methyl 3-bromo-4-oxo-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepine-1-carboxylate

C12H14BrNO3 — CID 117272678

IUPACmethyl 3-bromo-4-oxo-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepine-1-carboxylate
SMILESCOC(=O)c1cc(Br)c(=O)n2c1CCCCC2
InChIInChI=1S/C12H14BrNO3/c1-17-12(16)8-7-9(13)11(15)14-6-4-2-3-5-10(8)14/h7H,2-6H2,1H3
InChIKeyPMFAAASXPQQXTD-UHFFFAOYSA-N
MW300.15 g/mol
LogP2.12
Rot. Bonds1

About methyl 3-bromo-4-oxo-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepine-1-carboxylate

methyl 3-bromo-4-oxo-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepine-1-carboxylate (PubChem CID 117272678) has the molecular formula C12H14BrNO3 and a molecular weight of 300.15 g/mol. Its IUPAC name is methyl 3-bromo-4-oxo-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepine-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-bromo-4-oxo-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepine-1-carboxylate
PubChem CID117272678
Molecular FormulaC12H14BrNO3
Molecular Weight300.15 g/mol
Exact Mass299.02
IUPAC Namemethyl 3-bromo-4-oxo-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepine-1-carboxylate
SMILESCOC(=O)c1cc(Br)c(=O)n2c1CCCCC2
InChIInChI=1S/C12H14BrNO3/c1-17-12(16)8-7-9(13)11(15)14-6-4-2-3-5-10(8)14/h7H,2-6H2,1H3
InChIKeyPMFAAASXPQQXTD-UHFFFAOYSA-N
XLogP2.12
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.15
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 3-bromo-4-oxo-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-bromo-4-oxo-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepine-1-carboxylate?
The IUPAC name of methyl 3-bromo-4-oxo-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepine-1-carboxylate (CID 117272678) is methyl 3-bromo-4-oxo-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepine-1-carboxylate.
What is the SMILES notation for methyl 3-bromo-4-oxo-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepine-1-carboxylate?
The canonical SMILES for methyl 3-bromo-4-oxo-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepine-1-carboxylate is COC(=O)c1cc(Br)c(=O)n2c1CCCCC2.
What is the InChIKey of methyl 3-bromo-4-oxo-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepine-1-carboxylate?
The InChIKey is PMFAAASXPQQXTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO3/c1-17-12(16)8-7-9(13)11(15)14-6-4-2-3-5-10(8)14/h7H,2-6H2,1H3.
What are the key properties of methyl 3-bromo-4-oxo-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepine-1-carboxylate?
methyl 3-bromo-4-oxo-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepine-1-carboxylate has a molecular weight of 300.15 g/mol, XLogP of 2.12, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-bromo-4-oxo-7,8,9,10-tetrahydro-6H-pyrido[1,2-a]azepine-1-carboxylate is sourced from PubChem (CID 117272678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).