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

C25H24N2O4 — CID 53300134

IUPACN-(4-methoxyphenyl)-3-oxo-4-(2-phenylethyl)-5H-1,4-benzoxazepine-5-carboxamide
SMILESCOc1ccc(NC(=O)C2c3ccccc3OCC(=O)N2CCc2ccccc2)cc1
InChIInChI=1S/C25H24N2O4/c1-30-20-13-11-19(12-14-20)26-25(29)24-21-9-5-6-10-22(21)31-17-23(28)27(24)16-15-18-7-3-2-4-8-18/h2-14,24H,15-17H2,1H3,(H,26,29)
InChIKeyIJWRGSMKHAKJDG-UHFFFAOYSA-N
MW416.48 g/mol
LogP3.84
Rot. Bonds6

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

N-(4-methoxyphenyl)-3-oxo-4-(2-phenylethyl)-5H-1,4-benzoxazepine-5-carboxamide (PubChem CID 53300134) has the molecular formula C25H24N2O4 and a molecular weight of 416.48 g/mol. Its IUPAC name is N-(4-methoxyphenyl)-3-oxo-4-(2-phenylethyl)-5H-1,4-benzoxazepine-5-carboxamide.

Molecular Properties

Compound NameN-(4-methoxyphenyl)-3-oxo-4-(2-phenylethyl)-5H-1,4-benzoxazepine-5-carboxamide
PubChem CID53300134
Molecular FormulaC25H24N2O4
Molecular Weight416.48 g/mol
Exact Mass416.17
IUPAC NameN-(4-methoxyphenyl)-3-oxo-4-(2-phenylethyl)-5H-1,4-benzoxazepine-5-carboxamide
SMILESCOc1ccc(NC(=O)C2c3ccccc3OCC(=O)N2CCc2ccccc2)cc1
InChIInChI=1S/C25H24N2O4/c1-30-20-13-11-19(12-14-20)26-25(29)24-21-9-5-6-10-22(21)31-17-23(28)27(24)16-15-18-7-3-2-4-8-18/h2-14,24H,15-17H2,1H3,(H,26,29)
InChIKeyIJWRGSMKHAKJDG-UHFFFAOYSA-N
XLogP3.84
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.48
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(4-methoxyphenyl)-3-oxo-4-(2-phenylethyl)-5H-1,4-benzoxazepine-5-carboxamide?
The IUPAC name of N-(4-methoxyphenyl)-3-oxo-4-(2-phenylethyl)-5H-1,4-benzoxazepine-5-carboxamide (CID 53300134) is N-(4-methoxyphenyl)-3-oxo-4-(2-phenylethyl)-5H-1,4-benzoxazepine-5-carboxamide.
What is the SMILES notation for N-(4-methoxyphenyl)-3-oxo-4-(2-phenylethyl)-5H-1,4-benzoxazepine-5-carboxamide?
The canonical SMILES for N-(4-methoxyphenyl)-3-oxo-4-(2-phenylethyl)-5H-1,4-benzoxazepine-5-carboxamide is COc1ccc(NC(=O)C2c3ccccc3OCC(=O)N2CCc2ccccc2)cc1.
What is the InChIKey of N-(4-methoxyphenyl)-3-oxo-4-(2-phenylethyl)-5H-1,4-benzoxazepine-5-carboxamide?
The InChIKey is IJWRGSMKHAKJDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O4/c1-30-20-13-11-19(12-14-20)26-25(29)24-21-9-5-6-10-22(21)31-17-23(28)27(24)16-15-18-7-3-2-4-8-18/h2-14,24H,15-17H2,1H3,(H,26,29).
What are the key properties of N-(4-methoxyphenyl)-3-oxo-4-(2-phenylethyl)-5H-1,4-benzoxazepine-5-carboxamide?
N-(4-methoxyphenyl)-3-oxo-4-(2-phenylethyl)-5H-1,4-benzoxazepine-5-carboxamide has a molecular weight of 416.48 g/mol, XLogP of 3.84, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxyphenyl)-3-oxo-4-(2-phenylethyl)-5H-1,4-benzoxazepine-5-carboxamide is sourced from PubChem (CID 53300134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).