1-[2-(2,4-difluorophenyl)-6-oxo-1H-pyridin-3-yl]-6-[2-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]oxyquinazolin-4-one

C26H16F5N3O3 — CID 162588667

IUPAC1-[2-(2,4-difluorophenyl)-6-oxo-1H-pyridin-3-yl]-6-[2-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]oxyquinazolin-4-one
SMILESO=c1ccc(-n2cnc(=O)c3cc(OC4=C(C(F)(F)F)C=CCC4)ccc32)c(-c2ccc(F)cc2F)[nH]1
InChIInChI=1S/C26H16F5N3O3/c27-14-5-7-16(19(28)11-14)24-21(9-10-23(35)33-24)34-13-32-25(36)17-12-15(6-8-20(17)34)37-22-4-2-1-3-18(22)26(29,30)31/h1,3,5-13H,2,4H2,(H,33,35)
InChIKeyAYAJPGKNJADHJV-UHFFFAOYSA-N
MW513.42 g/mol
LogP5.56
Rot. Bonds4

About 1-[2-(2,4-difluorophenyl)-6-oxo-1H-pyridin-3-yl]-6-[2-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]oxyquinazolin-4-one

1-[2-(2,4-difluorophenyl)-6-oxo-1H-pyridin-3-yl]-6-[2-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]oxyquinazolin-4-one (PubChem CID 162588667) has the molecular formula C26H16F5N3O3 and a molecular weight of 513.42 g/mol. Its IUPAC name is 1-[2-(2,4-difluorophenyl)-6-oxo-1H-pyridin-3-yl]-6-[2-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]oxyquinazolin-4-one.

Molecular Properties

Compound Name1-[2-(2,4-difluorophenyl)-6-oxo-1H-pyridin-3-yl]-6-[2-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]oxyquinazolin-4-one
PubChem CID162588667
Molecular FormulaC26H16F5N3O3
Molecular Weight513.42 g/mol
Exact Mass513.11
IUPAC Name1-[2-(2,4-difluorophenyl)-6-oxo-1H-pyridin-3-yl]-6-[2-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]oxyquinazolin-4-one
SMILESO=c1ccc(-n2cnc(=O)c3cc(OC4=C(C(F)(F)F)C=CCC4)ccc32)c(-c2ccc(F)cc2F)[nH]1
InChIInChI=1S/C26H16F5N3O3/c27-14-5-7-16(19(28)11-14)24-21(9-10-23(35)33-24)34-13-32-25(36)17-12-15(6-8-20(17)34)37-22-4-2-1-3-18(22)26(29,30)31/h1,3,5-13H,2,4H2,(H,33,35)
InChIKeyAYAJPGKNJADHJV-UHFFFAOYSA-N
XLogP5.56
TPSA76.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.42
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-(4-chloro-2-fluorophenyl)-3-pyridinyl]-6-[[5-pyridin-2-ylsulfinyl-3-(trifluoromethyl)-2-pyridinyl]oxy]quinazolin-4-one
CID 58439362
6-[[5-(chloromethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-1-[(2,4-difluorophenyl)methyl]quinazolin-4-one
CID 58439316
1-[1-(2,4-difluorophenyl)ethyl]-6-[[3-(trifluoromethyl)-2-pyridinyl]oxy]quinazolin-4-one
CID 58439662
6-[[2-(trifluoromethyl)-3-pyridinyl]oxy]-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-4-one
CID 71713341
ethyl (E)-3-[6-[4-oxo-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-6-yl]oxy-5-(trifluoromethyl)-3-pyridinyl]prop-2-enoate
CID 58439720
1-(cyclopentylmethyl)-6-[[3-(trifluoromethyl)-2-pyridinyl]oxy]quinazolin-4-one
CID 71712749
1-[(2-bromophenyl)methyl]-6-[[3-(trifluoromethyl)-2-pyridinyl]oxy]quinazolin-4-one
CID 58439463
6-[[5-[2-(1,3-benzothiazol-6-yl)ethyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-4-one
CID 58439380
2-fluoro-5-(triazol-2-ylmethyl)-3-(trifluoromethyl)pyridine;6-hydroxy-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-4-one;6-[[5-(triazol-2-ylmethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-4-one
CID 158618148
6-pyridin-3-yloxy-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-4-one
CID 58439222
3-[4-oxo-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-6-yl]oxy-2-(trifluoromethyl)benzamide
CID 71581438
1-[(2,4-difluorophenyl)methyl]-7-fluoro-6-[[3-(trifluoromethyl)-2-pyridinyl]oxy]quinazolin-4-one;1-[(2,4-difluorophenyl)methyl]-7-methoxy-6-[[3-(trifluoromethyl)-2-pyridinyl]oxy]quinazolin-4-one
CID 158929016

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,4-difluorophenyl)-6-oxo-1H-pyridin-3-yl]-6-[2-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]oxyquinazolin-4-one?
The IUPAC name of 1-[2-(2,4-difluorophenyl)-6-oxo-1H-pyridin-3-yl]-6-[2-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]oxyquinazolin-4-one (CID 162588667) is 1-[2-(2,4-difluorophenyl)-6-oxo-1H-pyridin-3-yl]-6-[2-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]oxyquinazolin-4-one.
What is the SMILES notation for 1-[2-(2,4-difluorophenyl)-6-oxo-1H-pyridin-3-yl]-6-[2-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]oxyquinazolin-4-one?
The canonical SMILES for 1-[2-(2,4-difluorophenyl)-6-oxo-1H-pyridin-3-yl]-6-[2-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]oxyquinazolin-4-one is O=c1ccc(-n2cnc(=O)c3cc(OC4=C(C(F)(F)F)C=CCC4)ccc32)c(-c2ccc(F)cc2F)[nH]1.
What is the InChIKey of 1-[2-(2,4-difluorophenyl)-6-oxo-1H-pyridin-3-yl]-6-[2-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]oxyquinazolin-4-one?
The InChIKey is AYAJPGKNJADHJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H16F5N3O3/c27-14-5-7-16(19(28)11-14)24-21(9-10-23(35)33-24)34-13-32-25(36)17-12-15(6-8-20(17)34)37-22-4-2-1-3-18(22)26(29,30)31/h1,3,5-13H,2,4H2,(H,33,35).
What are the key properties of 1-[2-(2,4-difluorophenyl)-6-oxo-1H-pyridin-3-yl]-6-[2-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]oxyquinazolin-4-one?
1-[2-(2,4-difluorophenyl)-6-oxo-1H-pyridin-3-yl]-6-[2-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]oxyquinazolin-4-one has a molecular weight of 513.42 g/mol, XLogP of 5.56, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,4-difluorophenyl)-6-oxo-1H-pyridin-3-yl]-6-[2-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]oxyquinazolin-4-one is sourced from PubChem (CID 162588667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).