72677064 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 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 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 16 16 17 17 18 20 20 21 21 22 22 23 23 25 25 26 27 27 28 28 28 29 29 30 30 26 31 20 47 19 24 28 11 12 19 14 16 39 15 18 40 19 25 45 11 12 13 14 32 33 34 35 15 17 36 37 16 20 38 18 21 22 41 42 23 43 24 44 24 46 26 27 29 30 48 49 50 51 31 52 31 53 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 2 1 1 1 1 1 1 2 1 1 1 1 2 1 2 1 1 1 2 1 1 2 1 1 1 1 2 1 1 1 16 7 15 20 38 3 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 6.3966 8.1286 8.1286 6.3966 2.411 7.2626 8.1286 5.4503 8.1286 7.2626 6.5555 7.9697 6.3966 8.1286 6.3966 7.2626 5.4503 4.8667 7.2626 7.2626 5.043 3.8353 4.014 3.406 8.1286 7.2626 8.9946 2 7.2626 8.9946 8.1286 6.1171 6.1171 8.4081 8.4081 8.3406 8.7392 7.7995 8.6655 5.2577 7.0505 6.652 5.4128 3.4771 8.6655 3.7635 8.1286 9.5316 1.4348 1.7452 2.5652 6.7256 9.5316 -2.5171 -5.5171 4.8971 -1.5171 1.2635 -0.0171 2.8971 3.2018 -1.5171 1.3971 0.69 0.69 1.8971 1.8971 2.8971 3.3971 1.5924 2.3971 -1.0171 4.3971 0.6404 2.3056 0.5251 1.3634 -2.5171 -3.0171 -3.0171 0.3519 -4.0171 -4.0171 -4.5171 1.1284 0.2516 0.2516 1.1284 1.3145 2.0048 3.7071 3.2071 3.7912 4.9797 4.2894 0.1427 2.8117 -1.2071 -0.042 5.5171 -2.7071 0.6068 -0.2133 0.0971 -4.3271 -4.3271 8 8 8 8 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 13 13 16 17 17 18 21 22 23 25 25 26 27 29 30 15 18 15 17 20 18 21 22 23 24 24 26 27 29 30 31 31 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 679 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 4 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BB1800000000000000000000000005801600000003C608000000000005801F400001F00100800000E2CE19E0E33C6F3C99600A803246254008288202122200899A03E6C988E76E2C4F19B9470286ED61BD8E82790D0F30FA0000002000200004000000400040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(2,4-difluorophenyl)-1-(hydroxymethyl)-7-methoxy-spiro[1,2,3,9-tetrahydropyrido[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 N-(2,4-difluorophenyl)-1-(hydroxymethyl)-7-methoxy-1'-spiro[1,2,3,9-tetrahydropyrido[3,4-b]indole-4,3'-azetidine]carboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-(2,4-difluorophenyl)-1-(hydroxymethyl)-7-methoxyspiro[1,2,3,9-tetrahydropyrido[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 N-(2,4-difluorophenyl)-1-(hydroxymethyl)-7-methoxyspiro[1,2,3,9-tetrahydropyrido[3,4-b]indole-4,3'-azetidine]-1'-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[2,4-bis(fluoranyl)phenyl]-1-(hydroxymethyl)-7-methoxy-spiro[1,2,3,9-tetrahydropyrido[3,4-b]indole-4,3'-azetidine]-1'-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(2,4-difluorophenyl)-7-methoxy-1-methylol-spiro[1,2,3,9-tetrahydro-beta-carboline-4,3'-azetidine]-1'-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C22H22F2N4O3/c1-31-13-3-4-14-17(7-13)26-20-18(8-29)25-9-22(19(14)20)10-28(11-22)21(30)27-16-5-2-12(23)6-15(16)24/h2-7,18,25-26,29H,8-11H2,1H3,(H,27,30) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 CDZHALMAZFHOTE-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 1.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 428.16599690 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C22H22F2N4O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 428.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=CC2=C(C=C1)C3=C(N2)C(NCC34CN(C4)C(=O)NC5=C(C=C(C=C5)F)F)CO SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=CC2=C(C=C1)C3=C(N2)C(NCC34CN(C4)C(=O)NC5=C(C=C(C=C5)F)F)CO Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 89.6 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 428.16599690 31 1 0 1 0 0 0 0 1 -1