3-[1-[(3-methoxyphenyl)methyl]-2-oxo-5H-4,1-benzoxazepin-8-yl]benzamide

C24H22N2O4 — CID 71447950

IUPAC3-[1-[(3-methoxyphenyl)methyl]-2-oxo-5H-4,1-benzoxazepin-8-yl]benzamide
SMILESCOc1cccc(CN2C(=O)COCc3ccc(-c4cccc(C(N)=O)c4)cc32)c1
InChIInChI=1S/C24H22N2O4/c1-29-21-7-2-4-16(10-21)13-26-22-12-18(8-9-20(22)14-30-15-23(26)27)17-5-3-6-19(11-17)24(25)28/h2-12H,13-15H2,1H3,(H2,25,28)
InChIKeyMCFGHBVOCXZHKI-UHFFFAOYSA-N
MW402.45 g/mol
LogP3.52
Rot. Bonds5

About 3-[1-[(3-methoxyphenyl)methyl]-2-oxo-5H-4,1-benzoxazepin-8-yl]benzamide

3-[1-[(3-methoxyphenyl)methyl]-2-oxo-5H-4,1-benzoxazepin-8-yl]benzamide (PubChem CID 71447950) has the molecular formula C24H22N2O4 and a molecular weight of 402.45 g/mol. Its IUPAC name is 3-[1-[(3-methoxyphenyl)methyl]-2-oxo-5H-4,1-benzoxazepin-8-yl]benzamide.

Molecular Properties

Compound Name3-[1-[(3-methoxyphenyl)methyl]-2-oxo-5H-4,1-benzoxazepin-8-yl]benzamide
PubChem CID71447950
Molecular FormulaC24H22N2O4
Molecular Weight402.45 g/mol
Exact Mass402.16
IUPAC Name3-[1-[(3-methoxyphenyl)methyl]-2-oxo-5H-4,1-benzoxazepin-8-yl]benzamide
SMILESCOc1cccc(CN2C(=O)COCc3ccc(-c4cccc(C(N)=O)c4)cc32)c1
InChIInChI=1S/C24H22N2O4/c1-29-21-7-2-4-16(10-21)13-26-22-12-18(8-9-20(22)14-30-15-23(26)27)17-5-3-6-19(11-17)24(25)28/h2-12H,13-15H2,1H3,(H2,25,28)
InChIKeyMCFGHBVOCXZHKI-UHFFFAOYSA-N
XLogP3.52
TPSA81.86 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-[1-[(3-methoxyphenyl)methyl]-2-oxo-5H-4,1-benzoxazepin-8-yl]benzoate
CID 71448698
3-[2-oxo-1-(2-phenylethyl)-5H-4,1-benzoxazepin-7-yl]benzamide
CID 71447655
4-[[7-[3-(hydroxymethyl)phenyl]-2-oxo-5H-4,1-benzoxazepin-1-yl]methyl]-N,N-dimethylbenzamide
CID 71448145
1-[(3,5-difluorophenyl)methyl]-7-[3-(methoxymethyl)phenyl]-5H-4,1-benzoxazepin-2-one
CID 71447566
3-(1-benzyl-2-oxo-3,4-dihydropyrido[2,3-b]pyrazin-7-yl)benzamide
CID 143576105
3-[2-(dimethylamino)-4-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]pyrimidin-5-yl]benzamide
CID 92617594
1-[(3-methoxyphenyl)methyl]piperazine-2,6-dione
CID 66063818
1-[(2-chlorophenyl)methyl]-8-(6-methoxy-3-pyridinyl)-5H-4,1-benzoxazepin-2-one
CID 71447972
1-(1,3-benzodioxol-5-ylmethyl)-7-[3-(hydroxymethyl)phenyl]-5H-4,1-benzoxazepin-2-one
CID 71448321
3-[(6-methoxy-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)methyl]benzamide
CID 71869566
3-bromo-5-(3-methoxyphenyl)benzamide
CID 170460020
5-(3-methoxyphenyl)-1-[2-(3-methoxyphenyl)ethyl]-2-methylpyrrole-3-carboxamide
CID 3827290

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(3-methoxyphenyl)methyl]-2-oxo-5H-4,1-benzoxazepin-8-yl]benzamide?
The IUPAC name of 3-[1-[(3-methoxyphenyl)methyl]-2-oxo-5H-4,1-benzoxazepin-8-yl]benzamide (CID 71447950) is 3-[1-[(3-methoxyphenyl)methyl]-2-oxo-5H-4,1-benzoxazepin-8-yl]benzamide.
What is the SMILES notation for 3-[1-[(3-methoxyphenyl)methyl]-2-oxo-5H-4,1-benzoxazepin-8-yl]benzamide?
The canonical SMILES for 3-[1-[(3-methoxyphenyl)methyl]-2-oxo-5H-4,1-benzoxazepin-8-yl]benzamide is COc1cccc(CN2C(=O)COCc3ccc(-c4cccc(C(N)=O)c4)cc32)c1.
What is the InChIKey of 3-[1-[(3-methoxyphenyl)methyl]-2-oxo-5H-4,1-benzoxazepin-8-yl]benzamide?
The InChIKey is MCFGHBVOCXZHKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O4/c1-29-21-7-2-4-16(10-21)13-26-22-12-18(8-9-20(22)14-30-15-23(26)27)17-5-3-6-19(11-17)24(25)28/h2-12H,13-15H2,1H3,(H2,25,28).
What are the key properties of 3-[1-[(3-methoxyphenyl)methyl]-2-oxo-5H-4,1-benzoxazepin-8-yl]benzamide?
3-[1-[(3-methoxyphenyl)methyl]-2-oxo-5H-4,1-benzoxazepin-8-yl]benzamide has a molecular weight of 402.45 g/mol, XLogP of 3.52, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(3-methoxyphenyl)methyl]-2-oxo-5H-4,1-benzoxazepin-8-yl]benzamide is sourced from PubChem (CID 71447950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).