7-chloro-9-methoxy-N-(4-methylphenyl)-1-benzoxepine-4-carboxamide

C19H16ClNO3 — CID 20896614

IUPAC7-chloro-9-methoxy-N-(4-methylphenyl)-1-benzoxepine-4-carboxamide
SMILESCOc1cc(Cl)cc2c1OC=CC(C(=O)Nc1ccc(C)cc1)=C2
InChIInChI=1S/C19H16ClNO3/c1-12-3-5-16(6-4-12)21-19(22)13-7-8-24-18-14(9-13)10-15(20)11-17(18)23-2/h3-11H,1-2H3,(H,21,22)
InChIKeyZAJYQVMIVHFEAA-UHFFFAOYSA-N
MW341.79 g/mol
LogP4.59
Rot. Bonds3

About 7-chloro-9-methoxy-N-(4-methylphenyl)-1-benzoxepine-4-carboxamide

7-chloro-9-methoxy-N-(4-methylphenyl)-1-benzoxepine-4-carboxamide (PubChem CID 20896614) has the molecular formula C19H16ClNO3 and a molecular weight of 341.79 g/mol. Its IUPAC name is 7-chloro-9-methoxy-N-(4-methylphenyl)-1-benzoxepine-4-carboxamide.

Molecular Properties

Compound Name7-chloro-9-methoxy-N-(4-methylphenyl)-1-benzoxepine-4-carboxamide
PubChem CID20896614
Molecular FormulaC19H16ClNO3
Molecular Weight341.79 g/mol
Exact Mass341.08
IUPAC Name7-chloro-9-methoxy-N-(4-methylphenyl)-1-benzoxepine-4-carboxamide
SMILESCOc1cc(Cl)cc2c1OC=CC(C(=O)Nc1ccc(C)cc1)=C2
InChIInChI=1S/C19H16ClNO3/c1-12-3-5-16(6-4-12)21-19(22)13-7-8-24-18-14(9-13)10-15(20)11-17(18)23-2/h3-11H,1-2H3,(H,21,22)
InChIKeyZAJYQVMIVHFEAA-UHFFFAOYSA-N
XLogP4.59
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.79
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 4-[(7-chloro-9-methoxy-1-benzoxepine-4-carbonyl)amino]benzoate
CID 20896629
7-chloro-N-(3-fluorophenyl)-9-methoxy-1-benzoxepine-4-carboxamide
CID 20896623
methyl 2-[(7-chloro-9-methoxy-1-benzoxepine-4-carbonyl)amino]-4,5-dimethoxybenzoate
CID 20896635
N-(4-chlorophenyl)-7-methoxy-1-benzoxepine-4-carboxamide
CID 20896675
N-(4-acetamidophenyl)-7-chloro-1-benzoxepine-4-carboxamide
CID 43845076
3-chloro-4-methoxy-N-(4-methylphenyl)benzamide
CID 2976183
3,5-dimethoxy-4-methyl-N-(4-methylphenyl)benzamide
CID 2092676
2-bromo-4-chloro-N-(4-methylphenyl)benzamide
CID 103763138
3-methoxy-4-methyl-N-(4-methylphenyl)benzamide
CID 9071746
1-(4-bromo-2,5-dimethoxyphenyl)-3-(4-methylphenyl)urea
CID 19170100
7-chloro-N-(2,3-dimethylphenyl)-1-benzoxepine-4-carboxamide
CID 20896545
ethane;4-methoxy-3-methyl-N-(4-methylphenyl)benzamide
CID 54213440

Frequently Asked Questions

What is the IUPAC name of 7-chloro-9-methoxy-N-(4-methylphenyl)-1-benzoxepine-4-carboxamide?
The IUPAC name of 7-chloro-9-methoxy-N-(4-methylphenyl)-1-benzoxepine-4-carboxamide (CID 20896614) is 7-chloro-9-methoxy-N-(4-methylphenyl)-1-benzoxepine-4-carboxamide.
What is the SMILES notation for 7-chloro-9-methoxy-N-(4-methylphenyl)-1-benzoxepine-4-carboxamide?
The canonical SMILES for 7-chloro-9-methoxy-N-(4-methylphenyl)-1-benzoxepine-4-carboxamide is COc1cc(Cl)cc2c1OC=CC(C(=O)Nc1ccc(C)cc1)=C2.
What is the InChIKey of 7-chloro-9-methoxy-N-(4-methylphenyl)-1-benzoxepine-4-carboxamide?
The InChIKey is ZAJYQVMIVHFEAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClNO3/c1-12-3-5-16(6-4-12)21-19(22)13-7-8-24-18-14(9-13)10-15(20)11-17(18)23-2/h3-11H,1-2H3,(H,21,22).
What are the key properties of 7-chloro-9-methoxy-N-(4-methylphenyl)-1-benzoxepine-4-carboxamide?
7-chloro-9-methoxy-N-(4-methylphenyl)-1-benzoxepine-4-carboxamide has a molecular weight of 341.79 g/mol, XLogP of 4.59, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-9-methoxy-N-(4-methylphenyl)-1-benzoxepine-4-carboxamide is sourced from PubChem (CID 20896614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).