66486438 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 4 4 5 5 5 6 6 7 7 7 7 9 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 19 20 21 21 22 22 23 24 24 25 8 5 6 8 9 10 20 25 11 26 27 9 12 8 10 28 29 14 13 16 17 15 30 19 20 18 31 18 32 21 33 22 34 35 24 36 37 23 38 23 39 40 25 41 42 2 1 1 1 1 2 1 2 1 1 1 1 2 1 1 1 1 2 1 2 1 1 1 1 2 1 1 2 1 1 1 2 1 1 2 1 1 2 1 1 1 1 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 3.6123 5.2107 5.2107 3.3542 5.4333 5.9926 3.8019 4.2358 5.9926 4.2358 4.7002 6.8865 3.6123 6.8865 7.7926 4.9227 3.7446 7.7926 2.6235 3.9777 4.1897 3.0116 3.2341 2 2.3653 6.0046 5.7696 3.3172 3.3172 6.8793 6.8793 8.3283 5.5152 3.6067 8.3283 2.397 4.5907 4.3276 2.4191 2.7796 1.3869 1.9788 1.1637 0.6044 -1.6426 -3.9146 1.5793 -0.0191 -0.5191 0.3819 -1.0191 -1.4201 2.2595 0.5156 -2.2019 -1.5538 0.0017 3.2344 1.9647 -1.0399 -2.0528 -3.1328 3.9146 2.6449 3.6198 -2.8347 -3.7656 1.3385 2.1001 -0.1325 -0.9057 1.1355 -2.1737 0.3138 3.4172 1.3603 -1.352 -1.4757 -3.2252 4.519 2.4622 4.0416 -2.7423 -4.2503 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 4 4 6 6 9 11 11 12 13 13 14 15 16 17 19 21 22 24 20 25 9 12 14 16 17 15 19 20 18 18 21 22 24 23 23 25 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 497 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 0 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 00000371E07B20000000000000000000000000000000000000003C608000040000000001D000001E00000000000C08C19A043CC093081000A8033577540082802031022008D8213874980860F2C09191942008608600C8C8071889008E00000000000000200000000000000040000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-benzyl-4-(3-pyridyl)-3H-1,5-benzodiazepin-2-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-(phenylmethyl)-4-(3-pyridinyl)-3H-1,5-benzodiazepin-2-one IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-benzyl-4-pyridin-3-yl-3<I>H</I>-1,5-benzodiazepin-2-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-benzyl-4-pyridin-3-yl-3H-1,5-benzodiazepin-2-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-(phenylmethyl)-4-pyridin-3-yl-3H-1,5-benzodiazepin-2-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-benzyl-4-(3-pyridyl)-3H-1,5-benzodiazepin-2-one InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C21H17N3O/c25-21-13-19(17-9-6-12-22-14-17)23-18-10-4-5-11-20(18)24(21)15-16-7-2-1-3-8-16/h1-12,14H,13,15H2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 VSAGYNWLXLHURD-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 327.137162174 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C21H17N3O Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 327.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1C(=NC2=CC=CC=C2N(C1=O)CC3=CC=CC=C3)C4=CN=CC=C4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1C(=NC2=CC=CC=C2N(C1=O)CC3=CC=CC=C3)C4=CN=CC=C4 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 45.6 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 327.137162174 25 0 0 0 0 0 0 0 1 -1