4-[[7-[3-(hydroxymethyl)phenyl]-2-oxo-5H-4,1-benzoxazepin-1-yl]methyl]-N,N-dimethylbenzamide

C26H26N2O4 — CID 71448145

IUPAC4-[[7-[3-(hydroxymethyl)phenyl]-2-oxo-5H-4,1-benzoxazepin-1-yl]methyl]-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1ccc(CN2C(=O)COCc3cc(-c4cccc(CO)c4)ccc32)cc1
InChIInChI=1S/C26H26N2O4/c1-27(2)26(31)20-8-6-18(7-9-20)14-28-24-11-10-22(13-23(24)16-32-17-25(28)30)21-5-3-4-19(12-21)15-29/h3-13,29H,14-17H2,1-2H3
InChIKeyNKKUWLUPPTZALI-UHFFFAOYSA-N
MW430.50 g/mol
LogP3.61
Rot. Bonds5

About 4-[[7-[3-(hydroxymethyl)phenyl]-2-oxo-5H-4,1-benzoxazepin-1-yl]methyl]-N,N-dimethylbenzamide

4-[[7-[3-(hydroxymethyl)phenyl]-2-oxo-5H-4,1-benzoxazepin-1-yl]methyl]-N,N-dimethylbenzamide (PubChem CID 71448145) has the molecular formula C26H26N2O4 and a molecular weight of 430.50 g/mol. Its IUPAC name is 4-[[7-[3-(hydroxymethyl)phenyl]-2-oxo-5H-4,1-benzoxazepin-1-yl]methyl]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name4-[[7-[3-(hydroxymethyl)phenyl]-2-oxo-5H-4,1-benzoxazepin-1-yl]methyl]-N,N-dimethylbenzamide
PubChem CID71448145
Molecular FormulaC26H26N2O4
Molecular Weight430.50 g/mol
Exact Mass430.19
IUPAC Name4-[[7-[3-(hydroxymethyl)phenyl]-2-oxo-5H-4,1-benzoxazepin-1-yl]methyl]-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1ccc(CN2C(=O)COCc3cc(-c4cccc(CO)c4)ccc32)cc1
InChIInChI=1S/C26H26N2O4/c1-27(2)26(31)20-8-6-18(7-9-20)14-28-24-11-10-22(13-23(24)16-32-17-25(28)30)21-5-3-4-19(12-21)15-29/h3-13,29H,14-17H2,1-2H3
InChIKeyNKKUWLUPPTZALI-UHFFFAOYSA-N
XLogP3.61
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.50
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[7-[3-(hydroxymethyl)phenyl]-2-oxo-5H-4,1-benzoxazepin-1-yl]methyl]-N,N-dimethylbenzamide?
The IUPAC name of 4-[[7-[3-(hydroxymethyl)phenyl]-2-oxo-5H-4,1-benzoxazepin-1-yl]methyl]-N,N-dimethylbenzamide (CID 71448145) is 4-[[7-[3-(hydroxymethyl)phenyl]-2-oxo-5H-4,1-benzoxazepin-1-yl]methyl]-N,N-dimethylbenzamide.
What is the SMILES notation for 4-[[7-[3-(hydroxymethyl)phenyl]-2-oxo-5H-4,1-benzoxazepin-1-yl]methyl]-N,N-dimethylbenzamide?
The canonical SMILES for 4-[[7-[3-(hydroxymethyl)phenyl]-2-oxo-5H-4,1-benzoxazepin-1-yl]methyl]-N,N-dimethylbenzamide is CN(C)C(=O)c1ccc(CN2C(=O)COCc3cc(-c4cccc(CO)c4)ccc32)cc1.
What is the InChIKey of 4-[[7-[3-(hydroxymethyl)phenyl]-2-oxo-5H-4,1-benzoxazepin-1-yl]methyl]-N,N-dimethylbenzamide?
The InChIKey is NKKUWLUPPTZALI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O4/c1-27(2)26(31)20-8-6-18(7-9-20)14-28-24-11-10-22(13-23(24)16-32-17-25(28)30)21-5-3-4-19(12-21)15-29/h3-13,29H,14-17H2,1-2H3.
What are the key properties of 4-[[7-[3-(hydroxymethyl)phenyl]-2-oxo-5H-4,1-benzoxazepin-1-yl]methyl]-N,N-dimethylbenzamide?
4-[[7-[3-(hydroxymethyl)phenyl]-2-oxo-5H-4,1-benzoxazepin-1-yl]methyl]-N,N-dimethylbenzamide has a molecular weight of 430.50 g/mol, XLogP of 3.61, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[7-[3-(hydroxymethyl)phenyl]-2-oxo-5H-4,1-benzoxazepin-1-yl]methyl]-N,N-dimethylbenzamide is sourced from PubChem (CID 71448145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).