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

C32H28F4N4O7 — CID 139533679

IUPACN-[3-fluoro-4-[7-methoxy-6-(3-methoxypropoxy)quinazolin-4-yl]oxyphenyl]-1,2-dimethyl-4-oxo-6-(trifluoromethoxy)quinoline-3-carboxamide
SMILESCOCCCOc1cc2c(Oc3ccc(NC(=O)c4c(C)n(C)c5ccc(OC(F)(F)F)cc5c4=O)cc3F)ncnc2cc1OC
InChIInChI=1S/C32H28F4N4O7/c1-17-28(29(41)21-13-19(47-32(34,35)36)7-8-24(21)40(17)2)30(42)39-18-6-9-25(22(33)12-18)46-31-20-14-27(45-11-5-10-43-3)26(44-4)15-23(20)37-16-38-31/h6-9,12-16H,5,10-11H2,1-4H3,(H,39,42)
InChIKeyOCMLWUATRMATBW-UHFFFAOYSA-N
MW656.59 g/mol
LogP6.30
Rot. Bonds11

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

N-[3-fluoro-4-[7-methoxy-6-(3-methoxypropoxy)quinazolin-4-yl]oxyphenyl]-1,2-dimethyl-4-oxo-6-(trifluoromethoxy)quinoline-3-carboxamide (PubChem CID 139533679) has the molecular formula C32H28F4N4O7 and a molecular weight of 656.59 g/mol. Its IUPAC name is N-[3-fluoro-4-[7-methoxy-6-(3-methoxypropoxy)quinazolin-4-yl]oxyphenyl]-1,2-dimethyl-4-oxo-6-(trifluoromethoxy)quinoline-3-carboxamide.

Molecular Properties

Compound NameN-[3-fluoro-4-[7-methoxy-6-(3-methoxypropoxy)quinazolin-4-yl]oxyphenyl]-1,2-dimethyl-4-oxo-6-(trifluoromethoxy)quinoline-3-carboxamide
PubChem CID139533679
Molecular FormulaC32H28F4N4O7
Molecular Weight656.59 g/mol
Exact Mass656.19
IUPAC NameN-[3-fluoro-4-[7-methoxy-6-(3-methoxypropoxy)quinazolin-4-yl]oxyphenyl]-1,2-dimethyl-4-oxo-6-(trifluoromethoxy)quinoline-3-carboxamide
SMILESCOCCCOc1cc2c(Oc3ccc(NC(=O)c4c(C)n(C)c5ccc(OC(F)(F)F)cc5c4=O)cc3F)ncnc2cc1OC
InChIInChI=1S/C32H28F4N4O7/c1-17-28(29(41)21-13-19(47-32(34,35)36)7-8-24(21)40(17)2)30(42)39-18-6-9-25(22(33)12-18)46-31-20-14-27(45-11-5-10-43-3)26(44-4)15-23(20)37-16-38-31/h6-9,12-16H,5,10-11H2,1-4H3,(H,39,42)
InChIKeyOCMLWUATRMATBW-UHFFFAOYSA-N
XLogP6.30
TPSA123.03 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.59
LogP ≤ 56.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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

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Related Compounds

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
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
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
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)-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-[7-methoxy-6-(3-methoxypropoxy)quinazolin-4-yl]oxyphenyl]-1,2-dimethyl-4-oxo-6-(trifluoromethoxy)quinoline-3-carboxamide?
The IUPAC name of 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) is N-[3-fluoro-4-[7-methoxy-6-(3-methoxypropoxy)quinazolin-4-yl]oxyphenyl]-1,2-dimethyl-4-oxo-6-(trifluoromethoxy)quinoline-3-carboxamide.
What is the SMILES notation for N-[3-fluoro-4-[7-methoxy-6-(3-methoxypropoxy)quinazolin-4-yl]oxyphenyl]-1,2-dimethyl-4-oxo-6-(trifluoromethoxy)quinoline-3-carboxamide?
The canonical SMILES for N-[3-fluoro-4-[7-methoxy-6-(3-methoxypropoxy)quinazolin-4-yl]oxyphenyl]-1,2-dimethyl-4-oxo-6-(trifluoromethoxy)quinoline-3-carboxamide is COCCCOc1cc2c(Oc3ccc(NC(=O)c4c(C)n(C)c5ccc(OC(F)(F)F)cc5c4=O)cc3F)ncnc2cc1OC.
What is the InChIKey of N-[3-fluoro-4-[7-methoxy-6-(3-methoxypropoxy)quinazolin-4-yl]oxyphenyl]-1,2-dimethyl-4-oxo-6-(trifluoromethoxy)quinoline-3-carboxamide?
The InChIKey is OCMLWUATRMATBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28F4N4O7/c1-17-28(29(41)21-13-19(47-32(34,35)36)7-8-24(21)40(17)2)30(42)39-18-6-9-25(22(33)12-18)46-31-20-14-27(45-11-5-10-43-3)26(44-4)15-23(20)37-16-38-31/h6-9,12-16H,5,10-11H2,1-4H3,(H,39,42).
What are the key properties of N-[3-fluoro-4-[7-methoxy-6-(3-methoxypropoxy)quinazolin-4-yl]oxyphenyl]-1,2-dimethyl-4-oxo-6-(trifluoromethoxy)quinoline-3-carboxamide?
N-[3-fluoro-4-[7-methoxy-6-(3-methoxypropoxy)quinazolin-4-yl]oxyphenyl]-1,2-dimethyl-4-oxo-6-(trifluoromethoxy)quinoline-3-carboxamide has a molecular weight of 656.59 g/mol, XLogP of 6.30, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-fluoro-4-[7-methoxy-6-(3-methoxypropoxy)quinazolin-4-yl]oxyphenyl]-1,2-dimethyl-4-oxo-6-(trifluoromethoxy)quinoline-3-carboxamide is sourced from PubChem (CID 139533679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).