40573824 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 8 7 7 7 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 3 4 4 5 5 5 6 8 8 9 9 10 11 11 11 12 12 13 13 14 14 15 15 16 16 16 17 17 18 19 19 20 20 21 7 5 11 23 7 9 26 6 10 6 7 22 8 12 13 10 14 15 16 24 25 19 27 20 28 17 29 18 30 31 32 33 18 34 35 21 36 21 37 38 2 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 2 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 5 2 6 7 22 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 4.3104 3.5 5.9088 5.9088 4.5 4.9339 4.9339 4.3104 6.6906 6.6906 3 3.3216 4.6757 7.5846 7.5846 2 8.4906 8.4906 2.6981 4.0522 3.0634 4.1701 3.19 3.5826 2.8923 6.0468 3.095 5.2888 7.5774 7.5774 2 1.38 2 9.0264 9.0264 2.085 4.2788 2.6768 2.5166 0.8338 1.9573 -0.2897 0.8338 -0.0672 1.7348 -0.849 1.3338 0.3338 1.6998 -0.7 -1.7799 1.8684 -0.2009 1.6998 1.3546 0.313 -1.4818 -2.5617 -2.4127 1.3587 0.2968 1.9119 2.3104 2.5617 -0.1228 -1.8723 2.4884 -0.8208 2.3198 1.6998 1.0798 1.6667 0.0009 -1.3894 -3.1389 -2.8974 6 8 8 8 8 8 8 8 8 8 8 8 8 5 8 8 9 9 10 12 13 14 15 17 19 20 2 12 13 10 14 15 19 20 17 18 18 21 21 0 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 401 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 2 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 00000371E07B2000000000000000000000000000000000000000306000000400000000014000001E00100000000C28C1980432C082C00000A80325725400820000210200088881B874980860B2C091B1942008609400C8C8071888808E00000000000000200000000000000040000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3S)-3-(ethylamino)-4-phenyl-1,3-dihydro-1,5-benzodiazepin-2-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3S)-3-(ethylamino)-4-phenyl-1,3-dihydro-1,5-benzodiazepin-2-one IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3<I>S</I>)-3-(ethylamino)-4-phenyl-1,3-dihydro-1,5-benzodiazepin-2-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3S)-3-(ethylamino)-4-phenyl-1,3-dihydro-1,5-benzodiazepin-2-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3S)-3-(ethylamino)-4-phenyl-1,3-dihydro-1,5-benzodiazepin-2-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3S)-3-(ethylamino)-4-phenyl-1,3-dihydro-1,5-benzodiazepin-2-one InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C17H17N3O/c1-2-18-16-15(12-8-4-3-5-9-12)19-13-10-6-7-11-14(13)20-17(16)21/h3-11,16,18H,2H2,1H3,(H,20,21)/t16-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 YHOGOJIWCCURBM-INIZCTEOSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 279.137162174 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C17H17N3O Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 279.34 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCNC1C(=NC2=CC=CC=C2NC1=O)C3=CC=CC=C3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCN[C@H]1C(=NC2=CC=CC=C2NC1=O)C3=CC=CC=C3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 53.5 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 279.137162174 21 1 1 0 0 0 0 0 1 -1