776361 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 8 8 7 7 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 2 3 3 3 4 5 5 5 6 6 7 8 8 9 10 10 11 13 13 14 15 15 16 16 17 17 17 18 18 19 20 20 20 4 7 12 9 17 23 11 6 7 11 9 12 8 10 15 13 12 16 14 14 21 22 18 24 19 25 20 26 27 19 28 29 30 31 32 1 1 2 1 1 1 2 1 2 1 2 1 1 1 2 1 1 2 1 2 1 1 1 1 1 1 1 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 4.3009 4.666 2.9176 3.3073 3.8 3.8 4.666 5.5321 2.9061 5.5321 2.9061 4.666 2 2 6.426 6.426 2.0574 7.3321 7.3321 2.069 1.4643 1.4643 3.4581 6.4188 6.4188 1.4482 1.8387 7.8678 7.8678 2.689 2.0762 1.449 -2.7246 1.1997 1.2343 -2.7442 -1.3003 -0.3003 -1.8003 -1.3003 0.2344 -0.3003 -1.835 0.1997 -0.2795 -1.3211 -1.835 0.2344 1.7443 -1.3211 -0.2795 2.7442 0.0326 -1.6332 1.538 -2.4549 0.8543 1.859 1.1642 -1.6332 0.0326 2.737 3.3642 2.7514 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 4 5 5 5 6 8 8 9 10 11 13 15 16 18 4 7 11 6 7 11 9 10 15 13 16 14 14 18 19 19 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 400 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 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 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C07B30000000000000000000000000000001600000003060C0000000000058C1F400001E00140000000C0CC19E0432C4F2D00000A903A47242008200002522002898A13C6CDA0826BAC0959384318866D019C8C9C7BFC8F08E80008040001200008001068000340000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 10-(ethylamino)-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-(ethylamino)-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-(ethylamino)-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-(ethylamino)-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-(ethylamino)-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-(ethylamino)-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/C16H12N2O2/c1-2-17-11-7-8-12-14-13(11)15(19)9-5-3-4-6-10(9)16(14)20-18-12/h3-8,17H,2H2,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 HUALQAGSQPUHSR-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.8 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 264.089877630 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C16H12N2O2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 264.28 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCNC1=C2C3=C(C4=CC=CC=C4C2=O)ON=C3C=C1 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCNC1=C2C3=C(C4=CC=CC=C4C2=O)ON=C3C=C1 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 55.1 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 264.089877630 20 0 0 0 0 0 0 0 1 -1