57345711 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 17 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 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 13 14 14 14 15 15 16 17 18 18 19 20 20 20 21 21 21 22 22 23 23 24 24 25 25 26 27 27 28 28 30 31 31 32 32 33 33 34 35 29 9 15 16 30 10 11 13 12 14 16 19 30 56 34 35 10 11 12 36 37 38 39 40 41 18 42 43 20 21 44 17 19 17 22 23 24 25 45 46 47 48 49 50 26 51 27 52 28 53 26 54 55 29 57 29 58 31 32 33 34 59 35 60 61 62 1 1 1 2 2 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 1 2 1 1 1 2 1 2 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 2 1 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 11.4441 7.079 8.9138 3.8432 7.98 9.1034 5.2098 2.3761 7.98 7.2728 8.6871 8.8809 7.98 10.0784 6.8565 8.48 7.48 8.846 5.8242 10.3731 10.7585 7.1144 8.846 9.712 5.4362 6.0856 9.712 10.578 10.578 4.2193 3.6049 3.981 2.6144 3.3666 2 6.8344 6.8344 9.1255 9.1255 9.0189 9.5009 7.3694 7.7679 9.6567 10.9656 10.5559 9.7807 10.3041 11.1803 11.213 7.5065 8.309 9.712 4.8228 5.8614 5.443 9.712 11.115 4.5951 2.3812 3.5997 1.3859 -3.8717 0.9764 3.6341 2.3659 -0.8717 1.9513 1.3017 -0.9277 0.5425 -0.1646 -0.1646 0.9764 -1.8717 2.1738 1.9513 2.7332 2.7332 -2.3717 2.0907 3.1294 1.4408 3.7085 -3.3717 -1.8717 3.0573 3.8717 -3.8717 -2.3717 -3.3717 1.4393 0.6503 -0.2763 0.7879 -1.0653 -0.0011 0.2738 -0.603 -0.603 0.2738 0.3719 0.9764 -1.764 -2.4543 2.6283 2.9467 3.7219 3.3122 1.0191 0.9863 1.8625 4.1888 -3.6817 -1.2517 3.1474 4.4497 0.7272 -4.4917 -2.0617 -0.3616 1.3624 -1.6398 0.0842 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 15 15 17 18 18 19 22 23 24 25 27 28 31 31 32 33 34 35 17 19 22 23 24 25 26 27 28 26 29 29 32 33 34 35 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 760 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07BB0000400000000000000000000005800000000003C608000058000000001D000001E02100000000C6EC19A243EC693C81400A8023577540082882035272008D8213D6ED80E2676C5F79B873968E6F611D8E9879CC8208E04000040000810000800008000102000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[1'-[(4-chlorophenyl)methyl]-4-isopropyl-5-oxo-spiro[3H-1,4-benzoxazepine-2,3'-azetidine]-9-yl]pyridine-4-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[1'-[(4-chlorophenyl)methyl]-5-oxo-4-propan-2-yl-9-spiro[3H-1,4-benzoxazepine-2,3'-azetidine]yl]-4-pyridinecarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 <I>N</I>-[1&apos;-[(4-chlorophenyl)methyl]-5-oxo-4-propan-2-ylspiro[3<I>H</I>-1,4-benzoxazepine-2,3&apos;-azetidine]-9-yl]pyridine-4-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[1'-[(4-chlorophenyl)methyl]-5-oxo-4-propan-2-ylspiro[3H-1,4-benzoxazepine-2,3'-azetidine]-9-yl]pyridine-4-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[1'-[(4-chlorophenyl)methyl]-5-oxidanylidene-4-propan-2-yl-spiro[3H-1,4-benzoxazepine-2,3'-azetidine]-9-yl]pyridine-4-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[1'-(4-chlorobenzyl)-4-isopropyl-5-keto-spiro[3H-1,4-benzoxazepine-2,3'-azetidine]-9-yl]isonicotinamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C27H27ClN4O3/c1-18(2)32-17-27(15-31(16-27)14-19-6-8-21(28)9-7-19)35-24-22(26(32)34)4-3-5-23(24)30-25(33)20-10-12-29-13-11-20/h3-13,18H,14-17H2,1-2H3,(H,30,33) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 OBDOPOTXSUBMFN-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.5 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 490.1771684 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C27H27ClN4O3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 491.0 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C)N1CC2(CN(C2)CC3=CC=C(C=C3)Cl)OC4=C(C1=O)C=CC=C4NC(=O)C5=CC=NC=C5 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C)N1CC2(CN(C2)CC3=CC=C(C=C3)Cl)OC4=C(C1=O)C=CC=C4NC(=O)C5=CC=NC=C5 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 74.8 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 490.1771684 35 0 0 0 0 0 0 0 1 -1