8-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-3-fluoroanilino]-2-(4-fluorophenyl)-3-(trifluoromethyl)-2,7-naphthyridin-1-one

C31H20F5N5O4 — CID 71511130

IUPAC8-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-3-fluoroanilino]-2-(4-fluorophenyl)-3-(trifluoromethyl)-2,7-naphthyridin-1-one
SMILESCOc1cc2ncnc(Oc3ccc(Nc4nccc5cc(C(F)(F)F)n(-c6ccc(F)cc6)c(=O)c45)cc3F)c2cc1OC
InChIInChI=1S/C31H20F5N5O4/c1-43-24-13-20-22(14-25(24)44-2)38-15-39-29(20)45-23-8-5-18(12-21(23)33)40-28-27-16(9-10-37-28)11-26(31(34,35)36)41(30(27)42)19-6-3-17(32)4-7-19/h3-15H,1-2H3,(H,37,40)
InChIKeyUSISLAISXVNYDB-UHFFFAOYSA-N
MW621.52 g/mol
LogP7.18
Rot. Bonds7

About 8-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-3-fluoroanilino]-2-(4-fluorophenyl)-3-(trifluoromethyl)-2,7-naphthyridin-1-one

8-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-3-fluoroanilino]-2-(4-fluorophenyl)-3-(trifluoromethyl)-2,7-naphthyridin-1-one (PubChem CID 71511130) has the molecular formula C31H20F5N5O4 and a molecular weight of 621.52 g/mol. Its IUPAC name is 8-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-3-fluoroanilino]-2-(4-fluorophenyl)-3-(trifluoromethyl)-2,7-naphthyridin-1-one.

Molecular Properties

Compound Name8-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-3-fluoroanilino]-2-(4-fluorophenyl)-3-(trifluoromethyl)-2,7-naphthyridin-1-one
PubChem CID71511130
Molecular FormulaC31H20F5N5O4
Molecular Weight621.52 g/mol
Exact Mass621.14
IUPAC Name8-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-3-fluoroanilino]-2-(4-fluorophenyl)-3-(trifluoromethyl)-2,7-naphthyridin-1-one
SMILESCOc1cc2ncnc(Oc3ccc(Nc4nccc5cc(C(F)(F)F)n(-c6ccc(F)cc6)c(=O)c45)cc3F)c2cc1OC
InChIInChI=1S/C31H20F5N5O4/c1-43-24-13-20-22(14-25(24)44-2)38-15-39-29(20)45-23-8-5-18(12-21(23)33)40-28-27-16(9-10-37-28)11-26(31(34,35)36)41(30(27)42)19-6-3-17(32)4-7-19/h3-15H,1-2H3,(H,37,40)
InChIKeyUSISLAISXVNYDB-UHFFFAOYSA-N
XLogP7.18
TPSA100.39 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.52
LogP ≤ 57.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

4-bromo-8-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-3-fluoroanilino]-2-(4-fluorophenyl)-3-methyl-2,7-naphthyridin-1-one
CID 123730442
ethane;8-[3-fluoro-4-[7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]oxyanilino]-2-(4-fluorophenyl)-3-methyl-2,7-naphthyridin-1-one;molecular hydrogen
CID 144548544
8-[4-[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]oxy-3-fluoroanilino]-2-(4-fluorophenyl)-2,7-naphthyridin-1-one
CID 71510708
8-[4-(5,6-diaminopyrimidin-4-yl)oxy-3-fluoroanilino]-2-(4-fluorophenyl)-3-methyl-2,7-naphthyridin-1-one
CID 71510986
5-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-3-fluoroanilino]-3-(4-fluorophenyl)-2-methyl-1H-1,6-naphthyridin-4-one
CID 162670001
5-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-3-fluoroanilino]-3-[4-(trifluoromethyl)phenyl]-1,6-naphthyridin-4-ol
CID 137166843
5-[4-[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]oxy-3-fluoroanilino]-3-(4-fluorophenyl)-1H-1,6-naphthyridin-4-one
CID 71621792
5-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-3-methylanilino]-3-(2-fluorophenyl)-1H-1,6-naphthyridin-4-one
CID 71620996
5-[3-fluoro-4-[7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]oxyanilino]-3-(4-fluorophenyl)-1,6-naphthyridin-4-ol
CID 137060525
8-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyanilino]-2-[(4-fluorophenyl)methyl]-2,7-naphthyridin-1-one
CID 144548513
3-chloro-4-[4-[[6-[(dimethylamino)methyl]-7-(4-fluorophenyl)-8-oxo-2,7-naphthyridin-1-yl]amino]-2-fluorophenoxy]pyridine-2-carboxamide
CID 123197933
N-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]-4-(4-fluorophenyl)-3,5-dioxo-2-propan-2-yl-1,2,4-triazine-6-carboxamide
CID 90452671

Frequently Asked Questions

What is the IUPAC name of 8-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-3-fluoroanilino]-2-(4-fluorophenyl)-3-(trifluoromethyl)-2,7-naphthyridin-1-one?
The IUPAC name of 8-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-3-fluoroanilino]-2-(4-fluorophenyl)-3-(trifluoromethyl)-2,7-naphthyridin-1-one (CID 71511130) is 8-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-3-fluoroanilino]-2-(4-fluorophenyl)-3-(trifluoromethyl)-2,7-naphthyridin-1-one.
What is the SMILES notation for 8-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-3-fluoroanilino]-2-(4-fluorophenyl)-3-(trifluoromethyl)-2,7-naphthyridin-1-one?
The canonical SMILES for 8-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-3-fluoroanilino]-2-(4-fluorophenyl)-3-(trifluoromethyl)-2,7-naphthyridin-1-one is COc1cc2ncnc(Oc3ccc(Nc4nccc5cc(C(F)(F)F)n(-c6ccc(F)cc6)c(=O)c45)cc3F)c2cc1OC.
What is the InChIKey of 8-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-3-fluoroanilino]-2-(4-fluorophenyl)-3-(trifluoromethyl)-2,7-naphthyridin-1-one?
The InChIKey is USISLAISXVNYDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H20F5N5O4/c1-43-24-13-20-22(14-25(24)44-2)38-15-39-29(20)45-23-8-5-18(12-21(23)33)40-28-27-16(9-10-37-28)11-26(31(34,35)36)41(30(27)42)19-6-3-17(32)4-7-19/h3-15H,1-2H3,(H,37,40).
What are the key properties of 8-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-3-fluoroanilino]-2-(4-fluorophenyl)-3-(trifluoromethyl)-2,7-naphthyridin-1-one?
8-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-3-fluoroanilino]-2-(4-fluorophenyl)-3-(trifluoromethyl)-2,7-naphthyridin-1-one has a molecular weight of 621.52 g/mol, XLogP of 7.18, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-3-fluoroanilino]-2-(4-fluorophenyl)-3-(trifluoromethyl)-2,7-naphthyridin-1-one is sourced from PubChem (CID 71511130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).