(3S)-4-acetyl-8-bromo-7-fluoro-3-methyl-2,3-dihydro-1,4-benzoxazine-5-carboxylic acid

C12H11BrFNO4 — CID 135369732

IUPAC(3S)-4-acetyl-8-bromo-7-fluoro-3-methyl-2,3-dihydro-1,4-benzoxazine-5-carboxylic acid
SMILESCC(=O)N1c2c(C(=O)O)cc(F)c(Br)c2OC[C@@H]1C
InChIInChI=1S/C12H11BrFNO4/c1-5-4-19-11-9(13)8(14)3-7(12(17)18)10(11)15(5)6(2)16/h3,5H,4H2,1-2H3,(H,17,18)/t5-/m0/s1
InChIKeyHJILVMKKARGMGV-YFKPBYRVSA-N
MW332.13 g/mol
LogP2.42
Rot. Bonds1

About (3S)-4-acetyl-8-bromo-7-fluoro-3-methyl-2,3-dihydro-1,4-benzoxazine-5-carboxylic acid

(3S)-4-acetyl-8-bromo-7-fluoro-3-methyl-2,3-dihydro-1,4-benzoxazine-5-carboxylic acid (PubChem CID 135369732) has the molecular formula C12H11BrFNO4 and a molecular weight of 332.13 g/mol. Its IUPAC name is (3S)-4-acetyl-8-bromo-7-fluoro-3-methyl-2,3-dihydro-1,4-benzoxazine-5-carboxylic acid.

Molecular Properties

Compound Name(3S)-4-acetyl-8-bromo-7-fluoro-3-methyl-2,3-dihydro-1,4-benzoxazine-5-carboxylic acid
PubChem CID135369732
Molecular FormulaC12H11BrFNO4
Molecular Weight332.13 g/mol
Exact Mass330.99
IUPAC Name(3S)-4-acetyl-8-bromo-7-fluoro-3-methyl-2,3-dihydro-1,4-benzoxazine-5-carboxylic acid
SMILESCC(=O)N1c2c(C(=O)O)cc(F)c(Br)c2OC[C@@H]1C
InChIInChI=1S/C12H11BrFNO4/c1-5-4-19-11-9(13)8(14)3-7(12(17)18)10(11)15(5)6(2)16/h3,5H,4H2,1-2H3,(H,17,18)/t5-/m0/s1
InChIKeyHJILVMKKARGMGV-YFKPBYRVSA-N
XLogP2.42
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.13
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3S)-4-acetyl-8-bromo-7-fluoro-3-methyl-2,3-dihydro-1,4-benzoxazine-5-carboxylic acid with MolForge

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Related Compounds

methyl (3S)-4-acetyl-8-bromo-7-fluoro-3-methyl-2,3-dihydro-1,4-benzoxazine-5-carboxylate
CID 140940826
methyl (3S)-8-bromo-7-fluoro-4-(3-methoxy-3-oxopropanoyl)-3-methyl-2,3-dihydro-1,4-benzoxazine-5-carboxylate
CID 140940850
8-bromo-7-fluoro-3-methyl-3,4-dihydro-2H-1,4-benzoxazine-5-carboxylic acid
CID 135369850
(2R)-6-bromo-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
CID 70384057
1-[(3S)-7,8-difluoro-3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone
CID 15006717
(2S)-6,7-difluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
CID 688333
6-bromo-7-fluoro-2,10-dimethyl-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraen-12-one;1-(8-bromo-7-fluoro-3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)butane-1,3-dione
CID 157174443
acetic acid;(2R)-7-fluoro-2-methyl-6-(4-methyl-4-oxidopiperazin-4-ium-1-yl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
CID 171395153
(2S)-7-fluoro-2-methyl-6-(4-methylpiperazin-1-yl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid;7-fluoro-2-methyl-6-(4-methylpiperazin-1-yl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
CID 69478464
7-fluoro-2-methyl-6-(4-methylpiperazin-1-yl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
CID 23178753
calcium;acetic acid;7-fluoro-2-methyl-6-(4-methylpiperazin-1-yl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid;hydride
CID 173158125
(2S)-6-bromo-2-methyl-8-nitro-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carboxylic acid
CID 135370187

Frequently Asked Questions

What is the IUPAC name of (3S)-4-acetyl-8-bromo-7-fluoro-3-methyl-2,3-dihydro-1,4-benzoxazine-5-carboxylic acid?
The IUPAC name of (3S)-4-acetyl-8-bromo-7-fluoro-3-methyl-2,3-dihydro-1,4-benzoxazine-5-carboxylic acid (CID 135369732) is (3S)-4-acetyl-8-bromo-7-fluoro-3-methyl-2,3-dihydro-1,4-benzoxazine-5-carboxylic acid.
What is the SMILES notation for (3S)-4-acetyl-8-bromo-7-fluoro-3-methyl-2,3-dihydro-1,4-benzoxazine-5-carboxylic acid?
The canonical SMILES for (3S)-4-acetyl-8-bromo-7-fluoro-3-methyl-2,3-dihydro-1,4-benzoxazine-5-carboxylic acid is CC(=O)N1c2c(C(=O)O)cc(F)c(Br)c2OC[C@@H]1C.
What is the InChIKey of (3S)-4-acetyl-8-bromo-7-fluoro-3-methyl-2,3-dihydro-1,4-benzoxazine-5-carboxylic acid?
The InChIKey is HJILVMKKARGMGV-YFKPBYRVSA-N. The full InChI is InChI=1S/C12H11BrFNO4/c1-5-4-19-11-9(13)8(14)3-7(12(17)18)10(11)15(5)6(2)16/h3,5H,4H2,1-2H3,(H,17,18)/t5-/m0/s1.
What are the key properties of (3S)-4-acetyl-8-bromo-7-fluoro-3-methyl-2,3-dihydro-1,4-benzoxazine-5-carboxylic acid?
(3S)-4-acetyl-8-bromo-7-fluoro-3-methyl-2,3-dihydro-1,4-benzoxazine-5-carboxylic acid has a molecular weight of 332.13 g/mol, XLogP of 2.42, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-acetyl-8-bromo-7-fluoro-3-methyl-2,3-dihydro-1,4-benzoxazine-5-carboxylic acid is sourced from PubChem (CID 135369732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).