(2S)-3-[(2R)-butan-2-yl]-2-(3-fluorophenyl)-1,2-dihydroquinazolin-4-one

C18H19FN2O — CID 9008176

IUPAC(2S)-3-[(2R)-butan-2-yl]-2-(3-fluorophenyl)-1,2-dihydroquinazolin-4-one
SMILESCC[C@@H](C)N1C(=O)c2ccccc2N[C@@H]1c1cccc(F)c1
InChIInChI=1S/C18H19FN2O/c1-3-12(2)21-17(13-7-6-8-14(19)11-13)20-16-10-5-4-9-15(16)18(21)22/h4-12,17,20H,3H2,1-2H3/t12-,17+/m1/s1
InChIKeyOUQUBBBNASIKQF-PXAZEXFGSA-N
MW298.36 g/mol
LogP4.19
Rot. Bonds3

About (2S)-3-[(2R)-butan-2-yl]-2-(3-fluorophenyl)-1,2-dihydroquinazolin-4-one

(2S)-3-[(2R)-butan-2-yl]-2-(3-fluorophenyl)-1,2-dihydroquinazolin-4-one (PubChem CID 9008176) has the molecular formula C18H19FN2O and a molecular weight of 298.36 g/mol. Its IUPAC name is (2S)-3-[(2R)-butan-2-yl]-2-(3-fluorophenyl)-1,2-dihydroquinazolin-4-one.

Molecular Properties

Compound Name(2S)-3-[(2R)-butan-2-yl]-2-(3-fluorophenyl)-1,2-dihydroquinazolin-4-one
PubChem CID9008176
Molecular FormulaC18H19FN2O
Molecular Weight298.36 g/mol
Exact Mass298.15
IUPAC Name(2S)-3-[(2R)-butan-2-yl]-2-(3-fluorophenyl)-1,2-dihydroquinazolin-4-one
SMILESCC[C@@H](C)N1C(=O)c2ccccc2N[C@@H]1c1cccc(F)c1
InChIInChI=1S/C18H19FN2O/c1-3-12(2)21-17(13-7-6-8-14(19)11-13)20-16-10-5-4-9-15(16)18(21)22/h4-12,17,20H,3H2,1-2H3/t12-,17+/m1/s1
InChIKeyOUQUBBBNASIKQF-PXAZEXFGSA-N
XLogP4.19
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.36
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-3-[(2R)-butan-2-yl]-2-(3-fluorophenyl)-1,2-dihydroquinazolin-4-one
CID 9008174
(2S)-3-[(2S)-butan-2-yl]-2-(3-methylphenyl)-1,2-dihydroquinazolin-4-one
CID 9007947
3-butan-2-yl-2-(3-propoxyphenyl)-1,2-dihydroquinazolin-4-one
CID 54779071
(2S)-3-[(2S)-butan-2-yl]-2-(3,4-dimethoxyphenyl)-1,2-dihydroquinazolin-4-one
CID 9008031
3-butan-2-yl-2-[3-(2-methoxyethoxy)phenyl]-1,2-dihydroquinazolin-4-one
CID 54778992
(2R)-3-[(2S)-butan-2-yl]-2-(4-chlorophenyl)-1,2-dihydroquinazolin-4-one
CID 9008066
(2R)-3-[(2R)-butan-2-yl]-2-thiophen-3-yl-1,2-dihydroquinazolin-4-one
CID 9007953
(2R)-3-[(2S)-butan-2-yl]-2-thiophen-3-yl-1,2-dihydroquinazolin-4-one
CID 9007955
(2S)-3-[(2S)-butan-2-yl]-2-[4-(difluoromethoxy)phenyl]-1,2-dihydroquinazolin-4-one
CID 9008120
(2R)-3-[(2R)-butan-2-yl]-2-(4-ethoxy-3-methoxyphenyl)-1,2-dihydroquinazolin-4-one
CID 9008099
3-butan-2-yl-2-(3-methoxy-4-propan-2-yloxyphenyl)-1,2-dihydroquinazolin-4-one
CID 54779036
3-butan-2-yl-2-(4-ethoxyphenyl)-1,2-dihydroquinazolin-4-one
CID 54779004

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[(2R)-butan-2-yl]-2-(3-fluorophenyl)-1,2-dihydroquinazolin-4-one?
The IUPAC name of (2S)-3-[(2R)-butan-2-yl]-2-(3-fluorophenyl)-1,2-dihydroquinazolin-4-one (CID 9008176) is (2S)-3-[(2R)-butan-2-yl]-2-(3-fluorophenyl)-1,2-dihydroquinazolin-4-one.
What is the SMILES notation for (2S)-3-[(2R)-butan-2-yl]-2-(3-fluorophenyl)-1,2-dihydroquinazolin-4-one?
The canonical SMILES for (2S)-3-[(2R)-butan-2-yl]-2-(3-fluorophenyl)-1,2-dihydroquinazolin-4-one is CC[C@@H](C)N1C(=O)c2ccccc2N[C@@H]1c1cccc(F)c1.
What is the InChIKey of (2S)-3-[(2R)-butan-2-yl]-2-(3-fluorophenyl)-1,2-dihydroquinazolin-4-one?
The InChIKey is OUQUBBBNASIKQF-PXAZEXFGSA-N. The full InChI is InChI=1S/C18H19FN2O/c1-3-12(2)21-17(13-7-6-8-14(19)11-13)20-16-10-5-4-9-15(16)18(21)22/h4-12,17,20H,3H2,1-2H3/t12-,17+/m1/s1.
What are the key properties of (2S)-3-[(2R)-butan-2-yl]-2-(3-fluorophenyl)-1,2-dihydroquinazolin-4-one?
(2S)-3-[(2R)-butan-2-yl]-2-(3-fluorophenyl)-1,2-dihydroquinazolin-4-one has a molecular weight of 298.36 g/mol, XLogP of 4.19, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[(2R)-butan-2-yl]-2-(3-fluorophenyl)-1,2-dihydroquinazolin-4-one is sourced from PubChem (CID 9008176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).