3-[7-(difluoromethoxy)-4-(2-fluoro-3-methoxyanilino)quinazolin-6-yl]-5-ethyl-5-(2-methylpropyl)-1,3-oxazolidin-2-one

C25H27F3N4O4 — CID 135201395

IUPAC3-[7-(difluoromethoxy)-4-(2-fluoro-3-methoxyanilino)quinazolin-6-yl]-5-ethyl-5-(2-methylpropyl)-1,3-oxazolidin-2-one
SMILESCCC1(CC(C)C)CN(c2cc3c(Nc4cccc(OC)c4F)ncnc3cc2OC(F)F)C(=O)O1
InChIInChI=1S/C25H27F3N4O4/c1-5-25(11-14(2)3)12-32(24(33)36-25)18-9-15-17(10-20(18)35-23(27)28)29-13-30-22(15)31-16-7-6-8-19(34-4)21(16)26/h6-10,13-14,23H,5,11-12H2,1-4H3,(H,29,30,31)
InChIKeyPHMKXCTUNDKKLJ-UHFFFAOYSA-N
MW504.51 g/mol
LogP6.27
Rot. Bonds9

About 3-[7-(difluoromethoxy)-4-(2-fluoro-3-methoxyanilino)quinazolin-6-yl]-5-ethyl-5-(2-methylpropyl)-1,3-oxazolidin-2-one

3-[7-(difluoromethoxy)-4-(2-fluoro-3-methoxyanilino)quinazolin-6-yl]-5-ethyl-5-(2-methylpropyl)-1,3-oxazolidin-2-one (PubChem CID 135201395) has the molecular formula C25H27F3N4O4 and a molecular weight of 504.51 g/mol. Its IUPAC name is 3-[7-(difluoromethoxy)-4-(2-fluoro-3-methoxyanilino)quinazolin-6-yl]-5-ethyl-5-(2-methylpropyl)-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name3-[7-(difluoromethoxy)-4-(2-fluoro-3-methoxyanilino)quinazolin-6-yl]-5-ethyl-5-(2-methylpropyl)-1,3-oxazolidin-2-one
PubChem CID135201395
Molecular FormulaC25H27F3N4O4
Molecular Weight504.51 g/mol
Exact Mass504.20
IUPAC Name3-[7-(difluoromethoxy)-4-(2-fluoro-3-methoxyanilino)quinazolin-6-yl]-5-ethyl-5-(2-methylpropyl)-1,3-oxazolidin-2-one
SMILESCCC1(CC(C)C)CN(c2cc3c(Nc4cccc(OC)c4F)ncnc3cc2OC(F)F)C(=O)O1
InChIInChI=1S/C25H27F3N4O4/c1-5-25(11-14(2)3)12-32(24(33)36-25)18-9-15-17(10-20(18)35-23(27)28)29-13-30-22(15)31-16-7-6-8-19(34-4)21(16)26/h6-10,13-14,23H,5,11-12H2,1-4H3,(H,29,30,31)
InChIKeyPHMKXCTUNDKKLJ-UHFFFAOYSA-N
XLogP6.27
TPSA85.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.51
LogP ≤ 56.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-[4-(2-fluoro-3-hydroxyanilino)-7-methoxyquinazolin-6-yl]-8-propan-2-yl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 142392539
7-[4-(2-fluoro-3-propylanilino)-7-methoxyquinazolin-6-yl]-2-propyl-5-oxa-2,7-diazaspiro[3.4]octan-6-one
CID 146246201
(3R)-7-[4-(2-fluoro-3-hydroxyanilino)-7-methoxyquinazolin-6-yl]-2,3-dimethyl-5-oxa-2,7-diazaspiro[3.4]octan-6-one
CID 166969322
3-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]-5-ethyl-4-methyl-5-(2-methylpropyl)-1,3-oxazolidin-2-one
CID 135201323
ethane;6-ethyl-3-[4-(3-ethyl-2-fluoroanilino)-7-methoxyquinazolin-6-yl]-8-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 142392617
7-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]-2-methyl-5-oxa-2,7-diazaspiro[3.4]octan-6-one;7-[4-(4-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]-2-methyl-5-oxa-2,7-diazaspiro[3.4]octan-6-one;7-[4-(2-fluoro-3-methylanilino)-7-methoxyquinazolin-6-yl]-2-methyl-5-oxa-2,7-diazaspiro[3.4]octan-6-one;7-[4-(2-fluoro-4-methylanilino)-7-methoxyquinazolin-6-yl]-2-methyl-5-oxa-2,7-diazaspiro[3.4]octan-6-one
CID 160943662
7-[4-(3-chloro-2-methylanilino)-7-methoxyquinazolin-6-yl]-2-methyl-5-oxa-2,7-diazaspiro[3.4]octan-6-one
CID 135201721
1-[4-(2,4-difluoro-3-methoxyanilino)-7-methoxyquinazolin-6-yl]-4,4-diethylpyrrolidin-2-one
CID 146246259
7-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]-5-oxa-2,7-diazaspiro[3.4]octan-6-one
CID 135201712
4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]-9-methyl-2-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 135201558
7-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]-2-methyl-5-oxa-2,7-diazaspiro[3.4]octan-6-one;hydroxy-methylidene-(4-methylphenyl)-oxo-λ6-sulfane
CID 165058146
3-[4-(2,6-difluoro-3-methoxyanilino)-7-methoxyquinazolin-6-yl]-8-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 135201581

Frequently Asked Questions

What is the IUPAC name of 3-[7-(difluoromethoxy)-4-(2-fluoro-3-methoxyanilino)quinazolin-6-yl]-5-ethyl-5-(2-methylpropyl)-1,3-oxazolidin-2-one?
The IUPAC name of 3-[7-(difluoromethoxy)-4-(2-fluoro-3-methoxyanilino)quinazolin-6-yl]-5-ethyl-5-(2-methylpropyl)-1,3-oxazolidin-2-one (CID 135201395) is 3-[7-(difluoromethoxy)-4-(2-fluoro-3-methoxyanilino)quinazolin-6-yl]-5-ethyl-5-(2-methylpropyl)-1,3-oxazolidin-2-one.
What is the SMILES notation for 3-[7-(difluoromethoxy)-4-(2-fluoro-3-methoxyanilino)quinazolin-6-yl]-5-ethyl-5-(2-methylpropyl)-1,3-oxazolidin-2-one?
The canonical SMILES for 3-[7-(difluoromethoxy)-4-(2-fluoro-3-methoxyanilino)quinazolin-6-yl]-5-ethyl-5-(2-methylpropyl)-1,3-oxazolidin-2-one is CCC1(CC(C)C)CN(c2cc3c(Nc4cccc(OC)c4F)ncnc3cc2OC(F)F)C(=O)O1.
What is the InChIKey of 3-[7-(difluoromethoxy)-4-(2-fluoro-3-methoxyanilino)quinazolin-6-yl]-5-ethyl-5-(2-methylpropyl)-1,3-oxazolidin-2-one?
The InChIKey is PHMKXCTUNDKKLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F3N4O4/c1-5-25(11-14(2)3)12-32(24(33)36-25)18-9-15-17(10-20(18)35-23(27)28)29-13-30-22(15)31-16-7-6-8-19(34-4)21(16)26/h6-10,13-14,23H,5,11-12H2,1-4H3,(H,29,30,31).
What are the key properties of 3-[7-(difluoromethoxy)-4-(2-fluoro-3-methoxyanilino)quinazolin-6-yl]-5-ethyl-5-(2-methylpropyl)-1,3-oxazolidin-2-one?
3-[7-(difluoromethoxy)-4-(2-fluoro-3-methoxyanilino)quinazolin-6-yl]-5-ethyl-5-(2-methylpropyl)-1,3-oxazolidin-2-one has a molecular weight of 504.51 g/mol, XLogP of 6.27, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-(difluoromethoxy)-4-(2-fluoro-3-methoxyanilino)quinazolin-6-yl]-5-ethyl-5-(2-methylpropyl)-1,3-oxazolidin-2-one is sourced from PubChem (CID 135201395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).