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

C20H21ClN2O4 — CID 40887246

IUPAC5-chloro-2-methoxy-N-(3,3,5-trimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)benzamide
SMILESCOc1ccc(Cl)cc1C(=O)Nc1ccc2c(c1)N(C)C(=O)C(C)(C)CO2
InChIInChI=1S/C20H21ClN2O4/c1-20(2)11-27-17-8-6-13(10-15(17)23(3)19(20)25)22-18(24)14-9-12(21)5-7-16(14)26-4/h5-10H,11H2,1-4H3,(H,22,24)
InChIKeyMJRQSLJJKVIMJY-UHFFFAOYSA-N
MW388.85 g/mol
LogP3.98
Rot. Bonds3

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

5-chloro-2-methoxy-N-(3,3,5-trimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)benzamide (PubChem CID 40887246) has the molecular formula C20H21ClN2O4 and a molecular weight of 388.85 g/mol. Its IUPAC name is 5-chloro-2-methoxy-N-(3,3,5-trimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)benzamide.

Molecular Properties

Compound Name5-chloro-2-methoxy-N-(3,3,5-trimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)benzamide
PubChem CID40887246
Molecular FormulaC20H21ClN2O4
Molecular Weight388.85 g/mol
Exact Mass388.12
IUPAC Name5-chloro-2-methoxy-N-(3,3,5-trimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)benzamide
SMILESCOc1ccc(Cl)cc1C(=O)Nc1ccc2c(c1)N(C)C(=O)C(C)(C)CO2
InChIInChI=1S/C20H21ClN2O4/c1-20(2)11-27-17-8-6-13(10-15(17)23(3)19(20)25)22-18(24)14-9-12(21)5-7-16(14)26-4/h5-10H,11H2,1-4H3,(H,22,24)
InChIKeyMJRQSLJJKVIMJY-UHFFFAOYSA-N
XLogP3.98
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.85
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-chloro-N-(3,3-dimethyl-4-oxo-5-prop-2-enyl-2H-1,5-benzoxazepin-7-yl)-2-methoxybenzamide
CID 40887452
5-chloro-N-(3,3-dimethyl-4-oxo-5-propyl-2H-1,5-benzoxazepin-8-yl)-2-methoxybenzamide
CID 40886841
3,4,5-trimethoxy-N-(3,3,5-trimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)benzamide
CID 40887214
2-fluoro-N-(3,3,5-trimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)benzamide
CID 40887248
1-(5-chloro-2-methoxyphenyl)-3-(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)urea
CID 30378476
5-chloro-N-(2,2-dimethyl-4-oxo-3H-chromen-6-yl)-2-methoxybenzamide
CID 108765396
4-chloro-N-(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)benzamide
CID 40887320
3-(trifluoromethyl)-N-(3,3,5-trimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)benzamide
CID 40887237
N-[3,3-dimethyl-5-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-7-yl]-2,3-dimethoxybenzamide
CID 40887634
N-[3,3-dimethyl-5-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-7-yl]-2,6-dimethoxybenzamide
CID 40887642
2-chloro-N-[3,3-dimethyl-5-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-7-yl]benzamide
CID 40887678
5-chloro-N-(3,4-difluorophenyl)-2-methoxybenzamide
CID 842280

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-methoxy-N-(3,3,5-trimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)benzamide?
The IUPAC name of 5-chloro-2-methoxy-N-(3,3,5-trimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)benzamide (CID 40887246) is 5-chloro-2-methoxy-N-(3,3,5-trimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)benzamide.
What is the SMILES notation for 5-chloro-2-methoxy-N-(3,3,5-trimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)benzamide?
The canonical SMILES for 5-chloro-2-methoxy-N-(3,3,5-trimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)benzamide is COc1ccc(Cl)cc1C(=O)Nc1ccc2c(c1)N(C)C(=O)C(C)(C)CO2.
What is the InChIKey of 5-chloro-2-methoxy-N-(3,3,5-trimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)benzamide?
The InChIKey is MJRQSLJJKVIMJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN2O4/c1-20(2)11-27-17-8-6-13(10-15(17)23(3)19(20)25)22-18(24)14-9-12(21)5-7-16(14)26-4/h5-10H,11H2,1-4H3,(H,22,24).
What are the key properties of 5-chloro-2-methoxy-N-(3,3,5-trimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)benzamide?
5-chloro-2-methoxy-N-(3,3,5-trimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)benzamide has a molecular weight of 388.85 g/mol, XLogP of 3.98, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-methoxy-N-(3,3,5-trimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)benzamide is sourced from PubChem (CID 40887246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).