4-chloro-N-(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)benzamide

C20H21ClN2O3 — CID 40887320

IUPAC4-chloro-N-(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)benzamide
SMILESCCN1C(=O)C(C)(C)COc2ccc(NC(=O)c3ccc(Cl)cc3)cc21
InChIInChI=1S/C20H21ClN2O3/c1-4-23-16-11-15(22-18(24)13-5-7-14(21)8-6-13)9-10-17(16)26-12-20(2,3)19(23)25/h5-11H,4,12H2,1-3H3,(H,22,24)
InChIKeyPAKLBEBLMADLTO-UHFFFAOYSA-N
MW372.85 g/mol
LogP4.36
Rot. Bonds3

About 4-chloro-N-(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)benzamide

4-chloro-N-(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)benzamide (PubChem CID 40887320) has the molecular formula C20H21ClN2O3 and a molecular weight of 372.85 g/mol. Its IUPAC name is 4-chloro-N-(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)benzamide.

Molecular Properties

Compound Name4-chloro-N-(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)benzamide
PubChem CID40887320
Molecular FormulaC20H21ClN2O3
Molecular Weight372.85 g/mol
Exact Mass372.12
IUPAC Name4-chloro-N-(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)benzamide
SMILESCCN1C(=O)C(C)(C)COc2ccc(NC(=O)c3ccc(Cl)cc3)cc21
InChIInChI=1S/C20H21ClN2O3/c1-4-23-16-11-15(22-18(24)13-5-7-14(21)8-6-13)9-10-17(16)26-12-20(2,3)19(23)25/h5-11H,4,12H2,1-3H3,(H,22,24)
InChIKeyPAKLBEBLMADLTO-UHFFFAOYSA-N
XLogP4.36
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.85
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-chloro-N-(3,3-dimethyl-4-oxo-5-propyl-2H-1,5-benzoxazepin-8-yl)benzamide
CID 40886812
1-(5-chloro-2-methoxyphenyl)-3-(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)urea
CID 30378476
1-(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)-3-(4-fluorophenyl)urea
CID 30378423
3-chloro-N-[3,3-dimethyl-5-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-7-yl]benzamide
CID 40887679
1-(4-chlorophenyl)-N-(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)methanesulfonamide
CID 40958102
1-(4-chlorophenyl)-3-(3,3-dimethyl-4-oxo-5-prop-2-enyl-2H-1,5-benzoxazepin-7-yl)urea
CID 30378582
1-[(4-chlorophenyl)methyl]-3-(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-8-yl)urea
CID 30377346
1-(3,5-dimethoxyphenyl)-3-(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)urea
CID 30378505
2-chloro-N-(3,3-dimethyl-4-oxo-5-propyl-2H-1,5-benzoxazepin-7-yl)-6-fluorobenzamide
CID 40887561
3-cyclopentyl-N-(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)propanamide
CID 40887313
2-chloro-N-[3,3-dimethyl-5-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-7-yl]benzamide
CID 40887678
N-(3,3-dimethyl-4-oxo-5-prop-2-enyl-2H-1,5-benzoxazepin-7-yl)-3,4-dimethoxybenzamide
CID 40887498

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)benzamide?
The IUPAC name of 4-chloro-N-(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)benzamide (CID 40887320) is 4-chloro-N-(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)benzamide.
What is the SMILES notation for 4-chloro-N-(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)benzamide?
The canonical SMILES for 4-chloro-N-(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)benzamide is CCN1C(=O)C(C)(C)COc2ccc(NC(=O)c3ccc(Cl)cc3)cc21.
What is the InChIKey of 4-chloro-N-(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)benzamide?
The InChIKey is PAKLBEBLMADLTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN2O3/c1-4-23-16-11-15(22-18(24)13-5-7-14(21)8-6-13)9-10-17(16)26-12-20(2,3)19(23)25/h5-11H,4,12H2,1-3H3,(H,22,24).
What are the key properties of 4-chloro-N-(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)benzamide?
4-chloro-N-(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)benzamide has a molecular weight of 372.85 g/mol, XLogP of 4.36, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)benzamide is sourced from PubChem (CID 40887320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).