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

C13H13BrFNO4 — CID 140940826

IUPACmethyl (3S)-4-acetyl-8-bromo-7-fluoro-3-methyl-2,3-dihydro-1,4-benzoxazine-5-carboxylate
SMILESCOC(=O)c1cc(F)c(Br)c2c1N(C(C)=O)[C@@H](C)CO2
InChIInChI=1S/C13H13BrFNO4/c1-6-5-20-12-10(14)9(15)4-8(13(18)19-3)11(12)16(6)7(2)17/h4,6H,5H2,1-3H3/t6-/m0/s1
InChIKeyGYTVRXFHRMIDNN-LURJTMIESA-N
MW346.15 g/mol
LogP2.51
Rot. Bonds1

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

methyl (3S)-4-acetyl-8-bromo-7-fluoro-3-methyl-2,3-dihydro-1,4-benzoxazine-5-carboxylate (PubChem CID 140940826) has the molecular formula C13H13BrFNO4 and a molecular weight of 346.15 g/mol. Its IUPAC name is methyl (3S)-4-acetyl-8-bromo-7-fluoro-3-methyl-2,3-dihydro-1,4-benzoxazine-5-carboxylate.

Molecular Properties

Compound Namemethyl (3S)-4-acetyl-8-bromo-7-fluoro-3-methyl-2,3-dihydro-1,4-benzoxazine-5-carboxylate
PubChem CID140940826
Molecular FormulaC13H13BrFNO4
Molecular Weight346.15 g/mol
Exact Mass345.00
IUPAC Namemethyl (3S)-4-acetyl-8-bromo-7-fluoro-3-methyl-2,3-dihydro-1,4-benzoxazine-5-carboxylate
SMILESCOC(=O)c1cc(F)c(Br)c2c1N(C(C)=O)[C@@H](C)CO2
InChIInChI=1S/C13H13BrFNO4/c1-6-5-20-12-10(14)9(15)4-8(13(18)19-3)11(12)16(6)7(2)17/h4,6H,5H2,1-3H3/t6-/m0/s1
InChIKeyGYTVRXFHRMIDNN-LURJTMIESA-N
XLogP2.51
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.15
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Launch Full Analysis

Related Compounds

(3S)-4-acetyl-8-bromo-7-fluoro-3-methyl-2,3-dihydro-1,4-benzoxazine-5-carboxylic acid
CID 135369732
methyl (3S)-8-bromo-7-fluoro-4-(3-methoxy-3-oxopropanoyl)-3-methyl-2,3-dihydro-1,4-benzoxazine-5-carboxylate
CID 140940850
methyl 4-bromo-2,3,5-trifluorobenzoate
CID 122620788
1-[(3S)-7,8-difluoro-3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone
CID 15006717
methyl 3,4-dibromo-5-fluoro-2-hydroxybenzoate
CID 169225514
8-bromo-7-fluoro-3-methyl-3,4-dihydro-2H-1,4-benzoxazine-5-carboxylic acid
CID 135369850
methyl (2S)-6-bromo-7-methoxy-2-methyl-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylate
CID 140940885
methyl 4-bromo-5-fluoro-2-methyl-2,3-dihydro-1H-indole-7-carboxylate
CID 135369836
(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
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
methyl 4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2,5-difluorobenzoate
CID 98041526
methyl 4-bromo-5-fluoro-2-hydroxybenzoate
CID 66887268

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-4-acetyl-8-bromo-7-fluoro-3-methyl-2,3-dihydro-1,4-benzoxazine-5-carboxylate?
The IUPAC name of methyl (3S)-4-acetyl-8-bromo-7-fluoro-3-methyl-2,3-dihydro-1,4-benzoxazine-5-carboxylate (CID 140940826) is methyl (3S)-4-acetyl-8-bromo-7-fluoro-3-methyl-2,3-dihydro-1,4-benzoxazine-5-carboxylate.
What is the SMILES notation for methyl (3S)-4-acetyl-8-bromo-7-fluoro-3-methyl-2,3-dihydro-1,4-benzoxazine-5-carboxylate?
The canonical SMILES for methyl (3S)-4-acetyl-8-bromo-7-fluoro-3-methyl-2,3-dihydro-1,4-benzoxazine-5-carboxylate is COC(=O)c1cc(F)c(Br)c2c1N(C(C)=O)[C@@H](C)CO2.
What is the InChIKey of methyl (3S)-4-acetyl-8-bromo-7-fluoro-3-methyl-2,3-dihydro-1,4-benzoxazine-5-carboxylate?
The InChIKey is GYTVRXFHRMIDNN-LURJTMIESA-N. The full InChI is InChI=1S/C13H13BrFNO4/c1-6-5-20-12-10(14)9(15)4-8(13(18)19-3)11(12)16(6)7(2)17/h4,6H,5H2,1-3H3/t6-/m0/s1.
What are the key properties of methyl (3S)-4-acetyl-8-bromo-7-fluoro-3-methyl-2,3-dihydro-1,4-benzoxazine-5-carboxylate?
methyl (3S)-4-acetyl-8-bromo-7-fluoro-3-methyl-2,3-dihydro-1,4-benzoxazine-5-carboxylate has a molecular weight of 346.15 g/mol, XLogP of 2.51, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-4-acetyl-8-bromo-7-fluoro-3-methyl-2,3-dihydro-1,4-benzoxazine-5-carboxylate is sourced from PubChem (CID 140940826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).