4-benzyl-N-(2,6-dimethylphenyl)-3-oxo-5H-1,4-benzoxazepine-5-carboxamide

C25H24N2O3 — CID 53300125

IUPAC4-benzyl-N-(2,6-dimethylphenyl)-3-oxo-5H-1,4-benzoxazepine-5-carboxamide
SMILESCc1cccc(C)c1NC(=O)C1c2ccccc2OCC(=O)N1Cc1ccccc1
InChIInChI=1S/C25H24N2O3/c1-17-9-8-10-18(2)23(17)26-25(29)24-20-13-6-7-14-21(20)30-16-22(28)27(24)15-19-11-4-3-5-12-19/h3-14,24H,15-16H2,1-2H3,(H,26,29)
InChIKeyORCULEGJWJQIRC-UHFFFAOYSA-N
MW400.48 g/mol
LogP4.40
Rot. Bonds4

About 4-benzyl-N-(2,6-dimethylphenyl)-3-oxo-5H-1,4-benzoxazepine-5-carboxamide

4-benzyl-N-(2,6-dimethylphenyl)-3-oxo-5H-1,4-benzoxazepine-5-carboxamide (PubChem CID 53300125) has the molecular formula C25H24N2O3 and a molecular weight of 400.48 g/mol. Its IUPAC name is 4-benzyl-N-(2,6-dimethylphenyl)-3-oxo-5H-1,4-benzoxazepine-5-carboxamide.

Molecular Properties

Compound Name4-benzyl-N-(2,6-dimethylphenyl)-3-oxo-5H-1,4-benzoxazepine-5-carboxamide
PubChem CID53300125
Molecular FormulaC25H24N2O3
Molecular Weight400.48 g/mol
Exact Mass400.18
IUPAC Name4-benzyl-N-(2,6-dimethylphenyl)-3-oxo-5H-1,4-benzoxazepine-5-carboxamide
SMILESCc1cccc(C)c1NC(=O)C1c2ccccc2OCC(=O)N1Cc1ccccc1
InChIInChI=1S/C25H24N2O3/c1-17-9-8-10-18(2)23(17)26-25(29)24-20-13-6-7-14-21(20)30-16-22(28)27(24)15-19-11-4-3-5-12-19/h3-14,24H,15-16H2,1-2H3,(H,26,29)
InChIKeyORCULEGJWJQIRC-UHFFFAOYSA-N
XLogP4.40
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-benzyl-N-(2,6-dimethylphenyl)-3-oxo-5H-1,4-benzoxazepine-5-carboxamide?
The IUPAC name of 4-benzyl-N-(2,6-dimethylphenyl)-3-oxo-5H-1,4-benzoxazepine-5-carboxamide (CID 53300125) is 4-benzyl-N-(2,6-dimethylphenyl)-3-oxo-5H-1,4-benzoxazepine-5-carboxamide.
What is the SMILES notation for 4-benzyl-N-(2,6-dimethylphenyl)-3-oxo-5H-1,4-benzoxazepine-5-carboxamide?
The canonical SMILES for 4-benzyl-N-(2,6-dimethylphenyl)-3-oxo-5H-1,4-benzoxazepine-5-carboxamide is Cc1cccc(C)c1NC(=O)C1c2ccccc2OCC(=O)N1Cc1ccccc1.
What is the InChIKey of 4-benzyl-N-(2,6-dimethylphenyl)-3-oxo-5H-1,4-benzoxazepine-5-carboxamide?
The InChIKey is ORCULEGJWJQIRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O3/c1-17-9-8-10-18(2)23(17)26-25(29)24-20-13-6-7-14-21(20)30-16-22(28)27(24)15-19-11-4-3-5-12-19/h3-14,24H,15-16H2,1-2H3,(H,26,29).
What are the key properties of 4-benzyl-N-(2,6-dimethylphenyl)-3-oxo-5H-1,4-benzoxazepine-5-carboxamide?
4-benzyl-N-(2,6-dimethylphenyl)-3-oxo-5H-1,4-benzoxazepine-5-carboxamide has a molecular weight of 400.48 g/mol, XLogP of 4.40, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-N-(2,6-dimethylphenyl)-3-oxo-5H-1,4-benzoxazepine-5-carboxamide is sourced from PubChem (CID 53300125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).