67229062 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 8 7 7 7 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 2 2 3 3 4 4 4 5 5 5 6 6 7 7 7 8 9 10 11 11 12 12 13 13 14 14 15 15 16 17 17 18 18 19 19 20 20 21 8 5 6 8 9 10 11 34 35 7 22 23 9 12 11 24 25 10 14 13 26 27 15 28 17 18 16 29 16 30 31 19 32 20 33 21 36 21 37 38 2 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 2 1 1 1 2 1 1 1 1 2 1 2 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 6.3981 4.666 4.666 2.934 4.666 3.8 3.8 5.5321 3.8 5.5321 3.8 2.9061 6.3981 2.9061 2 2 6.3981 7.2641 7.2641 8.1301 8.1301 4.8781 5.2766 3.588 3.1894 4.0121 4.4106 2.9132 2.9132 1.4643 1.4643 5.8612 7.2641 2.934 2.397 7.2641 8.6671 8.6671 0.06 0.06 2.06 -2.94 -0.94 0.56 -1.44 0.56 1.56 1.56 -2.44 0.0253 2.06 2.0947 0.5392 1.5808 3.06 1.56 3.56 2.06 3.06 -1.5226 -0.8323 -0.8574 -1.5477 -3.0226 -2.3323 -0.5946 2.7146 0.2271 1.8929 3.37 0.94 -3.56 -2.63 4.18 1.75 3.37 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 3 3 6 6 8 9 12 13 13 14 15 17 18 19 20 6 8 9 10 9 12 10 14 15 17 18 16 16 19 20 21 21 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 401 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 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 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B2000000000000000000000000000000000000000306080000000000000814000001E00100000000C08C1980430C083400000A803257254008200002102000888812874980860B2C0D591942008609600C8C8071888808E00000000000000200000000000000040000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(3-aminopropyl)-3-phenyl-quinoxalin-2-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(3-aminopropyl)-3-phenyl-2-quinoxalinone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(3-aminopropyl)-3-phenylquinoxalin-2-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(3-aminopropyl)-3-phenylquinoxalin-2-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(3-azanylpropyl)-3-phenyl-quinoxalin-2-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(3-aminopropyl)-3-phenyl-quinoxalin-2-one InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C17H17N3O/c18-11-6-12-20-15-10-5-4-9-14(15)19-16(17(20)21)13-7-2-1-3-8-13/h1-5,7-10H,6,11-12,18H2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 BZUDERNJDTUIMZ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 1.9 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 279.137162174 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C17H17N3O Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 279.34 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C(C=C1)C2=NC3=CC=CC=C3N(C2=O)CCCN SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C(C=C1)C2=NC3=CC=CC=C3N(C2=O)CCCN Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 58.7 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 279.137162174 21 0 0 0 0 0 0 0 1 -1