13071895 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 8 8 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 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 3 3 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 12 12 12 13 13 14 14 15 15 16 16 17 18 19 19 20 20 21 21 22 22 23 23 24 25 25 26 26 27 28 28 29 30 30 30 18 27 30 6 9 12 7 11 8 18 39 7 8 31 32 33 34 35 10 13 11 14 15 36 37 38 16 40 17 41 19 20 17 42 43 21 22 44 23 45 25 26 24 46 24 47 48 27 49 28 50 29 29 51 52 53 54 55 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 2 1 2 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 6 3 7 8 31 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 54 55 6.0625 2.9888 8.9079 7.933 6.3207 7.933 7.4991 7.3095 9.6897 9.6897 8.9079 9.1304 10.5837 10.5837 9.1304 11.4898 11.4898 5.6972 10.086 8.3974 4.7083 10.3085 8.6199 9.5755 4.343 4.0848 3.3542 3.096 2.7307 2 8.1378 7.0144 7.0144 7.112 7.854 8.526 9.2684 9.7349 6.0942 10.5765 10.5765 12.0255 12.0255 10.5405 7.8049 10.901 8.1654 9.7134 4.7296 4.3114 2.7095 2.1176 2.0924 1.3869 1.9076 -3.6474 -0.5567 -1.5244 0.5001 -1.9347 -1.3019 -0.4009 -2.0837 -0.9009 0.0991 0.7226 -2.4993 -1.4356 0.6338 1.6975 -0.9217 0.1199 -2.7165 1.9923 2.3777 -2.5674 2.9672 3.3526 3.6474 -1.6366 -3.3493 -1.4875 -3.2002 -2.2694 -0.4076 -1.8871 -0.0143 -0.7875 -2.6714 -2.3802 -2.6373 -3.1038 -2.3614 -1.3575 -2.0555 1.2537 -1.2338 0.432 1.5706 2.1949 3.1499 3.7743 4.2518 -1.1518 -3.9264 -3.685 -2.177 0.2055 -0.3152 -1.0207 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 6 9 9 10 13 14 15 15 16 19 20 21 21 22 23 25 26 27 28 8 10 13 14 16 17 19 20 17 22 23 25 26 24 24 27 28 29 29 0 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 601 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 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 00000371E07B30000000000000000000000000000000000000003060C0000400000000015000001E00100000000C2CC1980632C683C00400A803257254008208002522000888812E6CD80C66B2C4F59B94312864D611C8E987BAC8D08E00000100000200000000020000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-methoxy-N-[(1-methyl-5-phenyl-2,3-dihydro-1,4-benzodiazepin-2-yl)methyl]benzamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-methoxy-N-[(1-methyl-5-phenyl-2,3-dihydro-1,4-benzodiazepin-2-yl)methyl]benzamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-methoxy-<I>N</I>-[(1-methyl-5-phenyl-2,3-dihydro-1,4-benzodiazepin-2-yl)methyl]benzamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-methoxy-N-[(1-methyl-5-phenyl-2,3-dihydro-1,4-benzodiazepin-2-yl)methyl]benzamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-methoxy-N-[(1-methyl-5-phenyl-2,3-dihydro-1,4-benzodiazepin-2-yl)methyl]benzamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-methoxy-N-[(1-methyl-5-phenyl-2,3-dihydro-1,4-benzodiazepin-2-yl)methyl]benzamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C25H25N3O2/c1-28-20(17-27-25(29)19-11-8-12-21(15-19)30-2)16-26-24(18-9-4-3-5-10-18)22-13-6-7-14-23(22)28/h3-15,20H,16-17H2,1-2H3,(H,27,29) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 TZJZXCQZXSCAMT-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 399.19467705 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C25H25N3O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 399.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CN1C(CN=C(C2=CC=CC=C21)C3=CC=CC=C3)CNC(=O)C4=CC(=CC=C4)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CN1C(CN=C(C2=CC=CC=C21)C3=CC=CC=C3)CNC(=O)C4=CC(=CC=C4)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 53.9 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 399.19467705 30 1 0 1 0 0 0 0 1 -1