663844 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 8 8 7 7 7 7 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 2 3 3 3 4 4 4 5 6 6 7 7 7 8 8 9 10 11 11 12 12 12 13 13 14 16 16 16 17 17 18 18 19 20 20 21 21 22 22 23 24 24 25 26 5 10 15 9 12 31 17 24 25 14 25 26 8 9 15 10 14 18 11 13 20 16 27 28 15 21 19 17 29 30 32 33 19 34 35 22 36 23 37 23 38 39 26 40 41 42 1 1 2 1 1 1 1 1 1 2 2 1 1 2 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 2 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 5.8827 6.2478 4.4994 2.8022 4.8891 2.32 5.3818 5.3818 4.4878 6.2478 7.1138 3.6392 7.1138 4.4878 6.2478 3.6508 2.7906 3.5818 3.5818 8.0078 8.0078 8.9138 8.9138 3.6179 2 3.3199 3.0299 3.4204 4.2601 3.8696 5.0399 2.1813 2.5718 3.046 3.046 8.0006 8.0006 9.4496 9.4496 4.2053 1.4082 3.6901 -4.2518 -0.3275 -0.2929 2.7269 -4.2714 4.2714 -1.8275 -2.8275 -1.2929 -3.3275 -2.8275 0.217 -1.8275 -3.3622 -1.3275 1.217 1.727 -1.8067 -2.8483 -3.3622 -1.2929 -2.8483 -1.8067 3.3053 3.324 4.2598 0.3318 -0.3631 1.1023 1.7971 0.0108 1.8417 1.1468 -1.4946 -3.1604 -3.9822 -0.6729 -3.1604 -1.4946 3.1069 3.1392 4.7572 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 4 4 5 6 6 7 7 8 8 9 11 11 13 14 18 20 21 22 24 5 10 24 25 14 25 26 8 9 10 14 18 13 20 21 19 19 22 23 23 26 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 530 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07BB000000000000000000000000000000162C000003060C0000000000058C1FC00001E00140000000C0CC19E043DD4F7DC1000A903B477660082802D3532A029D8A13C7CDA886EBAC0DD939431886ED01BC8C9E7BFC8F08E80008040001200008001068000340000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 10-(3-imidazol-1-ylpropylamino)-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 10-[3-(1-imidazolyl)propylamino]-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 10-(3-imidazol-1-ylpropylamino)-15-oxa-14-azatetracyclo[7.6.1.0<SUP>2,7</SUP>.0<SUP>13,16</SUP>]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 10-(3-imidazol-1-ylpropylamino)-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 10-(3-imidazol-1-ylpropylamino)-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 10-(3-imidazol-1-ylpropylamino)-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C20H16N4O2/c25-19-13-4-1-2-5-14(13)20-18-16(23-26-20)7-6-15(17(18)19)22-8-3-10-24-11-9-21-12-24/h1-2,4-7,9,11-12,22H,3,8,10H2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 SIJFRVCYVJSYJY-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.5 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 344.12732577 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C20H16N4O2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 344.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C2C(=C1)C3=C4C(=NO3)C=CC(=C4C2=O)NCCCN5C=CN=C5 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C2C(=C1)C3=C4C(=NO3)C=CC(=C4C2=O)NCCCN5C=CN=C5 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 73 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 344.12732577 26 0 0 0 0 0 0 0 1 -1