3964 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 17 8 7 7 7 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 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 11 11 11 12 12 13 14 14 15 15 16 17 17 18 19 20 20 21 21 22 22 23 18 13 16 6 7 10 8 9 11 10 14 8 24 25 9 26 27 28 29 30 31 12 32 33 34 13 15 17 16 20 18 35 21 19 36 19 37 22 38 23 39 23 40 41 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 2 1 2 2 1 1 1 1 1 1 1 2 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 2 5.8374 4.9036 4.0358 6.3374 3.9064 5.4669 3.4725 5.033 5.3374 3.6019 4.7139 4.9364 6.9609 3.7234 6.7384 4.1839 2.9544 3.1862 7.9514 7.4909 8.7204 8.4886 3.3095 3.9681 5.9107 5.9703 3.0286 2.9691 5.6298 4.9713 4.1605 3.3329 3.0433 3.5925 4.3288 2.7333 8.0824 7.346 9.3122 8.9415 -1.4271 -2.7541 0.3375 2.1394 -0.5635 0.4122 1.1637 1.3132 2.0647 -0.5635 3.0404 -1.3453 -2.3202 -1.3453 -1.023 -2.3202 -3.0404 -1.7255 -2.741 -1.023 -3.0404 -1.7256 -2.7411 0.2443 -0.2047 0.7308 1.5257 1.7461 0.9513 2.2326 2.6816 3.3094 3.599 2.7714 -0.4169 -3.6432 -3.1645 -0.417 -3.6432 -1.5405 -3.1645 8 8 8 8 8 8 8 8 8 8 8 8 12 12 13 14 14 15 16 17 18 20 21 22 13 15 17 16 20 18 21 19 19 22 23 23 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 450 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 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 1 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B20000400000000000000000000000000000000003C6080000400000000014000001E02000000000C0EC1982433C683000400A002266264008208012027000988002F6E980E66A285BB9B973828E6C01188E80790C0200E00200020000810000040004000102000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 8-chloro-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzoxazepine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 8-chloro-6-(4-methyl-1-piperazinyl)benzo[b][1,4]benzoxazepine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 8-chloro-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzoxazepine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 8-chloro-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzoxazepine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 8-chloranyl-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzoxazepine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 8-chloro-6-(4-methylpiperazino)benzo[b][1,4]benzoxazepine InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C18H18ClN3O/c1-21-8-10-22(11-9-21)18-14-12-13(19)6-7-16(14)23-17-5-3-2-4-15(17)20-18/h2-7,12H,8-11H2,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 XJGVXQDUIWGIRW-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.1 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 327.1138399 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C18H18ClN3O Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 327.8 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN1CCN(CC1)C2=NC3=CC=CC=C3OC4=C2C=C(C=C4)Cl SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN1CCN(CC1)C2=NC3=CC=CC=C3OC4=C2C=C(C=C4)Cl Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 28.1 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 327.1138399 23 0 0 0 0 0 0 0 1 1