37367 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 17 8 8 8 7 7 7 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 2 2 3 4 5 5 5 6 6 7 7 7 8 8 9 9 10 11 11 13 13 14 14 15 15 16 16 16 17 17 19 19 20 20 21 21 22 22 24 25 25 25 26 26 26 18 11 23 12 23 8 12 16 10 11 23 25 26 9 14 10 15 13 12 27 19 20 17 28 18 29 30 31 32 18 33 21 34 22 35 24 36 24 37 38 39 40 41 42 43 44 1 1 1 2 2 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 11 2 6 12 27 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 9.8547 4 4.8104 4 6.4088 5.4339 2.5 7.1906 7.1906 6.4088 5 5.4339 6.6313 8.0846 8.0846 6.6313 8.9906 8.9906 7.5869 5.8983 7.8094 6.1208 3.5 7.0764 2 2 4.6701 8.0774 8.0774 6.0269 6.7693 7.2358 9.5264 8.0414 5.3058 8.4019 5.6663 7.2143 2.5369 1.69 1.4631 1.4631 1.69 2.5369 0.0492 -0.9749 -2.6577 0.7571 -2.0984 -0.074 -0.1089 -1.4749 -0.4749 0.1486 -0.9749 -1.8759 1.1235 -2.0096 0.0597 -3.0734 -1.4957 -0.4541 1.4182 1.8037 2.3932 2.7786 -0.1089 3.0734 0.7571 -0.9749 -0.45 -2.6296 0.6797 -3.2113 -3.6778 -2.9354 -1.8078 0.9965 1.6209 2.5759 3.2003 3.6778 1.0671 1.2941 0.4471 -0.6649 -1.5119 -1.2849 8 8 8 3 8 8 8 8 8 8 8 8 8 8 8 9 11 13 13 14 15 17 19 20 21 22 9 14 15 2 19 20 17 18 18 21 22 24 24 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 574 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B3000040000000000000000000000000000000000306000000400000000014000001E02000000000C0AE1982632C883000400A80325725C02820000210700088800E866980A60A2C193959D2008608600D8C8071080C00E00004020000200000000804000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl) N,N-dimethylcarbamate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N,N-dimethylcarbamic acid (7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl) ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (7-chloro-1-methyl-2-oxo-5-phenyl-3<I>H</I>-1,4-benzodiazepin-3-yl) <I>N</I>,<I>N</I>-dimethylcarbamate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl) N,N-dimethylcarbamate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (7-chloranyl-1-methyl-2-oxidanylidene-5-phenyl-3H-1,4-benzodiazepin-3-yl) N,N-dimethylcarbamate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N,N-dimethylcarbamic acid (7-chloro-2-keto-1-methyl-5-phenyl-3H-1,4-benzodiazepin-3-yl) ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C19H18ClN3O3/c1-22(2)19(25)26-17-18(24)23(3)15-10-9-13(20)11-14(15)16(21-17)12-7-5-4-6-8-12/h4-11,17H,1-3H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 PXBVEXGRHZFEOF-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.8 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 371.1036691 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C19H18ClN3O3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 371.8 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN1C2=C(C=C(C=C2)Cl)C(=NC(C1=O)OC(=O)N(C)C)C3=CC=CC=C3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN1C2=C(C=C(C=C2)Cl)C(=NC(C1=O)OC(=O)N(C)C)C3=CC=CC=C3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 62.2 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 371.1036691 26 1 0 1 0 0 0 0 1 -1