2-(4-bromo-2-fluoro-5-methoxyphenyl)-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione

C14H14BrFN2O3 — CID 13255577

IUPAC2-(4-bromo-2-fluoro-5-methoxyphenyl)-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione
SMILESCOc1cc(N2C(=O)C3CCCCN3C2=O)c(F)cc1Br
InChIInChI=1S/C14H14BrFN2O3/c1-21-12-7-11(9(16)6-8(12)15)18-13(19)10-4-2-3-5-17(10)14(18)20/h6-7,10H,2-5H2,1H3
InChIKeyLZWZIQCXBKFHHS-UHFFFAOYSA-N
MW357.18 g/mol
LogP2.92
Rot. Bonds2

About 2-(4-bromo-2-fluoro-5-methoxyphenyl)-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione

2-(4-bromo-2-fluoro-5-methoxyphenyl)-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione (PubChem CID 13255577) has the molecular formula C14H14BrFN2O3 and a molecular weight of 357.18 g/mol. Its IUPAC name is 2-(4-bromo-2-fluoro-5-methoxyphenyl)-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione.

Molecular Properties

Compound Name2-(4-bromo-2-fluoro-5-methoxyphenyl)-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione
PubChem CID13255577
Molecular FormulaC14H14BrFN2O3
Molecular Weight357.18 g/mol
Exact Mass356.02
IUPAC Name2-(4-bromo-2-fluoro-5-methoxyphenyl)-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione
SMILESCOc1cc(N2C(=O)C3CCCCN3C2=O)c(F)cc1Br
InChIInChI=1S/C14H14BrFN2O3/c1-21-12-7-11(9(16)6-8(12)15)18-13(19)10-4-2-3-5-17(10)14(18)20/h6-7,10H,2-5H2,1H3
InChIKeyLZWZIQCXBKFHHS-UHFFFAOYSA-N
XLogP2.92
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.18
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2-fluoro-5-methoxyphenyl)-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione?
The IUPAC name of 2-(4-bromo-2-fluoro-5-methoxyphenyl)-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione (CID 13255577) is 2-(4-bromo-2-fluoro-5-methoxyphenyl)-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione.
What is the SMILES notation for 2-(4-bromo-2-fluoro-5-methoxyphenyl)-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione?
The canonical SMILES for 2-(4-bromo-2-fluoro-5-methoxyphenyl)-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione is COc1cc(N2C(=O)C3CCCCN3C2=O)c(F)cc1Br.
What is the InChIKey of 2-(4-bromo-2-fluoro-5-methoxyphenyl)-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione?
The InChIKey is LZWZIQCXBKFHHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrFN2O3/c1-21-12-7-11(9(16)6-8(12)15)18-13(19)10-4-2-3-5-17(10)14(18)20/h6-7,10H,2-5H2,1H3.
What are the key properties of 2-(4-bromo-2-fluoro-5-methoxyphenyl)-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione?
2-(4-bromo-2-fluoro-5-methoxyphenyl)-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione has a molecular weight of 357.18 g/mol, XLogP of 2.92, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2-fluoro-5-methoxyphenyl)-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione is sourced from PubChem (CID 13255577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).