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

C26H26N2O3 — CID 53300127

IUPACN-(2,6-dimethylphenyl)-3-oxo-4-(2-phenylethyl)-5H-1,4-benzoxazepine-5-carboxamide
SMILESCc1cccc(C)c1NC(=O)C1c2ccccc2OCC(=O)N1CCc1ccccc1
InChIInChI=1S/C26H26N2O3/c1-18-9-8-10-19(2)24(18)27-26(30)25-21-13-6-7-14-22(21)31-17-23(29)28(25)16-15-20-11-4-3-5-12-20/h3-14,25H,15-17H2,1-2H3,(H,27,30)
InChIKeyAXFDZHBDJOEPQH-UHFFFAOYSA-N
MW414.51 g/mol
LogP4.45
Rot. Bonds5

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

N-(2,6-dimethylphenyl)-3-oxo-4-(2-phenylethyl)-5H-1,4-benzoxazepine-5-carboxamide (PubChem CID 53300127) has the molecular formula C26H26N2O3 and a molecular weight of 414.51 g/mol. Its IUPAC name is N-(2,6-dimethylphenyl)-3-oxo-4-(2-phenylethyl)-5H-1,4-benzoxazepine-5-carboxamide.

Molecular Properties

Compound NameN-(2,6-dimethylphenyl)-3-oxo-4-(2-phenylethyl)-5H-1,4-benzoxazepine-5-carboxamide
PubChem CID53300127
Molecular FormulaC26H26N2O3
Molecular Weight414.51 g/mol
Exact Mass414.19
IUPAC NameN-(2,6-dimethylphenyl)-3-oxo-4-(2-phenylethyl)-5H-1,4-benzoxazepine-5-carboxamide
SMILESCc1cccc(C)c1NC(=O)C1c2ccccc2OCC(=O)N1CCc1ccccc1
InChIInChI=1S/C26H26N2O3/c1-18-9-8-10-19(2)24(18)27-26(30)25-21-13-6-7-14-22(21)31-17-23(29)28(25)16-15-20-11-4-3-5-12-20/h3-14,25H,15-17H2,1-2H3,(H,27,30)
InChIKeyAXFDZHBDJOEPQH-UHFFFAOYSA-N
XLogP4.45
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(2,6-dimethylphenyl)-3-oxo-4-(2-phenylethyl)-5H-1,4-benzoxazepine-5-carboxamide?
The IUPAC name of N-(2,6-dimethylphenyl)-3-oxo-4-(2-phenylethyl)-5H-1,4-benzoxazepine-5-carboxamide (CID 53300127) is N-(2,6-dimethylphenyl)-3-oxo-4-(2-phenylethyl)-5H-1,4-benzoxazepine-5-carboxamide.
What is the SMILES notation for N-(2,6-dimethylphenyl)-3-oxo-4-(2-phenylethyl)-5H-1,4-benzoxazepine-5-carboxamide?
The canonical SMILES for N-(2,6-dimethylphenyl)-3-oxo-4-(2-phenylethyl)-5H-1,4-benzoxazepine-5-carboxamide is Cc1cccc(C)c1NC(=O)C1c2ccccc2OCC(=O)N1CCc1ccccc1.
What is the InChIKey of N-(2,6-dimethylphenyl)-3-oxo-4-(2-phenylethyl)-5H-1,4-benzoxazepine-5-carboxamide?
The InChIKey is AXFDZHBDJOEPQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O3/c1-18-9-8-10-19(2)24(18)27-26(30)25-21-13-6-7-14-22(21)31-17-23(29)28(25)16-15-20-11-4-3-5-12-20/h3-14,25H,15-17H2,1-2H3,(H,27,30).
What are the key properties of N-(2,6-dimethylphenyl)-3-oxo-4-(2-phenylethyl)-5H-1,4-benzoxazepine-5-carboxamide?
N-(2,6-dimethylphenyl)-3-oxo-4-(2-phenylethyl)-5H-1,4-benzoxazepine-5-carboxamide has a molecular weight of 414.51 g/mol, XLogP of 4.45, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-dimethylphenyl)-3-oxo-4-(2-phenylethyl)-5H-1,4-benzoxazepine-5-carboxamide is sourced from PubChem (CID 53300127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).