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 26 27 9 24 25 30 31 28 29 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 5.9107 5.9703 3.3095 3.9681 5.6298 4.9713 3.0286 2.9691 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 0.7308 1.5257 0.2443 -0.2047 2.2326 2.6816 1.7461 0.9513 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 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.04.04 450 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.384 Cactvs xemistry.com 2011.04.04 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.384 Cactvs xemistry.com 2011.04.04 0 Count Rotatable Bond 5 E_NROTBONDS 3.384 Cactvs xemistry.com 2011.04.04 1 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.384 Cactvs xemistry.com 2011.04.04 00000371E07B20000400000000000000000000000000000000003C6080000400000000014000001E02000000000C0EC1982433C683000400A002266264008208012027000988002F6E980E66A285BB9B973828E6C01188E80790C0200E00200020000810000040004000102000000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.04.04 8-chloro-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzoxazepine IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.04.04 8-chloro-6-(4-methyl-1-piperazinyl)benzo[b][1,4]benzoxazepine IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.04.04 8-chloro-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzoxazepine IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.04.04 8-chloranyl-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzoxazepine IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.04.04 8-chloro-6-(4-methylpiperazino)benzo[b][1,4]benzoxazepine InChI Standard 1 1.0.3 InChI nist.gov 2011.04.04 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 1.0.3 InChI nist.gov 2011.04.04 XJGVXQDUIWGIRW-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2011.04.04 3.1 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.04.04 327.11384 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.04.04 C18H18ClN3O Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.04.04 327.80802 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.04.04 CN1CCN(CC1)C2=NC3=CC=CC=C3OC4=C2C=C(C=C4)Cl SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.04.04 CN1CCN(CC1)C2=NC3=CC=CC=C3OC4=C2C=C(C=C4)Cl Topological Polar Surface Area 7 E_TPSA 3.384 Cactvs xemistry.com 2011.04.04 28.1 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2011.04.04 327.11384 23 0 0 0 0 0 0 0 1 1