2-[(6-chloro-3-pyridinyl)methyl]-4,5-dihydro-3H-2-benzazepin-1-one

C16H15ClN2O — CID 104525320

IUPAC2-[(6-chloro-3-pyridinyl)methyl]-4,5-dihydro-3H-2-benzazepin-1-one
SMILESO=C1c2ccccc2CCCN1Cc1ccc(Cl)nc1
InChIInChI=1S/C16H15ClN2O/c17-15-8-7-12(10-18-15)11-19-9-3-5-13-4-1-2-6-14(13)16(19)20/h1-2,4,6-8,10H,3,5,9,11H2
InChIKeyUUPULQCITQEGES-UHFFFAOYSA-N
MW286.76 g/mol
LogP3.32
Rot. Bonds2

About 2-[(6-chloro-3-pyridinyl)methyl]-4,5-dihydro-3H-2-benzazepin-1-one

2-[(6-chloro-3-pyridinyl)methyl]-4,5-dihydro-3H-2-benzazepin-1-one (PubChem CID 104525320) has the molecular formula C16H15ClN2O and a molecular weight of 286.76 g/mol. Its IUPAC name is 2-[(6-chloro-3-pyridinyl)methyl]-4,5-dihydro-3H-2-benzazepin-1-one.

Molecular Properties

Compound Name2-[(6-chloro-3-pyridinyl)methyl]-4,5-dihydro-3H-2-benzazepin-1-one
PubChem CID104525320
Molecular FormulaC16H15ClN2O
Molecular Weight286.76 g/mol
Exact Mass286.09
IUPAC Name2-[(6-chloro-3-pyridinyl)methyl]-4,5-dihydro-3H-2-benzazepin-1-one
SMILESO=C1c2ccccc2CCCN1Cc1ccc(Cl)nc1
InChIInChI=1S/C16H15ClN2O/c17-15-8-7-12(10-18-15)11-19-9-3-5-13-4-1-2-6-14(13)16(19)20/h1-2,4,6-8,10H,3,5,9,11H2
InChIKeyUUPULQCITQEGES-UHFFFAOYSA-N
XLogP3.32
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.76
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 2-[(6-chloro-3-pyridinyl)methyl]-4,5-dihydro-3H-2-benzazepin-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(6-chloro-3-pyridinyl)methyl]-4,5-dihydro-3H-2-benzazepin-1-one?
The IUPAC name of 2-[(6-chloro-3-pyridinyl)methyl]-4,5-dihydro-3H-2-benzazepin-1-one (CID 104525320) is 2-[(6-chloro-3-pyridinyl)methyl]-4,5-dihydro-3H-2-benzazepin-1-one.
What is the SMILES notation for 2-[(6-chloro-3-pyridinyl)methyl]-4,5-dihydro-3H-2-benzazepin-1-one?
The canonical SMILES for 2-[(6-chloro-3-pyridinyl)methyl]-4,5-dihydro-3H-2-benzazepin-1-one is O=C1c2ccccc2CCCN1Cc1ccc(Cl)nc1.
What is the InChIKey of 2-[(6-chloro-3-pyridinyl)methyl]-4,5-dihydro-3H-2-benzazepin-1-one?
The InChIKey is UUPULQCITQEGES-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN2O/c17-15-8-7-12(10-18-15)11-19-9-3-5-13-4-1-2-6-14(13)16(19)20/h1-2,4,6-8,10H,3,5,9,11H2.
What are the key properties of 2-[(6-chloro-3-pyridinyl)methyl]-4,5-dihydro-3H-2-benzazepin-1-one?
2-[(6-chloro-3-pyridinyl)methyl]-4,5-dihydro-3H-2-benzazepin-1-one has a molecular weight of 286.76 g/mol, XLogP of 3.32, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-chloro-3-pyridinyl)methyl]-4,5-dihydro-3H-2-benzazepin-1-one is sourced from PubChem (CID 104525320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).