3-chloro-N-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-8-yl)benzamide

C18H17ClN2O3 — CID 40887098

IUPAC3-chloro-N-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-8-yl)benzamide
SMILESCC1(C)COc2cc(NC(=O)c3cccc(Cl)c3)ccc2NC1=O
InChIInChI=1S/C18H17ClN2O3/c1-18(2)10-24-15-9-13(6-7-14(15)21-17(18)23)20-16(22)11-4-3-5-12(19)8-11/h3-9H,10H2,1-2H3,(H,20,22)(H,21,23)
InChIKeyXIXLKRBFCBVJEI-UHFFFAOYSA-N
MW344.80 g/mol
LogP3.95
Rot. Bonds2

About 3-chloro-N-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-8-yl)benzamide

3-chloro-N-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-8-yl)benzamide (PubChem CID 40887098) has the molecular formula C18H17ClN2O3 and a molecular weight of 344.80 g/mol. Its IUPAC name is 3-chloro-N-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-8-yl)benzamide.

Molecular Properties

Compound Name3-chloro-N-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-8-yl)benzamide
PubChem CID40887098
Molecular FormulaC18H17ClN2O3
Molecular Weight344.80 g/mol
Exact Mass344.09
IUPAC Name3-chloro-N-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-8-yl)benzamide
SMILESCC1(C)COc2cc(NC(=O)c3cccc(Cl)c3)ccc2NC1=O
InChIInChI=1S/C18H17ClN2O3/c1-18(2)10-24-15-9-13(6-7-14(15)21-17(18)23)20-16(22)11-4-3-5-12(19)8-11/h3-9H,10H2,1-2H3,(H,20,22)(H,21,23)
InChIKeyXIXLKRBFCBVJEI-UHFFFAOYSA-N
XLogP3.95
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.80
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-chloro-N-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-8-yl)benzamide 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

1-(3-chlorophenyl)-3-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-7-yl)urea
CID 30378122
N-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-8-yl)-4-ethoxybenzamide
CID 40887100
1-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-8-yl)-3-(3-methylphenyl)urea
CID 30377083
8-chloro-3,3-dimethyl-2,5-dihydro-1,5-benzoxazepin-4-one
CID 115098498
1-(3-chlorophenyl)-N-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-8-yl)methanesulfonamide
CID 40957483
N-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-8-yl)-2-methoxyacetamide
CID 40887102
3-chloro-N-[3,3-dimethyl-5-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-7-yl]benzamide
CID 40887679
3-chloro-N-(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)benzamide
CID 110778268
N-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-8-yl)-2-pyrazol-1-ylacetamide
CID 136557619
N-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-7-yl)furan-2-carboxamide
CID 40887752
N-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-8-yl)-2-(4-methoxyphenyl)acetamide
CID 40887031
N-(3-chlorophenyl)-3,3-dimethyl-2-oxo-1H-indole-6-carboxamide
CID 14856608

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-8-yl)benzamide?
The IUPAC name of 3-chloro-N-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-8-yl)benzamide (CID 40887098) is 3-chloro-N-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-8-yl)benzamide.
What is the SMILES notation for 3-chloro-N-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-8-yl)benzamide?
The canonical SMILES for 3-chloro-N-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-8-yl)benzamide is CC1(C)COc2cc(NC(=O)c3cccc(Cl)c3)ccc2NC1=O.
What is the InChIKey of 3-chloro-N-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-8-yl)benzamide?
The InChIKey is XIXLKRBFCBVJEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN2O3/c1-18(2)10-24-15-9-13(6-7-14(15)21-17(18)23)20-16(22)11-4-3-5-12(19)8-11/h3-9H,10H2,1-2H3,(H,20,22)(H,21,23).
What are the key properties of 3-chloro-N-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-8-yl)benzamide?
3-chloro-N-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-8-yl)benzamide has a molecular weight of 344.80 g/mol, XLogP of 3.95, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-8-yl)benzamide is sourced from PubChem (CID 40887098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).