N-[3-fluoro-4-[6-methoxy-7-(3-methylbutoxy)quinazolin-4-yl]oxyphenyl]-1,2-dimethyl-4-oxo-6-(trifluoromethoxy)quinoline-3-carboxamide

C33H30F4N4O6 — CID 139554444

IUPACN-[3-fluoro-4-[6-methoxy-7-(3-methylbutoxy)quinazolin-4-yl]oxyphenyl]-1,2-dimethyl-4-oxo-6-(trifluoromethoxy)quinoline-3-carboxamide
SMILESCOc1cc2c(Oc3ccc(NC(=O)c4c(C)n(C)c5ccc(OC(F)(F)F)cc5c4=O)cc3F)ncnc2cc1OCCC(C)C
InChIInChI=1S/C33H30F4N4O6/c1-17(2)10-11-45-28-15-24-21(14-27(28)44-5)32(39-16-38-24)46-26-9-6-19(12-23(26)34)40-31(43)29-18(3)41(4)25-8-7-20(47-33(35,36)37)13-22(25)30(29)42/h6-9,12-17H,10-11H2,1-5H3,(H,40,43)
InChIKeyPONZBADQWGUCSS-UHFFFAOYSA-N
MW654.62 g/mol
LogP7.31
Rot. Bonds10

About N-[3-fluoro-4-[6-methoxy-7-(3-methylbutoxy)quinazolin-4-yl]oxyphenyl]-1,2-dimethyl-4-oxo-6-(trifluoromethoxy)quinoline-3-carboxamide

N-[3-fluoro-4-[6-methoxy-7-(3-methylbutoxy)quinazolin-4-yl]oxyphenyl]-1,2-dimethyl-4-oxo-6-(trifluoromethoxy)quinoline-3-carboxamide (PubChem CID 139554444) has the molecular formula C33H30F4N4O6 and a molecular weight of 654.62 g/mol. Its IUPAC name is N-[3-fluoro-4-[6-methoxy-7-(3-methylbutoxy)quinazolin-4-yl]oxyphenyl]-1,2-dimethyl-4-oxo-6-(trifluoromethoxy)quinoline-3-carboxamide.

Molecular Properties

Compound NameN-[3-fluoro-4-[6-methoxy-7-(3-methylbutoxy)quinazolin-4-yl]oxyphenyl]-1,2-dimethyl-4-oxo-6-(trifluoromethoxy)quinoline-3-carboxamide
PubChem CID139554444
Molecular FormulaC33H30F4N4O6
Molecular Weight654.62 g/mol
Exact Mass654.21
IUPAC NameN-[3-fluoro-4-[6-methoxy-7-(3-methylbutoxy)quinazolin-4-yl]oxyphenyl]-1,2-dimethyl-4-oxo-6-(trifluoromethoxy)quinoline-3-carboxamide
SMILESCOc1cc2c(Oc3ccc(NC(=O)c4c(C)n(C)c5ccc(OC(F)(F)F)cc5c4=O)cc3F)ncnc2cc1OCCC(C)C
InChIInChI=1S/C33H30F4N4O6/c1-17(2)10-11-45-28-15-24-21(14-27(28)44-5)32(39-16-38-24)46-26-9-6-19(12-23(26)34)40-31(43)29-18(3)41(4)25-8-7-20(47-33(35,36)37)13-22(25)30(29)42/h6-9,12-17H,10-11H2,1-5H3,(H,40,43)
InChIKeyPONZBADQWGUCSS-UHFFFAOYSA-N
XLogP7.31
TPSA113.80 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.62
LogP ≤ 57.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

N-[3-fluoro-4-[7-methoxy-6-(3-methoxypropoxy)quinazolin-4-yl]oxyphenyl]-1,2-dimethyl-4-oxo-6-(trifluoromethoxy)quinoline-3-carboxamide
CID 139533679
N-[4-[7-[6-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]amino]-6-oxohexoxy]-6-methoxyquinazolin-4-yl]oxy-3-fluorophenyl]-1,2-dimethyl-4-oxo-6-(trifluoromethoxy)quinoline-3-carboxamide
CID 166150488
N-[4-[7-[2-[3-[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]ethynyl]anilino]-2-oxoethoxy]-6-methoxyquinazolin-4-yl]oxy-3-fluorophenyl]-1,2-dimethyl-4-oxo-6-(trifluoromethoxy)quinoline-3-carboxamide
CID 166150438
N-[4-[7-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carbonyl]-2,7-diazaspiro[3.5]nonan-7-yl]-2-oxoethoxy]-6-methoxyquinazolin-4-yl]oxy-3-fluorophenyl]-1,2-dimethyl-4-oxo-6-(trifluoromethoxy)quinoline-3-carboxamide
CID 175806276
3-[2-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-3-fluorophenyl]acetyl]-6-ethyl-1,2-dimethylquinolin-4-one
CID 159567255
N-[4-[7-[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]amino]-5-hydroxypentoxy]-6-methoxyquinazolin-4-yl]oxy-3-fluorophenyl]-6-ethyl-1,2-dimethyl-4-oxoquinoline-3-carboxamide
CID 156785434
N-[4-[7-[10-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]-10-oxodecoxy]-6-methoxyquinazolin-4-yl]oxy-3-fluorophenyl]-6-ethyl-1,2-dimethyl-4-oxoquinoline-3-carboxamide
CID 167228380
N-[4-[7-[10-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-4-yl]amino]-10-oxodecoxy]-6-methoxyquinazolin-4-yl]oxy-3-fluorophenyl]-6-ethyl-1,2-dimethyl-4-oxoquinoline-3-carboxamide
CID 156785416
N-[4-[7-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-2-oxoethoxy]-6-methoxyquinazolin-4-yl]oxy-3-fluorophenyl]-6-ethyl-1,2-dimethyl-4-oxoquinoline-3-carboxamide
CID 167228368
N-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-3,5-dimethyl-2-oxo-1-[4-(trifluoromethoxy)phenyl]imidazole-4-carboxamide
CID 141406123
N-[3-fluoro-4-[7-(3-hydroxy-2-methylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxyphenyl]-1,2,6-trimethyl-4-oxoquinoline-3-carboxamide
CID 135144516
N-[3-fluoro-4-[7-(hydroxymethyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]oxyphenyl]-1,2,6-trimethyl-4-oxoquinoline-3-carboxamide
CID 126617629

Frequently Asked Questions

What is the IUPAC name of N-[3-fluoro-4-[6-methoxy-7-(3-methylbutoxy)quinazolin-4-yl]oxyphenyl]-1,2-dimethyl-4-oxo-6-(trifluoromethoxy)quinoline-3-carboxamide?
The IUPAC name of N-[3-fluoro-4-[6-methoxy-7-(3-methylbutoxy)quinazolin-4-yl]oxyphenyl]-1,2-dimethyl-4-oxo-6-(trifluoromethoxy)quinoline-3-carboxamide (CID 139554444) is N-[3-fluoro-4-[6-methoxy-7-(3-methylbutoxy)quinazolin-4-yl]oxyphenyl]-1,2-dimethyl-4-oxo-6-(trifluoromethoxy)quinoline-3-carboxamide.
What is the SMILES notation for N-[3-fluoro-4-[6-methoxy-7-(3-methylbutoxy)quinazolin-4-yl]oxyphenyl]-1,2-dimethyl-4-oxo-6-(trifluoromethoxy)quinoline-3-carboxamide?
The canonical SMILES for N-[3-fluoro-4-[6-methoxy-7-(3-methylbutoxy)quinazolin-4-yl]oxyphenyl]-1,2-dimethyl-4-oxo-6-(trifluoromethoxy)quinoline-3-carboxamide is COc1cc2c(Oc3ccc(NC(=O)c4c(C)n(C)c5ccc(OC(F)(F)F)cc5c4=O)cc3F)ncnc2cc1OCCC(C)C.
What is the InChIKey of N-[3-fluoro-4-[6-methoxy-7-(3-methylbutoxy)quinazolin-4-yl]oxyphenyl]-1,2-dimethyl-4-oxo-6-(trifluoromethoxy)quinoline-3-carboxamide?
The InChIKey is PONZBADQWGUCSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30F4N4O6/c1-17(2)10-11-45-28-15-24-21(14-27(28)44-5)32(39-16-38-24)46-26-9-6-19(12-23(26)34)40-31(43)29-18(3)41(4)25-8-7-20(47-33(35,36)37)13-22(25)30(29)42/h6-9,12-17H,10-11H2,1-5H3,(H,40,43).
What are the key properties of N-[3-fluoro-4-[6-methoxy-7-(3-methylbutoxy)quinazolin-4-yl]oxyphenyl]-1,2-dimethyl-4-oxo-6-(trifluoromethoxy)quinoline-3-carboxamide?
N-[3-fluoro-4-[6-methoxy-7-(3-methylbutoxy)quinazolin-4-yl]oxyphenyl]-1,2-dimethyl-4-oxo-6-(trifluoromethoxy)quinoline-3-carboxamide has a molecular weight of 654.62 g/mol, XLogP of 7.31, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-fluoro-4-[6-methoxy-7-(3-methylbutoxy)quinazolin-4-yl]oxyphenyl]-1,2-dimethyl-4-oxo-6-(trifluoromethoxy)quinoline-3-carboxamide is sourced from PubChem (CID 139554444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).