4-[[(2S)-2-fluorocyclopropyl]methyl]-5-methyl-1-phenyl-7-(trifluoromethyl)quinazolin-2-one

C20H16F4N2O — CID 158686890

IUPAC4-[[(2S)-2-fluorocyclopropyl]methyl]-5-methyl-1-phenyl-7-(trifluoromethyl)quinazolin-2-one
SMILESCc1cc(C(F)(F)F)cc2c1c(CC1C[C@@H]1F)nc(=O)n2-c1ccccc1
InChIInChI=1S/C20H16F4N2O/c1-11-7-13(20(22,23)24)10-17-18(11)16(9-12-8-15(12)21)25-19(27)26(17)14-5-3-2-4-6-14/h2-7,10,12,15H,8-9H2,1H3/t12?,15-/m0/s1
InChIKeyIFVWIPQHBAUXOK-CVRLYYSRSA-N
MW376.35 g/mol
LogP4.61
Rot. Bonds3

About 4-[[(2S)-2-fluorocyclopropyl]methyl]-5-methyl-1-phenyl-7-(trifluoromethyl)quinazolin-2-one

4-[[(2S)-2-fluorocyclopropyl]methyl]-5-methyl-1-phenyl-7-(trifluoromethyl)quinazolin-2-one (PubChem CID 158686890) has the molecular formula C20H16F4N2O and a molecular weight of 376.35 g/mol. Its IUPAC name is 4-[[(2S)-2-fluorocyclopropyl]methyl]-5-methyl-1-phenyl-7-(trifluoromethyl)quinazolin-2-one.

Molecular Properties

Compound Name4-[[(2S)-2-fluorocyclopropyl]methyl]-5-methyl-1-phenyl-7-(trifluoromethyl)quinazolin-2-one
PubChem CID158686890
Molecular FormulaC20H16F4N2O
Molecular Weight376.35 g/mol
Exact Mass376.12
IUPAC Name4-[[(2S)-2-fluorocyclopropyl]methyl]-5-methyl-1-phenyl-7-(trifluoromethyl)quinazolin-2-one
SMILESCc1cc(C(F)(F)F)cc2c1c(CC1C[C@@H]1F)nc(=O)n2-c1ccccc1
InChIInChI=1S/C20H16F4N2O/c1-11-7-13(20(22,23)24)10-17-18(11)16(9-12-8-15(12)21)25-19(27)26(17)14-5-3-2-4-6-14/h2-7,10,12,15H,8-9H2,1H3/t12?,15-/m0/s1
InChIKeyIFVWIPQHBAUXOK-CVRLYYSRSA-N
XLogP4.61
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.35
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5-fluoro-4-[[(1S,2S)-2-fluorocyclopropyl]methyl]-1-phenyl-7-(trifluoromethyl)quinazolin-2-one
CID 160964914
4-(oxetan-3-ylmethyl)-1-phenyl-7-(trifluoromethyl)quinazolin-2-one
CID 158280060
4-(2-methoxyethylamino)-1-phenyl-7-(trifluoromethyl)quinazolin-2-one
CID 150809357
5-methoxy-1-phenyl-7-(trifluoromethyl)quinazolin-2-one
CID 175724533
2,3-diphenyl-6-(trifluoromethyl)pyrimidin-4-one
CID 59120436
1-(2,2-difluoroethylamino)-4-(2-methylphenyl)-6-(trifluoromethyl)pyrido[1,2-c]pyrimidin-3-one
CID 166065177
4-[3-(hydroxymethyl)pyrrolidin-1-yl]-1-(2-methylphenyl)-7-(trifluoromethyl)quinazolin-2-one
CID 154929319
6-(1,3-diphenylpropan-2-yl)-4-methyl-1-phenylpyrimidin-2-one
CID 13298034
4-amino-5-methoxy-1-(2-methyl-3-pyridinyl)-7-(trifluoromethyl)quinazolin-2-one
CID 162523870
2-anilino-5-(anilinomethyl)-7-methyl-1-phenyl-1,6-naphthyridin-4-one
CID 20790544
1-(3-aminophenyl)-4-(dimethylamino)-7-(trifluoromethyl)quinazolin-2-one
CID 169238126
6-methyl-1-phenyl-3-[[4-(trifluoromethyl)phenyl]methyl]quinazoline-2,4-dione
CID 123901902

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-2-fluorocyclopropyl]methyl]-5-methyl-1-phenyl-7-(trifluoromethyl)quinazolin-2-one?
The IUPAC name of 4-[[(2S)-2-fluorocyclopropyl]methyl]-5-methyl-1-phenyl-7-(trifluoromethyl)quinazolin-2-one (CID 158686890) is 4-[[(2S)-2-fluorocyclopropyl]methyl]-5-methyl-1-phenyl-7-(trifluoromethyl)quinazolin-2-one.
What is the SMILES notation for 4-[[(2S)-2-fluorocyclopropyl]methyl]-5-methyl-1-phenyl-7-(trifluoromethyl)quinazolin-2-one?
The canonical SMILES for 4-[[(2S)-2-fluorocyclopropyl]methyl]-5-methyl-1-phenyl-7-(trifluoromethyl)quinazolin-2-one is Cc1cc(C(F)(F)F)cc2c1c(CC1C[C@@H]1F)nc(=O)n2-c1ccccc1.
What is the InChIKey of 4-[[(2S)-2-fluorocyclopropyl]methyl]-5-methyl-1-phenyl-7-(trifluoromethyl)quinazolin-2-one?
The InChIKey is IFVWIPQHBAUXOK-CVRLYYSRSA-N. The full InChI is InChI=1S/C20H16F4N2O/c1-11-7-13(20(22,23)24)10-17-18(11)16(9-12-8-15(12)21)25-19(27)26(17)14-5-3-2-4-6-14/h2-7,10,12,15H,8-9H2,1H3/t12?,15-/m0/s1.
What are the key properties of 4-[[(2S)-2-fluorocyclopropyl]methyl]-5-methyl-1-phenyl-7-(trifluoromethyl)quinazolin-2-one?
4-[[(2S)-2-fluorocyclopropyl]methyl]-5-methyl-1-phenyl-7-(trifluoromethyl)quinazolin-2-one has a molecular weight of 376.35 g/mol, XLogP of 4.61, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S)-2-fluorocyclopropyl]methyl]-5-methyl-1-phenyl-7-(trifluoromethyl)quinazolin-2-one is sourced from PubChem (CID 158686890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).