N-(3-chloro-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)-3-methylbutanamide

C18H17ClN2O3 — CID 40947609

IUPACN-(3-chloro-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)-3-methylbutanamide
SMILESCC(C)CC(=O)Nc1ccc2c(c1)C(=O)Nc1cc(Cl)ccc1O2
InChIInChI=1S/C18H17ClN2O3/c1-10(2)7-17(22)20-12-4-6-15-13(9-12)18(23)21-14-8-11(19)3-5-16(14)24-15/h3-6,8-10H,7H2,1-2H3,(H,20,22)(H,21,23)
InChIKeyXNOJYPDQKHIHSN-UHFFFAOYSA-N
MW344.80 g/mol
LogP4.68
Rot. Bonds3

About N-(3-chloro-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)-3-methylbutanamide

N-(3-chloro-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)-3-methylbutanamide (PubChem CID 40947609) has the molecular formula C18H17ClN2O3 and a molecular weight of 344.80 g/mol. Its IUPAC name is N-(3-chloro-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)-3-methylbutanamide.

Molecular Properties

Compound NameN-(3-chloro-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)-3-methylbutanamide
PubChem CID40947609
Molecular FormulaC18H17ClN2O3
Molecular Weight344.80 g/mol
Exact Mass344.09
IUPAC NameN-(3-chloro-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)-3-methylbutanamide
SMILESCC(C)CC(=O)Nc1ccc2c(c1)C(=O)Nc1cc(Cl)ccc1O2
InChIInChI=1S/C18H17ClN2O3/c1-10(2)7-17(22)20-12-4-6-15-13(9-12)18(23)21-14-8-11(19)3-5-16(14)24-15/h3-6,8-10H,7H2,1-2H3,(H,20,22)(H,21,23)
InChIKeyXNOJYPDQKHIHSN-UHFFFAOYSA-N
XLogP4.68
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.80
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(3-chloro-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)butanamide
CID 40947636
N-(3-chloro-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)-3-cyclopentylpropanamide
CID 40947608
N-[4-[(3-chloro-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)sulfamoyl]phenyl]-2-methylpropanamide
CID 40889319
3-bromo-N-(3-chloro-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)benzamide
CID 40947707
N-(3-chloro-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)-2,3-dimethoxybenzamide
CID 16801900
N-(3-methyl-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)acetamide
CID 5297680
2-(4-fluorophenyl)-N-(3-methyl-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)acetamide
CID 40947514
4-chloro-N-(3-chloro-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)benzenesulfonamide
CID 40889288
3-methyl-N-(5-methyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)butanamide
CID 40947113
N-(3-chloro-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)-4,5-dimethoxy-2-nitrobenzamide
CID 40947685
2-(4-fluorophenyl)-N-(6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)acetamide
CID 40947389
N-(3-chloro-4-fluorophenyl)-3-methylbutanamide
CID 849199

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)-3-methylbutanamide?
The IUPAC name of N-(3-chloro-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)-3-methylbutanamide (CID 40947609) is N-(3-chloro-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)-3-methylbutanamide.
What is the SMILES notation for N-(3-chloro-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)-3-methylbutanamide?
The canonical SMILES for N-(3-chloro-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)-3-methylbutanamide is CC(C)CC(=O)Nc1ccc2c(c1)C(=O)Nc1cc(Cl)ccc1O2.
What is the InChIKey of N-(3-chloro-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)-3-methylbutanamide?
The InChIKey is XNOJYPDQKHIHSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN2O3/c1-10(2)7-17(22)20-12-4-6-15-13(9-12)18(23)21-14-8-11(19)3-5-16(14)24-15/h3-6,8-10H,7H2,1-2H3,(H,20,22)(H,21,23).
What are the key properties of N-(3-chloro-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)-3-methylbutanamide?
N-(3-chloro-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)-3-methylbutanamide has a molecular weight of 344.80 g/mol, XLogP of 4.68, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)-3-methylbutanamide is sourced from PubChem (CID 40947609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).