7-chloro-N-(2,3-dimethylphenyl)-1-benzoxepine-4-carboxamide

C19H16ClNO2 — CID 20896545

IUPAC7-chloro-N-(2,3-dimethylphenyl)-1-benzoxepine-4-carboxamide
SMILESCc1cccc(NC(=O)C2=Cc3cc(Cl)ccc3OC=C2)c1C
InChIInChI=1S/C19H16ClNO2/c1-12-4-3-5-17(13(12)2)21-19(22)14-8-9-23-18-7-6-16(20)11-15(18)10-14/h3-11H,1-2H3,(H,21,22)
InChIKeyXBTAKNPFQKMVAJ-UHFFFAOYSA-N
MW325.80 g/mol
LogP4.89
Rot. Bonds2

About 7-chloro-N-(2,3-dimethylphenyl)-1-benzoxepine-4-carboxamide

7-chloro-N-(2,3-dimethylphenyl)-1-benzoxepine-4-carboxamide (PubChem CID 20896545) has the molecular formula C19H16ClNO2 and a molecular weight of 325.80 g/mol. Its IUPAC name is 7-chloro-N-(2,3-dimethylphenyl)-1-benzoxepine-4-carboxamide.

Molecular Properties

Compound Name7-chloro-N-(2,3-dimethylphenyl)-1-benzoxepine-4-carboxamide
PubChem CID20896545
Molecular FormulaC19H16ClNO2
Molecular Weight325.80 g/mol
Exact Mass325.09
IUPAC Name7-chloro-N-(2,3-dimethylphenyl)-1-benzoxepine-4-carboxamide
SMILESCc1cccc(NC(=O)C2=Cc3cc(Cl)ccc3OC=C2)c1C
InChIInChI=1S/C19H16ClNO2/c1-12-4-3-5-17(13(12)2)21-19(22)14-8-9-23-18-7-6-16(20)11-15(18)10-14/h3-11H,1-2H3,(H,21,22)
InChIKeyXBTAKNPFQKMVAJ-UHFFFAOYSA-N
XLogP4.89
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.80
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-(4-acetamidophenyl)-7-chloro-1-benzoxepine-4-carboxamide
CID 43845076
5-chloro-N-(2,3-dimethylphenyl)-2-hydrazinylbenzamide
CID 62241246
7-bromo-N-(2-ethylphenyl)-1-benzoxepine-4-carboxamide
CID 17015438
6-chloro-N-(2,3-dimethylphenyl)-2-oxochromene-3-carboxamide
CID 2987293
2,4-dichloro-N-[2-(2,3-dimethylanilino)-2-oxoethyl]benzamide
CID 9342302
2-(2,5-dichloroanilino)-N-(2,3-dimethylphenyl)pyrimidine-5-carboxamide
CID 109267194
N-(4-chloro-2-fluorophenyl)-2-[[2-(2,3-dimethylanilino)-2-oxoethyl]-methylamino]acetamide
CID 9287978
2-bromo-N-(2,3-dimethylphenyl)-3-methylbenzamide
CID 103852657
1-(2,3-dimethylphenyl)-3-(3,5-dimethylphenyl)urea
CID 17279836
5-[(4-chloro-2-methylphenoxy)methyl]-N-(2,3-dimethylphenyl)furan-2-carboxamide
CID 19457390
6-chloro-N-(2,3-dimethylphenyl)-2,3-dihydro-1,4-benzoxazine-4-carboxamide
CID 22521477
3-bromo-4-chloro-N-(2,3-dimethylphenyl)benzamide
CID 107999224

Frequently Asked Questions

What is the IUPAC name of 7-chloro-N-(2,3-dimethylphenyl)-1-benzoxepine-4-carboxamide?
The IUPAC name of 7-chloro-N-(2,3-dimethylphenyl)-1-benzoxepine-4-carboxamide (CID 20896545) is 7-chloro-N-(2,3-dimethylphenyl)-1-benzoxepine-4-carboxamide.
What is the SMILES notation for 7-chloro-N-(2,3-dimethylphenyl)-1-benzoxepine-4-carboxamide?
The canonical SMILES for 7-chloro-N-(2,3-dimethylphenyl)-1-benzoxepine-4-carboxamide is Cc1cccc(NC(=O)C2=Cc3cc(Cl)ccc3OC=C2)c1C.
What is the InChIKey of 7-chloro-N-(2,3-dimethylphenyl)-1-benzoxepine-4-carboxamide?
The InChIKey is XBTAKNPFQKMVAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClNO2/c1-12-4-3-5-17(13(12)2)21-19(22)14-8-9-23-18-7-6-16(20)11-15(18)10-14/h3-11H,1-2H3,(H,21,22).
What are the key properties of 7-chloro-N-(2,3-dimethylphenyl)-1-benzoxepine-4-carboxamide?
7-chloro-N-(2,3-dimethylphenyl)-1-benzoxepine-4-carboxamide has a molecular weight of 325.80 g/mol, XLogP of 4.89, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-N-(2,3-dimethylphenyl)-1-benzoxepine-4-carboxamide is sourced from PubChem (CID 20896545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).