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

C19H13F5N2O — CID 160964914

IUPAC5-fluoro-4-[[(1S,2S)-2-fluorocyclopropyl]methyl]-1-phenyl-7-(trifluoromethyl)quinazolin-2-one
SMILESO=c1nc(C[C@H]2C[C@@H]2F)c2c(F)cc(C(F)(F)F)cc2n1-c1ccccc1
InChIInChI=1S/C19H13F5N2O/c20-13-6-10(13)7-15-17-14(21)8-11(19(22,23)24)9-16(17)26(18(27)25-15)12-4-2-1-3-5-12/h1-5,8-10,13H,6-7H2/t10-,13+/m1/s1
InChIKeySXMLBTCLCULSPU-MFKMUULPSA-N
MW380.32 g/mol
LogP4.44
Rot. Bonds3

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

5-fluoro-4-[[(1S,2S)-2-fluorocyclopropyl]methyl]-1-phenyl-7-(trifluoromethyl)quinazolin-2-one (PubChem CID 160964914) has the molecular formula C19H13F5N2O and a molecular weight of 380.32 g/mol. Its IUPAC name is 5-fluoro-4-[[(1S,2S)-2-fluorocyclopropyl]methyl]-1-phenyl-7-(trifluoromethyl)quinazolin-2-one.

Molecular Properties

Compound Name5-fluoro-4-[[(1S,2S)-2-fluorocyclopropyl]methyl]-1-phenyl-7-(trifluoromethyl)quinazolin-2-one
PubChem CID160964914
Molecular FormulaC19H13F5N2O
Molecular Weight380.32 g/mol
Exact Mass380.09
IUPAC Name5-fluoro-4-[[(1S,2S)-2-fluorocyclopropyl]methyl]-1-phenyl-7-(trifluoromethyl)quinazolin-2-one
SMILESO=c1nc(C[C@H]2C[C@@H]2F)c2c(F)cc(C(F)(F)F)cc2n1-c1ccccc1
InChIInChI=1S/C19H13F5N2O/c20-13-6-10(13)7-15-17-14(21)8-11(19(22,23)24)9-16(17)26(18(27)25-15)12-4-2-1-3-5-12/h1-5,8-10,13H,6-7H2/t10-,13+/m1/s1
InChIKeySXMLBTCLCULSPU-MFKMUULPSA-N
XLogP4.44
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.32
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 5-fluoro-4-[[(1S,2S)-2-fluorocyclopropyl]methyl]-1-phenyl-7-(trifluoromethyl)quinazolin-2-one with MolForge

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Related Compounds

4-[[(2S)-2-fluorocyclopropyl]methyl]-5-methyl-1-phenyl-7-(trifluoromethyl)quinazolin-2-one
CID 158686890
4-(oxetan-3-ylmethyl)-1-phenyl-7-(trifluoromethyl)quinazolin-2-one
CID 158280060
5-methoxy-1-phenyl-7-(trifluoromethyl)quinazolin-2-one
CID 175724533
4-(2-methoxyethylamino)-1-phenyl-7-(trifluoromethyl)quinazolin-2-one
CID 150809357
4-[[(1S,2R)-2-fluorocyclopropyl]amino]-7-methyl-1-phenylquinazolin-2-one
CID 159284015
3-(cyclopropylmethyl)-8-fluoro-2-phenylisoquinolin-1-one
CID 142525296
2,3-diphenyl-6-(trifluoromethyl)pyrimidin-4-one
CID 59120436
1-(3-aminophenyl)-4-(dimethylamino)-7-(trifluoromethyl)quinazolin-2-one
CID 169238126
1-phenyl-3-[4-(trifluoromethyl)phenyl]imidazol-2-one
CID 16719924
4-phenacylsulfanyl-1-phenylquinazolin-2-one
CID 2329465
7-cyclopropyl-1-[4-[1-(7-cyclopropyl-2-oxo-1-phenylquinazolin-4-yl)pyrrolidin-3-yl]phenyl]-4-(2,2,2-trifluoroethylamino)quinazolin-2-one
CID 167203416
2-(2-oxopropylsulfanyl)-3-phenyl-6-(trifluoromethyl)pyrimidin-4-one
CID 1481729

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-4-[[(1S,2S)-2-fluorocyclopropyl]methyl]-1-phenyl-7-(trifluoromethyl)quinazolin-2-one?
The IUPAC name of 5-fluoro-4-[[(1S,2S)-2-fluorocyclopropyl]methyl]-1-phenyl-7-(trifluoromethyl)quinazolin-2-one (CID 160964914) is 5-fluoro-4-[[(1S,2S)-2-fluorocyclopropyl]methyl]-1-phenyl-7-(trifluoromethyl)quinazolin-2-one.
What is the SMILES notation for 5-fluoro-4-[[(1S,2S)-2-fluorocyclopropyl]methyl]-1-phenyl-7-(trifluoromethyl)quinazolin-2-one?
The canonical SMILES for 5-fluoro-4-[[(1S,2S)-2-fluorocyclopropyl]methyl]-1-phenyl-7-(trifluoromethyl)quinazolin-2-one is O=c1nc(C[C@H]2C[C@@H]2F)c2c(F)cc(C(F)(F)F)cc2n1-c1ccccc1.
What is the InChIKey of 5-fluoro-4-[[(1S,2S)-2-fluorocyclopropyl]methyl]-1-phenyl-7-(trifluoromethyl)quinazolin-2-one?
The InChIKey is SXMLBTCLCULSPU-MFKMUULPSA-N. The full InChI is InChI=1S/C19H13F5N2O/c20-13-6-10(13)7-15-17-14(21)8-11(19(22,23)24)9-16(17)26(18(27)25-15)12-4-2-1-3-5-12/h1-5,8-10,13H,6-7H2/t10-,13+/m1/s1.
What are the key properties of 5-fluoro-4-[[(1S,2S)-2-fluorocyclopropyl]methyl]-1-phenyl-7-(trifluoromethyl)quinazolin-2-one?
5-fluoro-4-[[(1S,2S)-2-fluorocyclopropyl]methyl]-1-phenyl-7-(trifluoromethyl)quinazolin-2-one has a molecular weight of 380.32 g/mol, XLogP of 4.44, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-4-[[(1S,2S)-2-fluorocyclopropyl]methyl]-1-phenyl-7-(trifluoromethyl)quinazolin-2-one is sourced from PubChem (CID 160964914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).