60189999 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 9 9 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 11 11 12 12 13 13 14 14 15 15 15 15 16 16 16 17 17 19 19 19 20 20 21 21 22 23 23 25 25 26 26 26 27 27 28 28 30 30 31 32 32 33 33 33 34 34 35 35 31 36 23 60 24 29 33 11 16 17 12 13 24 18 22 26 24 30 59 11 12 13 14 37 38 39 40 41 42 18 21 17 19 20 43 18 23 44 45 46 20 47 48 49 50 22 25 27 51 52 28 53 54 55 56 29 57 29 58 31 32 34 35 61 62 63 64 36 65 36 66 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 2 1 1 2 1 1 1 1 2 1 1 1 16 6 18 23 44 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 6.3966 8.1286 8.1286 6.3966 2.411 8.1286 7.2626 5.4503 8.1286 7.2626 8.1286 6.5555 7.9697 6.3966 9.8606 7.2626 8.9946 6.3966 10.3607 10.8607 5.4503 4.8667 7.2626 7.2626 5.043 5.1397 3.8353 4.014 3.406 8.1286 7.2626 8.9946 2 7.2626 8.9946 8.1286 8.3406 8.7392 6.1171 6.1171 8.4081 8.4081 10.0211 7.7995 9.3932 8.5961 9.8857 10.8356 11.4433 10.9683 7.0505 6.652 5.4128 5.729 4.9471 4.5504 3.4771 3.7635 8.6655 8.1286 9.5316 1.4348 1.7452 2.5652 6.7256 9.5316 -2.5171 -5.5171 4.8971 -1.5171 1.2635 2.8971 -0.0171 3.2018 -1.5171 1.3971 1.8971 0.69 0.69 1.8971 2.8971 3.3971 3.3971 2.8971 2.0311 2.8971 1.5924 2.3971 4.3971 -1.0171 0.6404 4.1524 2.3056 0.5251 1.3634 -2.5171 -3.0171 -3.0171 0.3519 -4.0171 -4.0171 -4.5171 1.3145 2.0048 1.1284 0.2516 0.2516 1.1284 3.496 3.7071 3.872 3.872 1.6326 1.6326 2.685 3.5077 4.9797 4.2894 0.1427 4.345 4.7417 3.9598 2.8117 -0.042 -1.2071 5.5171 -2.7071 0.6068 -0.2133 0.0971 -4.3271 -4.3271 8 8 8 8 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 14 14 16 21 21 22 25 27 28 30 30 31 32 34 35 18 22 18 21 23 22 25 27 28 29 29 31 32 34 35 36 36 0 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 825 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BB1800000000000000000000018005801600000003C608000000000005801F400001F00100800000F2CE19E0E33C6F3CC1600A8032462540082882021222008D8203E6C988E76E2C4F19B9470286ED61BD8E82790D0F30FA0000002000200004000000400040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1S)-2-(cyclopropylmethyl)-N-(2,4-difluorophenyl)-1-(hydroxymethyl)-7-methoxy-9-methyl-spiro[1,3-dihydropyrido[3,4-b]indole-4,3'-azetidine]-1'-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1S)-2-(cyclopropylmethyl)-N-(2,4-difluorophenyl)-1-(hydroxymethyl)-7-methoxy-9-methyl-1'-spiro[1,3-dihydropyrido[3,4-b]indole-4,3'-azetidine]carboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1<I>S</I>)-2-(cyclopropylmethyl)-<I>N</I>-(2,4-difluorophenyl)-1-(hydroxymethyl)-7-methoxy-9-methylspiro[1,3-dihydropyrido[3,4-b]indole-4,3&apos;-azetidine]-1&apos;-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1S)-2-(cyclopropylmethyl)-N-(2,4-difluorophenyl)-1-(hydroxymethyl)-7-methoxy-9-methylspiro[1,3-dihydropyrido[3,4-b]indole-4,3'-azetidine]-1'-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1S)-N-[2,4-bis(fluoranyl)phenyl]-2-(cyclopropylmethyl)-1-(hydroxymethyl)-7-methoxy-9-methyl-spiro[1,3-dihydropyrido[3,4-b]indole-4,3'-azetidine]-1'-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1S)-2-(cyclopropylmethyl)-N-(2,4-difluorophenyl)-7-methoxy-9-methyl-1-methylol-spiro[1,3-dihydro-beta-carboline-4,3'-azetidine]-1'-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C27H30F2N4O3/c1-31-22-10-18(36-2)6-7-19(22)24-25(31)23(12-34)32(11-16-3-4-16)13-27(24)14-33(15-27)26(35)30-21-8-5-17(28)9-20(21)29/h5-10,16,23,34H,3-4,11-15H2,1-2H3,(H,30,35)/t23-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 ANGGGRIYABJACC-HSZRJFAPSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 496.22859716 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C27H30F2N4O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 496.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CN1C2=C(C=CC(=C2)OC)C3=C1C(N(CC34CN(C4)C(=O)NC5=C(C=C(C=C5)F)F)CC6CC6)CO SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CN1C2=C(C=CC(=C2)OC)C3=C1[C@H](N(CC34CN(C4)C(=O)NC5=C(C=C(C=C5)F)F)CC6CC6)CO Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 70 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 496.22859716 36 1 1 0 0 0 0 0 1 -1