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

C15H13ClN2O2 — CID 104525329

IUPAC4-[(2-chloro-4-pyridinyl)methyl]-2,3-dihydro-1,4-benzoxazepin-5-one
SMILESO=C1c2ccccc2OCCN1Cc1ccnc(Cl)c1
InChIInChI=1S/C15H13ClN2O2/c16-14-9-11(5-6-17-14)10-18-7-8-20-13-4-2-1-3-12(13)15(18)19/h1-6,9H,7-8,10H2
InChIKeyWMUJIKRRXLRWER-UHFFFAOYSA-N
MW288.73 g/mol
LogP2.77
Rot. Bonds2

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

4-[(2-chloro-4-pyridinyl)methyl]-2,3-dihydro-1,4-benzoxazepin-5-one (PubChem CID 104525329) has the molecular formula C15H13ClN2O2 and a molecular weight of 288.73 g/mol. Its IUPAC name is 4-[(2-chloro-4-pyridinyl)methyl]-2,3-dihydro-1,4-benzoxazepin-5-one.

Molecular Properties

Compound Name4-[(2-chloro-4-pyridinyl)methyl]-2,3-dihydro-1,4-benzoxazepin-5-one
PubChem CID104525329
Molecular FormulaC15H13ClN2O2
Molecular Weight288.73 g/mol
Exact Mass288.07
IUPAC Name4-[(2-chloro-4-pyridinyl)methyl]-2,3-dihydro-1,4-benzoxazepin-5-one
SMILESO=C1c2ccccc2OCCN1Cc1ccnc(Cl)c1
InChIInChI=1S/C15H13ClN2O2/c16-14-9-11(5-6-17-14)10-18-7-8-20-13-4-2-1-3-12(13)15(18)19/h1-6,9H,7-8,10H2
InChIKeyWMUJIKRRXLRWER-UHFFFAOYSA-N
XLogP2.77
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.73
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

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

Launch Full Analysis

Related Compounds

4-[(6-amino-3-pyridinyl)methyl]-2,3-dihydro-1,4-benzoxazepin-5-one
CID 104526015
4-[(3-amino-5-bromophenyl)methyl]-2,3-dihydro-1,4-benzoxazepin-5-one
CID 103350208
4-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]-2,3-dihydro-1,4-benzoxazepin-5-one
CID 104525333
4-[[6-(methylamino)-3-pyridinyl]methyl]-2,3-dihydro-1,4-benzoxazepin-5-one
CID 104526844
4-[(3-bromothiophen-2-yl)methyl]-2,3-dihydro-1,4-benzoxazepin-5-one
CID 113422903
4-[[1-(bromomethyl)cyclopropyl]methyl]-2,3-dihydro-1,4-benzoxazepin-5-one
CID 104525182
2-chloro-3-(5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)propanenitrile
CID 104525972
4-[2-(furan-2-yl)-2-oxoethyl]-2,3-dihydro-1,4-benzoxazepin-5-one
CID 104526112
1-[(2-chloro-4-pyridinyl)methyl]azocan-2-one
CID 62471320
3-(5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)propanamide
CID 104526792
4-[2-(sulfanylmethyl)butyl]-2,3-dihydro-1,4-benzoxazepin-5-one
CID 104526946
7-(4-chloro-3-fluorophenyl)-8-fluoro-4-[(3-fluoro-2-pyridinyl)methyl]-2,3-dihydro-1,4-benzoxazepin-5-one
CID 134137146

Frequently Asked Questions

What is the IUPAC name of 4-[(2-chloro-4-pyridinyl)methyl]-2,3-dihydro-1,4-benzoxazepin-5-one?
The IUPAC name of 4-[(2-chloro-4-pyridinyl)methyl]-2,3-dihydro-1,4-benzoxazepin-5-one (CID 104525329) is 4-[(2-chloro-4-pyridinyl)methyl]-2,3-dihydro-1,4-benzoxazepin-5-one.
What is the SMILES notation for 4-[(2-chloro-4-pyridinyl)methyl]-2,3-dihydro-1,4-benzoxazepin-5-one?
The canonical SMILES for 4-[(2-chloro-4-pyridinyl)methyl]-2,3-dihydro-1,4-benzoxazepin-5-one is O=C1c2ccccc2OCCN1Cc1ccnc(Cl)c1.
What is the InChIKey of 4-[(2-chloro-4-pyridinyl)methyl]-2,3-dihydro-1,4-benzoxazepin-5-one?
The InChIKey is WMUJIKRRXLRWER-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN2O2/c16-14-9-11(5-6-17-14)10-18-7-8-20-13-4-2-1-3-12(13)15(18)19/h1-6,9H,7-8,10H2.
What are the key properties of 4-[(2-chloro-4-pyridinyl)methyl]-2,3-dihydro-1,4-benzoxazepin-5-one?
4-[(2-chloro-4-pyridinyl)methyl]-2,3-dihydro-1,4-benzoxazepin-5-one has a molecular weight of 288.73 g/mol, XLogP of 2.77, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-chloro-4-pyridinyl)methyl]-2,3-dihydro-1,4-benzoxazepin-5-one is sourced from PubChem (CID 104525329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).