67160877 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 42 43 44 45 46 47 8 8 7 7 6 6 6 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 1 1 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 11 11 12 12 13 13 14 14 15 16 16 17 17 18 20 20 20 21 21 22 23 23 24 24 24 25 19 22 25 5 6 11 19 20 40 7 26 27 8 28 29 9 30 31 10 32 33 10 12 13 16 17 14 34 15 35 15 19 36 18 37 18 38 39 21 41 42 22 23 24 25 43 44 45 46 47 2 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 2 1 2 1 1 1 1 1 1 2 1 1 1 1 1 2 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 40 41 42 43 44 45 46 47 9.2651 12.9562 4.4142 10.1369 4.8481 4.8481 5.823 5.823 6.6049 6.6049 3.4142 7.4988 7.4988 8.4049 8.4049 2.7071 2.7071 2 9.269 11.001 11.8689 11.9773 12.7809 11.2367 13.4529 4.8481 4.2436 4.2436 4.8481 6.3078 5.554 5.554 6.3078 7.4916 7.4916 8.9406 2.7071 2.7071 1.38 10.1393 11.3977 10.6006 12.9075 10.8201 10.7776 11.6534 14.0693 1.578 -1.1102 -0.4461 0.0814 0.4549 -1.3471 0.6774 -1.5696 0.0539 -0.9461 -0.4461 0.5886 -1.4808 0.0747 -0.9669 0.261 -1.1532 -0.4461 0.578 0.5847 0.0881 -0.906 0.4983 -1.578 -0.2422 1.0749 0.5928 -1.485 -1.9671 1.064 1.236 -2.1282 -1.9562 1.2085 -2.1007 -1.279 0.881 -1.7732 -0.4461 -0.5386 1.0612 1.0581 1.1053 -1.1189 -1.9947 -2.0372 -0.1751 8 8 8 8 8 8 8 8 8 8 8 2 2 9 9 10 12 13 14 21 21 23 22 25 10 12 13 14 15 15 22 23 25 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 544 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 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B300000000000000000000000000040012000000030000000058000000001C000001E00100000000C0CE19806320483C004408802AD52D0008208002422000888810E0CC80C263A84B51B863928E6C61188A987BC88C08EC0000200001000008000040000200000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-(cyclobutadienyl)-N-[(2-methyl-3-furyl)methyl]-1,2,4,5-tetrahydro-3-benzazepine-7-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-(cyclobutadienyl)-N-[(2-methyl-3-furanyl)methyl]-1,2,4,5-tetrahydro-3-benzazepine-7-carboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-(cyclobutadienyl)-<I>N</I>-[(2-methylfuran-3-yl)methyl]-1,2,4,5-tetrahydro-3-benzazepine-7-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-(cyclobutadienyl)-N-[(2-methylfuran-3-yl)methyl]-1,2,4,5-tetrahydro-3-benzazepine-7-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-(cyclobutadienyl)-N-[(2-methylfuran-3-yl)methyl]-1,2,4,5-tetrahydro-3-benzazepine-7-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-(cyclobutadienyl)-N-[(2-methyl-3-furyl)methyl]-1,2,4,5-tetrahydro-3-benzazepine-7-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C21H22N2O2/c1-15-19(9-12-25-15)14-22-21(24)18-6-5-16-7-10-23(20-3-2-4-20)11-8-17(16)13-18/h2-6,9,12-13H,7-8,10-11,14H2,1H3,(H,22,24) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 NARVMKYGJGVAPL-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 334.168127949 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C21H22N2O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 334.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=C(C=CO1)CNC(=O)C2=CC3=C(CCN(CC3)C4=CC=C4)C=C2 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=C(C=CO1)CNC(=O)C2=CC3=C(CCN(CC3)C4=CC=C4)C=C2 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 45.5 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 334.168127949 25 0 0 0 0 0 0 0 1 -1