(2R)-4-(7-bromo-6-fluoro-4-oxoquinazolin-3-yl)-2-methyl-2-methylsulfonylbutanoic acid

C14H14BrFN2O5S — CID 129217770

IUPAC(2R)-4-(7-bromo-6-fluoro-4-oxoquinazolin-3-yl)-2-methyl-2-methylsulfonylbutanoic acid
SMILESC[C@@](CCn1cnc2cc(Br)c(F)cc2c1=O)(C(=O)O)S(C)(=O)=O
InChIInChI=1S/C14H14BrFN2O5S/c1-14(13(20)21,24(2,22)23)3-4-18-7-17-11-6-9(15)10(16)5-8(11)12(18)19/h5-7H,3-4H2,1-2H3,(H,20,21)/t14-/m1/s1
InChIKeyROHRMIKLFZVDGM-CQSZACIVSA-N
MW421.24 g/mol
LogP1.58
Rot. Bonds5

About (2R)-4-(7-bromo-6-fluoro-4-oxoquinazolin-3-yl)-2-methyl-2-methylsulfonylbutanoic acid

(2R)-4-(7-bromo-6-fluoro-4-oxoquinazolin-3-yl)-2-methyl-2-methylsulfonylbutanoic acid (PubChem CID 129217770) has the molecular formula C14H14BrFN2O5S and a molecular weight of 421.24 g/mol. Its IUPAC name is (2R)-4-(7-bromo-6-fluoro-4-oxoquinazolin-3-yl)-2-methyl-2-methylsulfonylbutanoic acid.

Molecular Properties

Compound Name(2R)-4-(7-bromo-6-fluoro-4-oxoquinazolin-3-yl)-2-methyl-2-methylsulfonylbutanoic acid
PubChem CID129217770
Molecular FormulaC14H14BrFN2O5S
Molecular Weight421.24 g/mol
Exact Mass419.98
IUPAC Name(2R)-4-(7-bromo-6-fluoro-4-oxoquinazolin-3-yl)-2-methyl-2-methylsulfonylbutanoic acid
SMILESC[C@@](CCn1cnc2cc(Br)c(F)cc2c1=O)(C(=O)O)S(C)(=O)=O
InChIInChI=1S/C14H14BrFN2O5S/c1-14(13(20)21,24(2,22)23)3-4-18-7-17-11-6-9(15)10(16)5-8(11)12(18)19/h5-7H,3-4H2,1-2H3,(H,20,21)/t14-/m1/s1
InChIKeyROHRMIKLFZVDGM-CQSZACIVSA-N
XLogP1.58
TPSA106.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.24
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-(7-bromo-6-fluoro-4-oxoquinazolin-3-yl)-2-methyl-2-methylsulfonylhexanoic acid
CID 129217653
(2R)-4-[6-fluoro-7-[4-[1-(hydroxymethyl)cyclopropyl]buta-1,3-diynyl]-4-oxoquinazolin-3-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide
CID 126689402
6-fluoro-7-[4-(2-hydroxyethyl)phenyl]-3-[(3S)-3-methyl-3-methylsulfonyl-4-oxohexyl]quinazolin-4-one
CID 159304961
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-[2-fluoro-4-(morpholin-4-ylmethyl)phenyl]-4-oxoquinazolin-3-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide
CID 129217891
(2R)-4-[7-[4-(2-cyclopropylethyl)-2-fluorophenyl]-6-fluoro-4-oxoquinazolin-3-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide
CID 158927434
(2R)-N-hydroxy-2-methyl-4-[7-(4-methylphenyl)-4-oxoquinazolin-3-yl]-2-methylsulfonylbutanamide
CID 129217577
[[(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
ethyl 2-methyl-2-methylsulfonyl-4-(4-oxo-7-phenylquinazolin-3-yl)butanoate
CID 140814384
(2S)-4-[5-fluoro-7-(4-methylphenyl)-4-oxoquinazolin-3-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide
CID 158480020
benzyl N-[2-[5-(7-bromo-6-fluoro-4-oxoquinazolin-3-yl)pentoxy]propan-2-yl]carbamate
CID 170387977

Frequently Asked Questions

What is the IUPAC name of (2R)-4-(7-bromo-6-fluoro-4-oxoquinazolin-3-yl)-2-methyl-2-methylsulfonylbutanoic acid?
The IUPAC name of (2R)-4-(7-bromo-6-fluoro-4-oxoquinazolin-3-yl)-2-methyl-2-methylsulfonylbutanoic acid (CID 129217770) is (2R)-4-(7-bromo-6-fluoro-4-oxoquinazolin-3-yl)-2-methyl-2-methylsulfonylbutanoic acid.
What is the SMILES notation for (2R)-4-(7-bromo-6-fluoro-4-oxoquinazolin-3-yl)-2-methyl-2-methylsulfonylbutanoic acid?
The canonical SMILES for (2R)-4-(7-bromo-6-fluoro-4-oxoquinazolin-3-yl)-2-methyl-2-methylsulfonylbutanoic acid is C[C@@](CCn1cnc2cc(Br)c(F)cc2c1=O)(C(=O)O)S(C)(=O)=O.
What is the InChIKey of (2R)-4-(7-bromo-6-fluoro-4-oxoquinazolin-3-yl)-2-methyl-2-methylsulfonylbutanoic acid?
The InChIKey is ROHRMIKLFZVDGM-CQSZACIVSA-N. The full InChI is InChI=1S/C14H14BrFN2O5S/c1-14(13(20)21,24(2,22)23)3-4-18-7-17-11-6-9(15)10(16)5-8(11)12(18)19/h5-7H,3-4H2,1-2H3,(H,20,21)/t14-/m1/s1.
What are the key properties of (2R)-4-(7-bromo-6-fluoro-4-oxoquinazolin-3-yl)-2-methyl-2-methylsulfonylbutanoic acid?
(2R)-4-(7-bromo-6-fluoro-4-oxoquinazolin-3-yl)-2-methyl-2-methylsulfonylbutanoic acid has a molecular weight of 421.24 g/mol, XLogP of 1.58, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-(7-bromo-6-fluoro-4-oxoquinazolin-3-yl)-2-methyl-2-methylsulfonylbutanoic acid is sourced from PubChem (CID 129217770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).