6-fluoro-7-[4-(2-hydroxyethyl)phenyl]-3-[(3S)-3-methyl-3-methylsulfonyl-4-oxohexyl]quinazolin-4-one

C24H27FN2O5S — CID 159304961

IUPAC6-fluoro-7-[4-(2-hydroxyethyl)phenyl]-3-[(3S)-3-methyl-3-methylsulfonyl-4-oxohexyl]quinazolin-4-one
SMILESCCC(=O)[C@](C)(CCn1cnc2cc(-c3ccc(CCO)cc3)c(F)cc2c1=O)S(C)(=O)=O
InChIInChI=1S/C24H27FN2O5S/c1-4-22(29)24(2,33(3,31)32)10-11-27-15-26-21-14-18(20(25)13-19(21)23(27)30)17-7-5-16(6-8-17)9-12-28/h5-8,13-15,28H,4,9-12H2,1-3H3/t24-/m0/s1
InChIKeyLBUNCFAUMZAHEA-DEOSSOPVSA-N
MW474.55 g/mol
LogP2.91
Rot. Bonds9

About 6-fluoro-7-[4-(2-hydroxyethyl)phenyl]-3-[(3S)-3-methyl-3-methylsulfonyl-4-oxohexyl]quinazolin-4-one

6-fluoro-7-[4-(2-hydroxyethyl)phenyl]-3-[(3S)-3-methyl-3-methylsulfonyl-4-oxohexyl]quinazolin-4-one (PubChem CID 159304961) has the molecular formula C24H27FN2O5S and a molecular weight of 474.55 g/mol. Its IUPAC name is 6-fluoro-7-[4-(2-hydroxyethyl)phenyl]-3-[(3S)-3-methyl-3-methylsulfonyl-4-oxohexyl]quinazolin-4-one.

Molecular Properties

Compound Name6-fluoro-7-[4-(2-hydroxyethyl)phenyl]-3-[(3S)-3-methyl-3-methylsulfonyl-4-oxohexyl]quinazolin-4-one
PubChem CID159304961
Molecular FormulaC24H27FN2O5S
Molecular Weight474.55 g/mol
Exact Mass474.16
IUPAC Name6-fluoro-7-[4-(2-hydroxyethyl)phenyl]-3-[(3S)-3-methyl-3-methylsulfonyl-4-oxohexyl]quinazolin-4-one
SMILESCCC(=O)[C@](C)(CCn1cnc2cc(-c3ccc(CCO)cc3)c(F)cc2c1=O)S(C)(=O)=O
InChIInChI=1S/C24H27FN2O5S/c1-4-22(29)24(2,33(3,31)32)10-11-27-15-26-21-14-18(20(25)13-19(21)23(27)30)17-7-5-16(6-8-17)9-12-28/h5-8,13-15,28H,4,9-12H2,1-3H3/t24-/m0/s1
InChIKeyLBUNCFAUMZAHEA-DEOSSOPVSA-N
XLogP2.91
TPSA106.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.55
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 6-fluoro-7-[4-(2-hydroxyethyl)phenyl]-3-[(3S)-3-methyl-3-methylsulfonyl-4-oxohexyl]quinazolin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-fluoro-7-[2-fluoro-4-(2-hydroxyethyl)phenyl]-3-[(3R)-3-methyl-3-methylsulfonyl-4-oxohexyl]quinazolin-4-one
CID 149134126
[[(2R)-4-[6-fluoro-7-[4-(2-morpholin-4-ylethyl)phenyl]-4-oxoquinazolin-3-yl]-2-methyl-2-methylsulfonylbutanoyl]amino]oxidanium
CID 163726105
(2R)-4-(7-bromo-6-fluoro-4-oxoquinazolin-3-yl)-2-methyl-2-methylsulfonylbutanoic acid
CID 129217770
(2R)-4-[6-fluoro-7-[2-fluoro-4-(2-hydroxyethyl)phenyl]-4-oxoquinazolin-3-yl]-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide
CID 129217742
(2R)-4-[7-[4-(2-cyclopropylethyl)-2-fluorophenyl]-6-fluoro-4-oxoquinazolin-3-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide
CID 158927434
3-[(3R)-5-hydroxy-3-methyl-3-methylsulfonyl-4-oxopentyl]-7-[4-(2-morpholin-4-ylethyl)phenyl]quinazolin-4-one
CID 160862881
7-(4-ethoxyphenyl)-3-[(3R)-5-hydroxy-3-methyl-3-methylsulfonyl-4-oxopentyl]quinazolin-4-one
CID 148650979
(2R)-4-[7-(2-fluoro-4-methylphenyl)-4-oxoquinazolin-3-yl]-N,2-dimethyl-2-methylsulfonylbutanamide
CID 158972925
(2R)-4-[6-fluoro-7-[2-fluoro-4-(morpholin-4-ylmethyl)phenyl]-4-oxoquinazolin-3-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide
CID 129217891
(2R)-4-[7-[2-fluoro-4-[[methoxy(methyl)amino]methyl]phenyl]-4-oxoquinazolin-3-yl]-N,2-dimethyl-2-methylsulfonylbutanamide
CID 158790807
4-[7-[2-fluoro-4-[[methoxy(methyl)amino]methyl]phenyl]-4-oxoquinazolin-3-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide
CID 155129137
(2R)-N-hydroxy-2-methyl-4-[7-(4-methylphenyl)-4-oxoquinazolin-3-yl]-2-methylsulfonylbutanamide
CID 129217577

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-7-[4-(2-hydroxyethyl)phenyl]-3-[(3S)-3-methyl-3-methylsulfonyl-4-oxohexyl]quinazolin-4-one?
The IUPAC name of 6-fluoro-7-[4-(2-hydroxyethyl)phenyl]-3-[(3S)-3-methyl-3-methylsulfonyl-4-oxohexyl]quinazolin-4-one (CID 159304961) is 6-fluoro-7-[4-(2-hydroxyethyl)phenyl]-3-[(3S)-3-methyl-3-methylsulfonyl-4-oxohexyl]quinazolin-4-one.
What is the SMILES notation for 6-fluoro-7-[4-(2-hydroxyethyl)phenyl]-3-[(3S)-3-methyl-3-methylsulfonyl-4-oxohexyl]quinazolin-4-one?
The canonical SMILES for 6-fluoro-7-[4-(2-hydroxyethyl)phenyl]-3-[(3S)-3-methyl-3-methylsulfonyl-4-oxohexyl]quinazolin-4-one is CCC(=O)[C@](C)(CCn1cnc2cc(-c3ccc(CCO)cc3)c(F)cc2c1=O)S(C)(=O)=O.
What is the InChIKey of 6-fluoro-7-[4-(2-hydroxyethyl)phenyl]-3-[(3S)-3-methyl-3-methylsulfonyl-4-oxohexyl]quinazolin-4-one?
The InChIKey is LBUNCFAUMZAHEA-DEOSSOPVSA-N. The full InChI is InChI=1S/C24H27FN2O5S/c1-4-22(29)24(2,33(3,31)32)10-11-27-15-26-21-14-18(20(25)13-19(21)23(27)30)17-7-5-16(6-8-17)9-12-28/h5-8,13-15,28H,4,9-12H2,1-3H3/t24-/m0/s1.
What are the key properties of 6-fluoro-7-[4-(2-hydroxyethyl)phenyl]-3-[(3S)-3-methyl-3-methylsulfonyl-4-oxohexyl]quinazolin-4-one?
6-fluoro-7-[4-(2-hydroxyethyl)phenyl]-3-[(3S)-3-methyl-3-methylsulfonyl-4-oxohexyl]quinazolin-4-one has a molecular weight of 474.55 g/mol, XLogP of 2.91, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-7-[4-(2-hydroxyethyl)phenyl]-3-[(3S)-3-methyl-3-methylsulfonyl-4-oxohexyl]quinazolin-4-one is sourced from PubChem (CID 159304961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).