N-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-8-yl)-2-(4-methoxyphenyl)acetamide

C20H22N2O4 — CID 40887031

IUPACN-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-8-yl)-2-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(CC(=O)Nc2ccc3c(c2)OCC(C)(C)C(=O)N3)cc1
InChIInChI=1S/C20H22N2O4/c1-20(2)12-26-17-11-14(6-9-16(17)22-19(20)24)21-18(23)10-13-4-7-15(25-3)8-5-13/h4-9,11H,10,12H2,1-3H3,(H,21,23)(H,22,24)
InChIKeyAYKKUIJBEOESDS-UHFFFAOYSA-N
MW354.41 g/mol
LogP3.23
Rot. Bonds4

About N-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-8-yl)-2-(4-methoxyphenyl)acetamide

N-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-8-yl)-2-(4-methoxyphenyl)acetamide (PubChem CID 40887031) has the molecular formula C20H22N2O4 and a molecular weight of 354.41 g/mol. Its IUPAC name is N-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-8-yl)-2-(4-methoxyphenyl)acetamide.

Molecular Properties

Compound NameN-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-8-yl)-2-(4-methoxyphenyl)acetamide
PubChem CID40887031
Molecular FormulaC20H22N2O4
Molecular Weight354.41 g/mol
Exact Mass354.16
IUPAC NameN-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-8-yl)-2-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(CC(=O)Nc2ccc3c(c2)OCC(C)(C)C(=O)N3)cc1
InChIInChI=1S/C20H22N2O4/c1-20(2)12-26-17-11-14(6-9-16(17)22-19(20)24)21-18(23)10-13-4-7-15(25-3)8-5-13/h4-9,11H,10,12H2,1-3H3,(H,21,23)(H,22,24)
InChIKeyAYKKUIJBEOESDS-UHFFFAOYSA-N
XLogP3.23
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-8-yl)-2-(4-methoxyphenyl)acetamide with MolForge

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Related Compounds

N-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-8-yl)-2-methoxyacetamide
CID 40887102
N-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-8-yl)-4-ethoxybenzamide
CID 40887100
N-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-8-yl)-2-pyrazol-1-ylacetamide
CID 136557619
N-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-8-yl)-2-(3,5-dimethylpyrazol-1-yl)acetamide
CID 136557618
1-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-8-yl)-3-(3-methylphenyl)urea
CID 30377083
N-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-7-yl)-2-ethoxyacetamide
CID 16820497
3-chloro-N-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-8-yl)benzamide
CID 40887098
N-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-8-yl)ethanesulfonamide
CID 40957304
2-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-N-(3-oxo-4H-1,4-benzoxazin-7-yl)acetamide
CID 46911637
ethyl N-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-7-yl)carbamate
CID 40887756
N-(1,1-dimethylinden-5-yl)-2-(4-methoxyphenyl)acetamide
CID 59921176
7-[(4-methoxyphenyl)methylamino]-4H-1,4-benzoxazin-3-one
CID 24886438

Frequently Asked Questions

What is the IUPAC name of N-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-8-yl)-2-(4-methoxyphenyl)acetamide?
The IUPAC name of N-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-8-yl)-2-(4-methoxyphenyl)acetamide (CID 40887031) is N-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-8-yl)-2-(4-methoxyphenyl)acetamide.
What is the SMILES notation for N-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-8-yl)-2-(4-methoxyphenyl)acetamide?
The canonical SMILES for N-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-8-yl)-2-(4-methoxyphenyl)acetamide is COc1ccc(CC(=O)Nc2ccc3c(c2)OCC(C)(C)C(=O)N3)cc1.
What is the InChIKey of N-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-8-yl)-2-(4-methoxyphenyl)acetamide?
The InChIKey is AYKKUIJBEOESDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O4/c1-20(2)12-26-17-11-14(6-9-16(17)22-19(20)24)21-18(23)10-13-4-7-15(25-3)8-5-13/h4-9,11H,10,12H2,1-3H3,(H,21,23)(H,22,24).
What are the key properties of N-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-8-yl)-2-(4-methoxyphenyl)acetamide?
N-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-8-yl)-2-(4-methoxyphenyl)acetamide has a molecular weight of 354.41 g/mol, XLogP of 3.23, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-8-yl)-2-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 40887031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).