C131H104F10N20O9 — CID 161406696
1-(4-fluoro-3-methylphenyl)-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one;3-methyl-1-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-9-quinolin-3-yl-4H-pyrimido[5,4-c]quinolin-2-one;1-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-9-quinolin-3-yl-3,4-dihydropyrimido[5,4-c]quinolin-2-one;1-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-9-quinolin-3-yl-[1,3]oxazino[5,4-c]quinoline-2,4-dione (PubChem CID 161406696) has the molecular formula C131H104F10N20O9 and a molecular weight of 2292.38 g/mol. Its IUPAC name is 1-(4-fluoro-3-methylphenyl)-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one;3-methyl-1-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-9-quinolin-3-yl-4H-pyrimido[5,4-c]quinolin-2-one;1-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-9-quinolin-3-yl-3,4-dihydropyrimido[5,4-c]quinolin-2-one;1-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-9-quinolin-3-yl-[1,3]oxazino[5,4-c]quinoline-2,4-dione.
| Compound Name | 1-(4-fluoro-3-methylphenyl)-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one;3-methyl-1-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-9-quinolin-3-yl-4H-pyrimido[5,4-c]quinolin-2-one;1-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-9-quinolin-3-yl-3,4-dihydropyrimido[5,4-c]quinolin-2-one;1-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-9-quinolin-3-yl-[1,3]oxazino[5,4-c]quinoline-2,4-dione |
|---|---|
| PubChem CID | 161406696 |
| Molecular Formula | C131H104F10N20O9 |
| Molecular Weight | 2292.38 g/mol |
| Exact Mass | 2290.81 |
| IUPAC Name | 1-(4-fluoro-3-methylphenyl)-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one;3-methyl-1-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-9-quinolin-3-yl-4H-pyrimido[5,4-c]quinolin-2-one;1-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-9-quinolin-3-yl-3,4-dihydropyrimido[5,4-c]quinolin-2-one;1-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-9-quinolin-3-yl-[1,3]oxazino[5,4-c]quinoline-2,4-dione |
| SMILES | CCC(=O)N1CCN(c2ccc(-n3c(=O)oc(=O)c4cnc5ccc(-c6cnc7ccccc7c6)cc5c43)cc2C(F)(F)F)CC1.CCC(=O)N1CCN(c2ccc(N3C(=O)N(C)Cc4cnc5ccc(-c6cnc7ccccc7c6)cc5c43)cc2C(F)(F)F)CC1.CCC(=O)N1CCN(c2ccc(N3C(=O)NCc4cnc5ccc(-c6cnc7ccccc7c6)cc5c43)cc2C(F)(F)F)CC1.Cc1cc(-n2c(=O)ccc3cnc4ccc(-c5cnc6ccccc6c5)cc4c32)ccc1F |
| InChI | InChI=1S/C35H31F3N6O2.C34H29F3N6O2.C34H26F3N5O4.C28H18FN3O/c1-3-32(45)43-14-12-42(13-15-43)31-11-9-26(18-28(31)35(36,37)38)44-33-25(21-41(2)34(44)46)20-40-30-10-8-22(17-27(30)33)24-16-23-6-4-5-7-29(23)39-19-24;1-2-31(44)42-13-11-41(12-14-42)30-10-8-25(17-27(30)34(35,36)37)43-32-24(20-40-33(43)45)19-39-29-9-7-21(16-26(29)32)23-15-22-5-3-4-6-28(22)38-18-23;1-2-30(43)41-13-11-40(12-14-41)29-10-8-23(17-26(29)34(35,36)37)42-31-24-16-20(22-15-21-5-3-4-6-27(21)38-18-22)7-9-28(24)39-19-25(31)32(44)46-33(42)45;1-17-12-22(8-9-24(17)29)32-27(33)11-7-20-15-31-26-10-6-18(14-23(26)28(20)32)21-13-19-4-2-3-5-25(19)30-16-21/h4-11,16-20H,3,12-15,21H2,1-2H3;3-10,15-19H,2,11-14,20H2,1H3,(H,40,45);3-10,15-19H,2,11-14H2,1H3;2-16H,1H3 |
| InChIKey | VUXXQZADNXLERR-UHFFFAOYSA-N |
| XLogP | 26.11 |
| TPSA | 303.87 Ų |
| H-Bond Donors | 1 |
| H-Bond Acceptors | 22 |
| Rotatable Bonds | 14 |
| Heavy Atoms | 170 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2292.38 |
| LogP ≤ 5 | 26.11 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 22 |
| Structural Alerts | {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'} |
|---|