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

C22H26N2O3 — CID 53300177

IUPACN-butyl-3-oxo-4-(2-phenylethyl)-5H-1,4-benzoxazepine-5-carboxamide
SMILESCCCCNC(=O)C1c2ccccc2OCC(=O)N1CCc1ccccc1
InChIInChI=1S/C22H26N2O3/c1-2-3-14-23-22(26)21-18-11-7-8-12-19(18)27-16-20(25)24(21)15-13-17-9-5-4-6-10-17/h4-12,21H,2-3,13-16H2,1H3,(H,23,26)
InChIKeyTYKPSZJUNVEPGL-UHFFFAOYSA-N
MW366.46 g/mol
LogP3.11
Rot. Bonds7

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

N-butyl-3-oxo-4-(2-phenylethyl)-5H-1,4-benzoxazepine-5-carboxamide (PubChem CID 53300177) has the molecular formula C22H26N2O3 and a molecular weight of 366.46 g/mol. Its IUPAC name is N-butyl-3-oxo-4-(2-phenylethyl)-5H-1,4-benzoxazepine-5-carboxamide.

Molecular Properties

Compound NameN-butyl-3-oxo-4-(2-phenylethyl)-5H-1,4-benzoxazepine-5-carboxamide
PubChem CID53300177
Molecular FormulaC22H26N2O3
Molecular Weight366.46 g/mol
Exact Mass366.19
IUPAC NameN-butyl-3-oxo-4-(2-phenylethyl)-5H-1,4-benzoxazepine-5-carboxamide
SMILESCCCCNC(=O)C1c2ccccc2OCC(=O)N1CCc1ccccc1
InChIInChI=1S/C22H26N2O3/c1-2-3-14-23-22(26)21-18-11-7-8-12-19(18)27-16-20(25)24(21)15-13-17-9-5-4-6-10-17/h4-12,21H,2-3,13-16H2,1H3,(H,23,26)
InChIKeyTYKPSZJUNVEPGL-UHFFFAOYSA-N
XLogP3.11
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.46
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-butyl-3-oxo-4-(2-phenylethyl)-5H-1,4-benzoxazepine-5-carboxamide?
The IUPAC name of N-butyl-3-oxo-4-(2-phenylethyl)-5H-1,4-benzoxazepine-5-carboxamide (CID 53300177) is N-butyl-3-oxo-4-(2-phenylethyl)-5H-1,4-benzoxazepine-5-carboxamide.
What is the SMILES notation for N-butyl-3-oxo-4-(2-phenylethyl)-5H-1,4-benzoxazepine-5-carboxamide?
The canonical SMILES for N-butyl-3-oxo-4-(2-phenylethyl)-5H-1,4-benzoxazepine-5-carboxamide is CCCCNC(=O)C1c2ccccc2OCC(=O)N1CCc1ccccc1.
What is the InChIKey of N-butyl-3-oxo-4-(2-phenylethyl)-5H-1,4-benzoxazepine-5-carboxamide?
The InChIKey is TYKPSZJUNVEPGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O3/c1-2-3-14-23-22(26)21-18-11-7-8-12-19(18)27-16-20(25)24(21)15-13-17-9-5-4-6-10-17/h4-12,21H,2-3,13-16H2,1H3,(H,23,26).
What are the key properties of N-butyl-3-oxo-4-(2-phenylethyl)-5H-1,4-benzoxazepine-5-carboxamide?
N-butyl-3-oxo-4-(2-phenylethyl)-5H-1,4-benzoxazepine-5-carboxamide has a molecular weight of 366.46 g/mol, XLogP of 3.11, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-3-oxo-4-(2-phenylethyl)-5H-1,4-benzoxazepine-5-carboxamide is sourced from PubChem (CID 53300177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).