3242282 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 8 8 7 7 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 1 1 1 1 2 3 3 3 4 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 12 13 13 14 14 15 16 16 16 17 17 17 18 19 19 19 11 18 9 10 11 12 15 32 6 7 20 21 8 22 23 9 24 25 10 26 27 28 29 30 31 12 13 14 16 15 18 17 33 34 35 36 37 38 19 39 40 41 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 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 40 41 6.3092 3.6756 5.4432 3.6636 4.9432 5.9432 4.3197 6.5667 4.5422 6.3442 5.4432 4.5772 4.4727 3.4945 2.9945 5.2158 2 3.0878 2.0933 5.0812 4.3846 6.5018 5.8053 3.9332 3.7611 7.1253 6.9533 3.9222 4.4043 6.4822 6.9642 3.5348 4.801 5.6766 5.6307 2.0648 1.3834 1.9352 2.0285 1.4767 2.1581 -0.3828 -3.3078 1.1172 0.0239 3.3078 3.3078 2.526 2.526 1.5511 1.5511 0.1172 -0.3828 -1.3774 -1.5853 -0.7192 -2.0465 -0.6147 -2.4988 -2.6033 3.9123 3.5768 3.5768 3.9123 3.0107 2.257 2.257 3.0107 1.5511 0.9466 0.9466 1.5511 0.6304 -2.5072 -2.4613 -1.5857 0.0019 -0.5499 -1.2313 -1.9867 -2.6681 -3.2199 8 8 8 8 8 4 4 12 13 14 12 15 13 14 15 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 348 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 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 00000371E0733000000000000000000000000000000160000000000000000580000000018000001E00100000000C0CC19E04028093C99000A80385705400828020270020009921B844D808607AC094B1940188609600C8C9471C0B003E80000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[5-(azepane-1-carbonyl)-2,4-dimethyl-1H-pyrrol-3-yl]ethanone IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[5-[1-azepanyl(oxo)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[5-(azepane-1-carbonyl)-2,4-dimethyl-1<I>H</I>-pyrrol-3-yl]ethanone IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[5-(azepane-1-carbonyl)-2,4-dimethyl-1H-pyrrol-3-yl]ethanone IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[5-(azepan-1-ylcarbonyl)-2,4-dimethyl-1H-pyrrol-3-yl]ethanone IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[5-(azepane-1-carbonyl)-2,4-dimethyl-1H-pyrrol-3-yl]ethanone InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C15H22N2O2/c1-10-13(12(3)18)11(2)16-14(10)15(19)17-8-6-4-5-7-9-17/h16H,4-9H2,1-3H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 OMQJODFFDCQXCO-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 262.168127949 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C15H22N2O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 262.35 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=C(NC(=C1C(=O)C)C)C(=O)N2CCCCCC2 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=C(NC(=C1C(=O)C)C)C(=O)N2CCCCCC2 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 53.2 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 262.168127949 19 0 0 0 0 0 0 0 1 -1