68566548 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 8 7 7 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 2 2 2 3 3 4 4 4 5 5 5 6 6 7 8 9 9 11 11 12 12 13 13 14 14 15 16 16 17 10 4 7 10 8 17 5 8 18 6 19 20 7 11 12 9 10 13 15 22 14 21 16 23 15 24 25 17 26 27 2 1 1 1 1 2 1 1 1 1 1 1 1 2 2 2 1 1 1 1 1 1 2 1 2 1 1 1 1 1 4 2 5 8 18 3 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 5.5961 3.836 2.8013 3.027 2.2243 2.5323 3.5263 3.336 4.336 4.645 2 4.0571 4.8707 3.5455 2.51 4.3568 3.3152 2.5249 1.9132 1.6582 4.677 1.38 5.4906 3.8571 2.1975 4.6689 3.0031 -0.0237 -0.3024 2.1304 0.2854 -0.301 -1.2462 -1.247 1.2364 1.2364 0.2854 -2.1344 -2.1362 2.1304 -3.0364 -3.0355 3.0364 3.0364 0.6491 0.2353 -0.554 -2.1295 -2.1267 2.1232 -3.5724 -3.571 3.5722 3.5722 8 8 3 8 8 8 8 8 8 8 8 8 8 3 3 4 6 6 7 8 9 11 12 13 14 16 8 17 5 7 11 12 9 13 15 14 16 15 17 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 343 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 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 0 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C0732000000000000000000000000000000162C000003C400000000016005801C000001E00000000000C28C19E043CC093081000A8033577540082802035022008D8213864D80860FAC0D591942188608600C8C9C71C89C08E00000000000200000000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1,11-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-2,4,6,10(15),11,13-hexaen-16-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1,11-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-2,4,6,10(15),11,13-hexaen-16-one IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1,11-diazatetracyclo[7.7.0.0<SUP>2,7</SUP>.0<SUP>10,15</SUP>]hexadeca-2,4,6,10(15),11,13-hexaen-16-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1,11-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-2,4,6,10(15),11,13-hexaen-16-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1,11-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-2,4,6,10(15),11,13-hexaen-16-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1,11-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-2,4,6,10(15),11,13-hexaen-16-one InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C14H10N2O/c17-14-10-5-3-7-15-13(10)12-8-9-4-1-2-6-11(9)16(12)14/h1-7,12H,8H2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 WHBMVJSKJSRWAR-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 1.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 222.079312947 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C14H10N2O Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 222.24 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1C2C3=C(C=CC=N3)C(=O)N2C4=CC=CC=C41 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1C2C3=C(C=CC=N3)C(=O)N2C4=CC=CC=C41 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 33.2 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 222.079312947 17 1 0 1 0 0 0 0 1 -1