methyl 1-benzyl-3-bromo-7-oxo-4H-azepine-6-carboxylate

C15H14BrNO3 — CID 102599803

IUPACmethyl 1-benzyl-3-bromo-7-oxo-4H-azepine-6-carboxylate
SMILESCOC(=O)C1=CCC(Br)=CN(Cc2ccccc2)C1=O
InChIInChI=1S/C15H14BrNO3/c1-20-15(19)13-8-7-12(16)10-17(14(13)18)9-11-5-3-2-4-6-11/h2-6,8,10H,7,9H2,1H3
InChIKeyWDPLNZXZWFLRCE-UHFFFAOYSA-N
MW336.19 g/mol
LogP2.75
Rot. Bonds3

About methyl 1-benzyl-3-bromo-7-oxo-4H-azepine-6-carboxylate

methyl 1-benzyl-3-bromo-7-oxo-4H-azepine-6-carboxylate (PubChem CID 102599803) has the molecular formula C15H14BrNO3 and a molecular weight of 336.19 g/mol. Its IUPAC name is methyl 1-benzyl-3-bromo-7-oxo-4H-azepine-6-carboxylate.

Molecular Properties

Compound Namemethyl 1-benzyl-3-bromo-7-oxo-4H-azepine-6-carboxylate
PubChem CID102599803
Molecular FormulaC15H14BrNO3
Molecular Weight336.19 g/mol
Exact Mass335.02
IUPAC Namemethyl 1-benzyl-3-bromo-7-oxo-4H-azepine-6-carboxylate
SMILESCOC(=O)C1=CCC(Br)=CN(Cc2ccccc2)C1=O
InChIInChI=1S/C15H14BrNO3/c1-20-15(19)13-8-7-12(16)10-17(14(13)18)9-11-5-3-2-4-6-11/h2-6,8,10H,7,9H2,1H3
InChIKeyWDPLNZXZWFLRCE-UHFFFAOYSA-N
XLogP2.75
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.19
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

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methyl 1-benzyl-4-hydroxy-2,5-dihydropyrrole-3-carboxylate
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methyl 1-benzyl-4-methyl-2,5-dihydropyrrole-3-carboxylate
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CID 12651410
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Frequently Asked Questions

What is the IUPAC name of methyl 1-benzyl-3-bromo-7-oxo-4H-azepine-6-carboxylate?
The IUPAC name of methyl 1-benzyl-3-bromo-7-oxo-4H-azepine-6-carboxylate (CID 102599803) is methyl 1-benzyl-3-bromo-7-oxo-4H-azepine-6-carboxylate.
What is the SMILES notation for methyl 1-benzyl-3-bromo-7-oxo-4H-azepine-6-carboxylate?
The canonical SMILES for methyl 1-benzyl-3-bromo-7-oxo-4H-azepine-6-carboxylate is COC(=O)C1=CCC(Br)=CN(Cc2ccccc2)C1=O.
What is the InChIKey of methyl 1-benzyl-3-bromo-7-oxo-4H-azepine-6-carboxylate?
The InChIKey is WDPLNZXZWFLRCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrNO3/c1-20-15(19)13-8-7-12(16)10-17(14(13)18)9-11-5-3-2-4-6-11/h2-6,8,10H,7,9H2,1H3.
What are the key properties of methyl 1-benzyl-3-bromo-7-oxo-4H-azepine-6-carboxylate?
methyl 1-benzyl-3-bromo-7-oxo-4H-azepine-6-carboxylate has a molecular weight of 336.19 g/mol, XLogP of 2.75, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-benzyl-3-bromo-7-oxo-4H-azepine-6-carboxylate is sourced from PubChem (CID 102599803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).