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

C16H18BrFN2O5S — CID 129217653

IUPAC4-(7-bromo-6-fluoro-4-oxoquinazolin-3-yl)-2-methyl-2-methylsulfonylhexanoic acid
SMILESCCC(CC(C)(C(=O)O)S(C)(=O)=O)n1cnc2cc(Br)c(F)cc2c1=O
InChIInChI=1S/C16H18BrFN2O5S/c1-4-9(7-16(2,15(22)23)26(3,24)25)20-8-19-13-6-11(17)12(18)5-10(13)14(20)21/h5-6,8-9H,4,7H2,1-3H3,(H,22,23)
InChIKeySCENIUUARRXHGL-UHFFFAOYSA-N
MW449.30 g/mol
LogP2.53
Rot. Bonds6

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

4-(7-bromo-6-fluoro-4-oxoquinazolin-3-yl)-2-methyl-2-methylsulfonylhexanoic acid (PubChem CID 129217653) has the molecular formula C16H18BrFN2O5S and a molecular weight of 449.30 g/mol. Its IUPAC name is 4-(7-bromo-6-fluoro-4-oxoquinazolin-3-yl)-2-methyl-2-methylsulfonylhexanoic acid.

Molecular Properties

Compound Name4-(7-bromo-6-fluoro-4-oxoquinazolin-3-yl)-2-methyl-2-methylsulfonylhexanoic acid
PubChem CID129217653
Molecular FormulaC16H18BrFN2O5S
Molecular Weight449.30 g/mol
Exact Mass448.01
IUPAC Name4-(7-bromo-6-fluoro-4-oxoquinazolin-3-yl)-2-methyl-2-methylsulfonylhexanoic acid
SMILESCCC(CC(C)(C(=O)O)S(C)(=O)=O)n1cnc2cc(Br)c(F)cc2c1=O
InChIInChI=1S/C16H18BrFN2O5S/c1-4-9(7-16(2,15(22)23)26(3,24)25)20-8-19-13-6-11(17)12(18)5-10(13)14(20)21/h5-6,8-9H,4,7H2,1-3H3,(H,22,23)
InChIKeySCENIUUARRXHGL-UHFFFAOYSA-N
XLogP2.53
TPSA106.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.30
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(7-bromo-6-fluoro-4-oxoquinazolin-3-yl)-2-methyl-2-methylsulfonylhexanoic acid?
The IUPAC name of 4-(7-bromo-6-fluoro-4-oxoquinazolin-3-yl)-2-methyl-2-methylsulfonylhexanoic acid (CID 129217653) is 4-(7-bromo-6-fluoro-4-oxoquinazolin-3-yl)-2-methyl-2-methylsulfonylhexanoic acid.
What is the SMILES notation for 4-(7-bromo-6-fluoro-4-oxoquinazolin-3-yl)-2-methyl-2-methylsulfonylhexanoic acid?
The canonical SMILES for 4-(7-bromo-6-fluoro-4-oxoquinazolin-3-yl)-2-methyl-2-methylsulfonylhexanoic acid is CCC(CC(C)(C(=O)O)S(C)(=O)=O)n1cnc2cc(Br)c(F)cc2c1=O.
What is the InChIKey of 4-(7-bromo-6-fluoro-4-oxoquinazolin-3-yl)-2-methyl-2-methylsulfonylhexanoic acid?
The InChIKey is SCENIUUARRXHGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrFN2O5S/c1-4-9(7-16(2,15(22)23)26(3,24)25)20-8-19-13-6-11(17)12(18)5-10(13)14(20)21/h5-6,8-9H,4,7H2,1-3H3,(H,22,23).
What are the key properties of 4-(7-bromo-6-fluoro-4-oxoquinazolin-3-yl)-2-methyl-2-methylsulfonylhexanoic acid?
4-(7-bromo-6-fluoro-4-oxoquinazolin-3-yl)-2-methyl-2-methylsulfonylhexanoic acid has a molecular weight of 449.30 g/mol, XLogP of 2.53, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7-bromo-6-fluoro-4-oxoquinazolin-3-yl)-2-methyl-2-methylsulfonylhexanoic acid is sourced from PubChem (CID 129217653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).