1-[4-fluoro-3-(trifluoromethyl)phenyl]-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

C131H101F13N20O9 — CID 159142495

About 1-[4-fluoro-3-(trifluoromethyl)phenyl]-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

1-[4-fluoro-3-(trifluoromethyl)phenyl]-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 159142495) has the molecular formula C131H101F13N20O9 and a molecular weight of 2346.35 g/mol. Its IUPAC name is 1-[4-fluoro-3-(trifluoromethyl)phenyl]-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.

Molecular Properties

• Compound Name: 1-[4-fluoro-3-(trifluoromethyl)phenyl]-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: 159142495
• Molecular Formula: C131H101F13N20O9
• Molecular Weight: 2346.35 g/mol
• Exact Mass: 2344.79
• IUPAC Name: 1-[4-fluoro-3-(trifluoromethyl)phenyl]-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.O=c1ccc2cnc3ccc(-c4cnc5ccccc5c4)cc3c2n1-c1ccc(F)c(C(F)(F)F)c1
• InChI: InChI=1S/C35H31F3N6O2.C34H29F3N6O2.C34H26F3N5O4.C28H15F4N3O/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;29-23-8-7-20(13-22(23)28(30,31)32)35-26(36)10-6-18-14-34-25-9-5-16(12-21(25)27(18)35)19-11-17-3-1-2-4-24(17)33-15-19/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;1-15H
• InChIKey: KIGLHNURMNVDMU-UHFFFAOYSA-N
• XLogP: 26.82
• TPSA: 303.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 22
• Rotatable Bonds: 14
• Heavy Atoms: 173
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2346.35
LogP ≤ 5	26.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-fluoro-3-(trifluoromethyl)phenyl]-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?

The IUPAC name of 1-[4-fluoro-3-(trifluoromethyl)phenyl]-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 (CID 159142495) is 1-[4-fluoro-3-(trifluoromethyl)phenyl]-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.

What is the SMILES notation for 1-[4-fluoro-3-(trifluoromethyl)phenyl]-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?

The canonical SMILES for 1-[4-fluoro-3-(trifluoromethyl)phenyl]-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 is 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.O=c1ccc2cnc3ccc(-c4cnc5ccccc5c4)cc3c2n1-c1ccc(F)c(C(F)(F)F)c1.

What is the InChIKey of 1-[4-fluoro-3-(trifluoromethyl)phenyl]-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?

The InChIKey is KIGLHNURMNVDMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H31F3N6O2.C34H29F3N6O2.C34H26F3N5O4.C28H15F4N3O/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;29-23-8-7-20(13-22(23)28(30,31)32)35-26(36)10-6-18-14-34-25-9-5-16(12-21(25)27(18)35)19-11-17-3-1-2-4-24(17)33-15-19/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;1-15H.

What are the key properties of 1-[4-fluoro-3-(trifluoromethyl)phenyl]-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?

1-[4-fluoro-3-(trifluoromethyl)phenyl]-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 has a molecular weight of 2346.35 g/mol, XLogP of 26.82, 14 rotatable bonds, 1 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-fluoro-3-(trifluoromethyl)phenyl]-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 is sourced from PubChem (CID 159142495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).