1-benzyl-7-(2-chloropropanoyl)-4,5-dihydro-3H-azepin-2-one

C16H18ClNO2 — CID 87839259

IUPAC1-benzyl-7-(2-chloropropanoyl)-4,5-dihydro-3H-azepin-2-one
SMILESCC(Cl)C(=O)C1=CCCCC(=O)N1Cc1ccccc1
InChIInChI=1S/C16H18ClNO2/c1-12(17)16(20)14-9-5-6-10-15(19)18(14)11-13-7-3-2-4-8-13/h2-4,7-9,12H,5-6,10-11H2,1H3
InChIKeyWZYGRSWVMKEXMY-UHFFFAOYSA-N
MW291.78 g/mol
LogP3.28
Rot. Bonds4

About 1-benzyl-7-(2-chloropropanoyl)-4,5-dihydro-3H-azepin-2-one

1-benzyl-7-(2-chloropropanoyl)-4,5-dihydro-3H-azepin-2-one (PubChem CID 87839259) has the molecular formula C16H18ClNO2 and a molecular weight of 291.78 g/mol. Its IUPAC name is 1-benzyl-7-(2-chloropropanoyl)-4,5-dihydro-3H-azepin-2-one.

Molecular Properties

Compound Name1-benzyl-7-(2-chloropropanoyl)-4,5-dihydro-3H-azepin-2-one
PubChem CID87839259
Molecular FormulaC16H18ClNO2
Molecular Weight291.78 g/mol
Exact Mass291.10
IUPAC Name1-benzyl-7-(2-chloropropanoyl)-4,5-dihydro-3H-azepin-2-one
SMILESCC(Cl)C(=O)C1=CCCCC(=O)N1Cc1ccccc1
InChIInChI=1S/C16H18ClNO2/c1-12(17)16(20)14-9-5-6-10-15(19)18(14)11-13-7-3-2-4-8-13/h2-4,7-9,12H,5-6,10-11H2,1H3
InChIKeyWZYGRSWVMKEXMY-UHFFFAOYSA-N
XLogP3.28
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.78
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-7-(2-chloropropanoyl)-4,5-dihydro-3H-azepin-2-one?
The IUPAC name of 1-benzyl-7-(2-chloropropanoyl)-4,5-dihydro-3H-azepin-2-one (CID 87839259) is 1-benzyl-7-(2-chloropropanoyl)-4,5-dihydro-3H-azepin-2-one.
What is the SMILES notation for 1-benzyl-7-(2-chloropropanoyl)-4,5-dihydro-3H-azepin-2-one?
The canonical SMILES for 1-benzyl-7-(2-chloropropanoyl)-4,5-dihydro-3H-azepin-2-one is CC(Cl)C(=O)C1=CCCCC(=O)N1Cc1ccccc1.
What is the InChIKey of 1-benzyl-7-(2-chloropropanoyl)-4,5-dihydro-3H-azepin-2-one?
The InChIKey is WZYGRSWVMKEXMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClNO2/c1-12(17)16(20)14-9-5-6-10-15(19)18(14)11-13-7-3-2-4-8-13/h2-4,7-9,12H,5-6,10-11H2,1H3.
What are the key properties of 1-benzyl-7-(2-chloropropanoyl)-4,5-dihydro-3H-azepin-2-one?
1-benzyl-7-(2-chloropropanoyl)-4,5-dihydro-3H-azepin-2-one has a molecular weight of 291.78 g/mol, XLogP of 3.28, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-7-(2-chloropropanoyl)-4,5-dihydro-3H-azepin-2-one is sourced from PubChem (CID 87839259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).