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

C24H26F2N2O5S — CID 149134126

IUPAC6-fluoro-7-[2-fluoro-4-(2-hydroxyethyl)phenyl]-3-[(3R)-3-methyl-3-methylsulfonyl-4-oxohexyl]quinazolin-4-one
SMILESCCC(=O)[C@@](C)(CCn1cnc2cc(-c3ccc(CCO)cc3F)c(F)cc2c1=O)S(C)(=O)=O
InChIInChI=1S/C24H26F2N2O5S/c1-4-22(30)24(2,34(3,32)33)8-9-28-14-27-21-13-17(20(26)12-18(21)23(28)31)16-6-5-15(7-10-29)11-19(16)25/h5-6,11-14,29H,4,7-10H2,1-3H3/t24-/m1/s1
InChIKeyRDSRAARSAJDQPT-XMMPIXPASA-N
MW492.54 g/mol
LogP3.05
Rot. Bonds9

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

6-fluoro-7-[2-fluoro-4-(2-hydroxyethyl)phenyl]-3-[(3R)-3-methyl-3-methylsulfonyl-4-oxohexyl]quinazolin-4-one (PubChem CID 149134126) has the molecular formula C24H26F2N2O5S and a molecular weight of 492.54 g/mol. Its IUPAC name is 6-fluoro-7-[2-fluoro-4-(2-hydroxyethyl)phenyl]-3-[(3R)-3-methyl-3-methylsulfonyl-4-oxohexyl]quinazolin-4-one.

Molecular Properties

Compound Name6-fluoro-7-[2-fluoro-4-(2-hydroxyethyl)phenyl]-3-[(3R)-3-methyl-3-methylsulfonyl-4-oxohexyl]quinazolin-4-one
PubChem CID149134126
Molecular FormulaC24H26F2N2O5S
Molecular Weight492.54 g/mol
Exact Mass492.15
IUPAC Name6-fluoro-7-[2-fluoro-4-(2-hydroxyethyl)phenyl]-3-[(3R)-3-methyl-3-methylsulfonyl-4-oxohexyl]quinazolin-4-one
SMILESCCC(=O)[C@@](C)(CCn1cnc2cc(-c3ccc(CCO)cc3F)c(F)cc2c1=O)S(C)(=O)=O
InChIInChI=1S/C24H26F2N2O5S/c1-4-22(30)24(2,34(3,32)33)8-9-28-14-27-21-13-17(20(26)12-18(21)23(28)31)16-6-5-15(7-10-29)11-19(16)25/h5-6,11-14,29H,4,7-10H2,1-3H3/t24-/m1/s1
InChIKeyRDSRAARSAJDQPT-XMMPIXPASA-N
XLogP3.05
TPSA106.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.54
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 6-fluoro-7-[2-fluoro-4-(2-hydroxyethyl)phenyl]-3-[(3R)-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-[4-(2-hydroxyethyl)phenyl]-3-[(3S)-3-methyl-3-methylsulfonyl-4-oxohexyl]quinazolin-4-one
CID 159304961
(2R)-4-[7-[4-(2-cyclopropylethyl)-2-fluorophenyl]-6-fluoro-4-oxoquinazolin-3-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide
CID 158927434
(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-[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-bromo-6-fluoro-4-oxoquinazolin-3-yl)-2-methyl-2-methylsulfonylbutanoic acid
CID 129217770
[[(2R)-4-[6-fluoro-7-[2-fluoro-4-(morpholin-4-ylmethyl)phenyl]-4-oxoquinazolin-3-yl]-2-methyl-2-methylsulfonylbutanoyl]amino] 2,2,2-trifluoroacetate
CID 137359540
[[(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-(2-fluoro-4-methylphenyl)-4-oxoquinazolin-3-yl]-N,2-dimethyl-2-methylsulfonylbutanamide
CID 158972925
(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
7-(4-ethoxyphenyl)-3-[(3R)-5-hydroxy-3-methyl-3-methylsulfonyl-4-oxopentyl]quinazolin-4-one
CID 148650979
2-ethylsulfonyl-4-[7-[2-fluoro-4-(2-morpholin-4-ylethyl)phenyl]-4-oxoquinazolin-3-yl]-N-hydroxy-2-methylbutanamide
CID 137359546

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-7-[2-fluoro-4-(2-hydroxyethyl)phenyl]-3-[(3R)-3-methyl-3-methylsulfonyl-4-oxohexyl]quinazolin-4-one?
The IUPAC name of 6-fluoro-7-[2-fluoro-4-(2-hydroxyethyl)phenyl]-3-[(3R)-3-methyl-3-methylsulfonyl-4-oxohexyl]quinazolin-4-one (CID 149134126) is 6-fluoro-7-[2-fluoro-4-(2-hydroxyethyl)phenyl]-3-[(3R)-3-methyl-3-methylsulfonyl-4-oxohexyl]quinazolin-4-one.
What is the SMILES notation for 6-fluoro-7-[2-fluoro-4-(2-hydroxyethyl)phenyl]-3-[(3R)-3-methyl-3-methylsulfonyl-4-oxohexyl]quinazolin-4-one?
The canonical SMILES for 6-fluoro-7-[2-fluoro-4-(2-hydroxyethyl)phenyl]-3-[(3R)-3-methyl-3-methylsulfonyl-4-oxohexyl]quinazolin-4-one is CCC(=O)[C@@](C)(CCn1cnc2cc(-c3ccc(CCO)cc3F)c(F)cc2c1=O)S(C)(=O)=O.
What is the InChIKey of 6-fluoro-7-[2-fluoro-4-(2-hydroxyethyl)phenyl]-3-[(3R)-3-methyl-3-methylsulfonyl-4-oxohexyl]quinazolin-4-one?
The InChIKey is RDSRAARSAJDQPT-XMMPIXPASA-N. The full InChI is InChI=1S/C24H26F2N2O5S/c1-4-22(30)24(2,34(3,32)33)8-9-28-14-27-21-13-17(20(26)12-18(21)23(28)31)16-6-5-15(7-10-29)11-19(16)25/h5-6,11-14,29H,4,7-10H2,1-3H3/t24-/m1/s1.
What are the key properties of 6-fluoro-7-[2-fluoro-4-(2-hydroxyethyl)phenyl]-3-[(3R)-3-methyl-3-methylsulfonyl-4-oxohexyl]quinazolin-4-one?
6-fluoro-7-[2-fluoro-4-(2-hydroxyethyl)phenyl]-3-[(3R)-3-methyl-3-methylsulfonyl-4-oxohexyl]quinazolin-4-one has a molecular weight of 492.54 g/mol, XLogP of 3.05, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-7-[2-fluoro-4-(2-hydroxyethyl)phenyl]-3-[(3R)-3-methyl-3-methylsulfonyl-4-oxohexyl]quinazolin-4-one is sourced from PubChem (CID 149134126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).