69897714 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 8 8 8 7 7 7 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 2 2 3 3 4 4 4 5 5 6 6 7 7 7 8 8 9 9 10 11 11 12 12 12 13 14 15 17 17 18 19 19 19 20 20 21 21 22 22 23 23 24 7 9 8 10 11 19 16 17 32 14 18 16 18 8 11 25 26 27 10 13 15 28 29 13 14 16 30 15 31 20 21 33 34 35 36 22 37 23 38 24 39 24 40 41 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 2 1 2 1 1 1 1 7 1 8 11 25 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 28 29 30 31 32 33 34 35 36 37 38 39 40 41 5.5022 5.5022 2.8641 9.0106 9.0221 9.9282 4.5961 4.5961 6.3961 6.3961 3.732 8.1282 7.2622 8.1282 7.2622 9.0221 9.8707 9.9282 2 9.8592 10.7425 10.7194 11.6027 11.5911 4.5997 3.9853 4.3871 4.1324 3.3353 7.2622 7.2622 8.4701 10.4639 2.3121 1.4643 1.6879 9.3187 10.7497 10.7122 12.1432 12.1244 -0.4753 -2.5446 -0.9824 0.5247 -2.5446 -0.9891 -0.9891 -2.0307 -1.0099 -2.0099 -0.4858 -1.0099 -0.5099 -2.0099 -2.5099 -0.4753 1.0347 -2.0307 -0.4791 2.0346 0.5447 2.5446 1.0547 2.0546 -0.3691 -1.9246 -2.6144 -0.0124 -0.0093 0.1101 -3.1299 0.8285 -2.3428 0.0566 -0.167 -1.0148 2.3384 -0.0752 3.1645 0.7509 2.3708 8 8 8 8 3 8 8 8 8 8 8 8 8 8 8 8 8 8 5 5 6 6 7 9 9 10 12 12 12 14 17 17 20 21 22 23 14 18 16 18 11 10 13 15 13 14 16 15 20 21 22 23 24 24 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 405 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 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 00000371E07B30000000000000000000000000000000000000003C6881000000000000B1F400001E00100000000C1CA19E0637F6F6C81400A003266364008288293122A009D8203EEC988D2EE2C4F9DB863C2AEFD01BCAE827B0D0130E20400102000240004080020400048000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 7-(methoxymethyl)-N-phenyl-7,8-dihydro-[1,4]dioxino[2,3-g]quinazolin-4-amine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 7-(methoxymethyl)-N-phenyl-7,8-dihydro-[1,4]dioxino[2,3-g]quinazolin-4-amine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 7-(methoxymethyl)-<I>N</I>-phenyl-7,8-dihydro-[1,4]dioxino[2,3-g]quinazolin-4-amine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 7-(methoxymethyl)-N-phenyl-7,8-dihydro-[1,4]dioxino[2,3-g]quinazolin-4-amine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 7-(methoxymethyl)-N-phenyl-7,8-dihydro-[1,4]dioxino[2,3-g]quinazolin-4-amine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [7-(methoxymethyl)-7,8-dihydro-[1,4]dioxino[2,3-g]quinazolin-4-yl]-phenyl-amine InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C18H17N3O3/c1-22-9-13-10-23-16-8-15-14(7-17(16)24-13)18(20-11-19-15)21-12-5-3-2-4-6-12/h2-8,11,13H,9-10H2,1H3,(H,19,20,21) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 GQEGZEBUSNEQLH-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 323.12699141 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C18H17N3O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 323.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COCC1COC2=C(O1)C=C3C(=C2)N=CN=C3NC4=CC=CC=C4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COCC1COC2=C(O1)C=C3C(=C2)N=CN=C3NC4=CC=CC=C4 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 65.5 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 323.12699141 24 1 0 1 0 0 0 0 1 -1