N-benzyl-4-[2-(3,4-dimethoxyphenyl)ethyl]-3-oxo-5H-1,4-benzoxazepine-5-carboxamide

C27H28N2O5 — CID 53300140

IUPACN-benzyl-4-[2-(3,4-dimethoxyphenyl)ethyl]-3-oxo-5H-1,4-benzoxazepine-5-carboxamide
SMILESCOc1ccc(CCN2C(=O)COc3ccccc3C2C(=O)NCc2ccccc2)cc1OC
InChIInChI=1S/C27H28N2O5/c1-32-23-13-12-19(16-24(23)33-2)14-15-29-25(30)18-34-22-11-7-6-10-21(22)26(29)27(31)28-17-20-8-4-3-5-9-20/h3-13,16,26H,14-15,17-18H2,1-2H3,(H,28,31)
InChIKeyYTQYMMGMTWXWAS-UHFFFAOYSA-N
MW460.53 g/mol
LogP3.53
Rot. Bonds8

About N-benzyl-4-[2-(3,4-dimethoxyphenyl)ethyl]-3-oxo-5H-1,4-benzoxazepine-5-carboxamide

N-benzyl-4-[2-(3,4-dimethoxyphenyl)ethyl]-3-oxo-5H-1,4-benzoxazepine-5-carboxamide (PubChem CID 53300140) has the molecular formula C27H28N2O5 and a molecular weight of 460.53 g/mol. Its IUPAC name is N-benzyl-4-[2-(3,4-dimethoxyphenyl)ethyl]-3-oxo-5H-1,4-benzoxazepine-5-carboxamide.

Molecular Properties

Compound NameN-benzyl-4-[2-(3,4-dimethoxyphenyl)ethyl]-3-oxo-5H-1,4-benzoxazepine-5-carboxamide
PubChem CID53300140
Molecular FormulaC27H28N2O5
Molecular Weight460.53 g/mol
Exact Mass460.20
IUPAC NameN-benzyl-4-[2-(3,4-dimethoxyphenyl)ethyl]-3-oxo-5H-1,4-benzoxazepine-5-carboxamide
SMILESCOc1ccc(CCN2C(=O)COc3ccccc3C2C(=O)NCc2ccccc2)cc1OC
InChIInChI=1S/C27H28N2O5/c1-32-23-13-12-19(16-24(23)33-2)14-15-29-25(30)18-34-22-11-7-6-10-21(22)26(29)27(31)28-17-20-8-4-3-5-9-20/h3-13,16,26H,14-15,17-18H2,1-2H3,(H,28,31)
InChIKeyYTQYMMGMTWXWAS-UHFFFAOYSA-N
XLogP3.53
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.53
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-[2-(3,4-dimethoxyphenyl)ethyl]-3-oxo-5H-1,4-benzoxazepine-5-carboxamide?
The IUPAC name of N-benzyl-4-[2-(3,4-dimethoxyphenyl)ethyl]-3-oxo-5H-1,4-benzoxazepine-5-carboxamide (CID 53300140) is N-benzyl-4-[2-(3,4-dimethoxyphenyl)ethyl]-3-oxo-5H-1,4-benzoxazepine-5-carboxamide.
What is the SMILES notation for N-benzyl-4-[2-(3,4-dimethoxyphenyl)ethyl]-3-oxo-5H-1,4-benzoxazepine-5-carboxamide?
The canonical SMILES for N-benzyl-4-[2-(3,4-dimethoxyphenyl)ethyl]-3-oxo-5H-1,4-benzoxazepine-5-carboxamide is COc1ccc(CCN2C(=O)COc3ccccc3C2C(=O)NCc2ccccc2)cc1OC.
What is the InChIKey of N-benzyl-4-[2-(3,4-dimethoxyphenyl)ethyl]-3-oxo-5H-1,4-benzoxazepine-5-carboxamide?
The InChIKey is YTQYMMGMTWXWAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O5/c1-32-23-13-12-19(16-24(23)33-2)14-15-29-25(30)18-34-22-11-7-6-10-21(22)26(29)27(31)28-17-20-8-4-3-5-9-20/h3-13,16,26H,14-15,17-18H2,1-2H3,(H,28,31).
What are the key properties of N-benzyl-4-[2-(3,4-dimethoxyphenyl)ethyl]-3-oxo-5H-1,4-benzoxazepine-5-carboxamide?
N-benzyl-4-[2-(3,4-dimethoxyphenyl)ethyl]-3-oxo-5H-1,4-benzoxazepine-5-carboxamide has a molecular weight of 460.53 g/mol, XLogP of 3.53, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-[2-(3,4-dimethoxyphenyl)ethyl]-3-oxo-5H-1,4-benzoxazepine-5-carboxamide is sourced from PubChem (CID 53300140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).