64850416 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 8 8 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 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 10 11 11 12 12 13 13 14 14 15 16 17 17 18 18 19 19 20 21 21 21 10 16 21 5 8 10 7 9 28 6 22 23 7 24 25 26 27 9 11 12 13 14 29 15 30 16 17 15 31 32 18 19 33 20 34 20 35 36 37 38 39 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 2 2 1 1 2 1 1 1 1 2 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 5.8223 2.9556 4.6442 4.6442 3.6693 3.2354 3.6693 5.426 5.426 4.8667 6.32 6.32 4.1337 7.226 7.226 3.1781 4.3562 2.445 3.6231 2.6676 2 3.6693 3.0648 2.7506 2.7506 3.0648 3.6693 4.7822 6.3128 6.3128 7.7618 7.7618 4.9486 1.8526 3.7611 2.2131 1.8172 1.4075 2.1828 1.0403 0.156 -0.2294 -2.4764 -0.4519 -1.3529 -2.2538 -0.8529 -1.8529 0.7455 -0.3182 -2.3875 1.4257 -0.8321 -1.8737 1.131 2.4006 1.8111 3.0808 2.7861 -0.1387 0.1681 -0.3139 -0.9663 -1.7394 -2.3918 -2.8738 -3.0808 0.3017 -3.0075 -0.52 -2.1858 2.5834 1.6284 3.6853 3.2078 0.4537 -0.3215 -0.7312 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 11 12 13 13 14 16 17 18 19 9 11 12 14 15 16 17 15 18 19 20 20 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 361 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 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B3000000000000000000000000000000000000000306000000580000000014000001E00100000000C0CC1980632C683C004008802255250008208002522000888810E7CC80C6636C4F59B94316866F611C8E98798C8208E00000000000800200000000000100040000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2-methoxyphenyl)-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2-methoxyphenyl)-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2-methoxyphenyl)-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2-methoxyphenyl)-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2-methoxyphenyl)-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2-methoxyphenyl)-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C17H18N2O2/c1-21-16-10-5-2-7-13(16)17(20)19-12-6-11-18-14-8-3-4-9-15(14)19/h2-5,7-10,18H,6,11-12H2,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 NKVNCWXKCXNOQF-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 2021.05.07 282.136827821 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C17H18N2O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 282.34 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=CC=CC=C1C(=O)N2CCCNC3=CC=CC=C32 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=CC=CC=C1C(=O)N2CCCNC3=CC=CC=C32 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 41.6 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 282.136827821 21 0 0 0 0 0 0 0 1 -1