10-bromo-7-fluoro-6-methyl-6,10b-dihydro-5H-[1,3]oxazolo[2,3-a]isoquinoline-2,3-dione

C12H9BrFNO3 — CID 155399387

IUPAC10-bromo-7-fluoro-6-methyl-6,10b-dihydro-5H-[1,3]oxazolo[2,3-a]isoquinoline-2,3-dione
SMILESCC1CN2C(=O)C(=O)OC2c2c(Br)ccc(F)c21
InChIInChI=1S/C12H9BrFNO3/c1-5-4-15-10(16)12(17)18-11(15)9-6(13)2-3-7(14)8(5)9/h2-3,5,11H,4H2,1H3
InChIKeyJEXCNEPCACDEAL-UHFFFAOYSA-N
MW314.11 g/mol
LogP2.09
Rot. Bonds

About 10-bromo-7-fluoro-6-methyl-6,10b-dihydro-5H-[1,3]oxazolo[2,3-a]isoquinoline-2,3-dione

10-bromo-7-fluoro-6-methyl-6,10b-dihydro-5H-[1,3]oxazolo[2,3-a]isoquinoline-2,3-dione (PubChem CID 155399387) has the molecular formula C12H9BrFNO3 and a molecular weight of 314.11 g/mol. Its IUPAC name is 10-bromo-7-fluoro-6-methyl-6,10b-dihydro-5H-[1,3]oxazolo[2,3-a]isoquinoline-2,3-dione.

Molecular Properties

Compound Name10-bromo-7-fluoro-6-methyl-6,10b-dihydro-5H-[1,3]oxazolo[2,3-a]isoquinoline-2,3-dione
PubChem CID155399387
Molecular FormulaC12H9BrFNO3
Molecular Weight314.11 g/mol
Exact Mass312.97
IUPAC Name10-bromo-7-fluoro-6-methyl-6,10b-dihydro-5H-[1,3]oxazolo[2,3-a]isoquinoline-2,3-dione
SMILESCC1CN2C(=O)C(=O)OC2c2c(Br)ccc(F)c21
InChIInChI=1S/C12H9BrFNO3/c1-5-4-15-10(16)12(17)18-11(15)9-6(13)2-3-7(14)8(5)9/h2-3,5,11H,4H2,1H3
InChIKeyJEXCNEPCACDEAL-UHFFFAOYSA-N
XLogP2.09
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.11
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 10-bromo-7-fluoro-6-methyl-6,10b-dihydro-5H-[1,3]oxazolo[2,3-a]isoquinoline-2,3-dione?
The IUPAC name of 10-bromo-7-fluoro-6-methyl-6,10b-dihydro-5H-[1,3]oxazolo[2,3-a]isoquinoline-2,3-dione (CID 155399387) is 10-bromo-7-fluoro-6-methyl-6,10b-dihydro-5H-[1,3]oxazolo[2,3-a]isoquinoline-2,3-dione.
What is the SMILES notation for 10-bromo-7-fluoro-6-methyl-6,10b-dihydro-5H-[1,3]oxazolo[2,3-a]isoquinoline-2,3-dione?
The canonical SMILES for 10-bromo-7-fluoro-6-methyl-6,10b-dihydro-5H-[1,3]oxazolo[2,3-a]isoquinoline-2,3-dione is CC1CN2C(=O)C(=O)OC2c2c(Br)ccc(F)c21.
What is the InChIKey of 10-bromo-7-fluoro-6-methyl-6,10b-dihydro-5H-[1,3]oxazolo[2,3-a]isoquinoline-2,3-dione?
The InChIKey is JEXCNEPCACDEAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrFNO3/c1-5-4-15-10(16)12(17)18-11(15)9-6(13)2-3-7(14)8(5)9/h2-3,5,11H,4H2,1H3.
What are the key properties of 10-bromo-7-fluoro-6-methyl-6,10b-dihydro-5H-[1,3]oxazolo[2,3-a]isoquinoline-2,3-dione?
10-bromo-7-fluoro-6-methyl-6,10b-dihydro-5H-[1,3]oxazolo[2,3-a]isoquinoline-2,3-dione has a molecular weight of 314.11 g/mol, XLogP of 2.09, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 10-bromo-7-fluoro-6-methyl-6,10b-dihydro-5H-[1,3]oxazolo[2,3-a]isoquinoline-2,3-dione is sourced from PubChem (CID 155399387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).