2-(7-chloro-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl)-N-(3,4-dimethylphenyl)acetamide

C19H19ClN2O3 — CID 50806706

IUPAC2-(7-chloro-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl)-N-(3,4-dimethylphenyl)acetamide
SMILESCc1ccc(NC(=O)CC2COc3ccc(Cl)cc3NC2=O)cc1C
InChIInChI=1S/C19H19ClN2O3/c1-11-3-5-15(7-12(11)2)21-18(23)8-13-10-25-17-6-4-14(20)9-16(17)22-19(13)24/h3-7,9,13H,8,10H2,1-2H3,(H,21,23)(H,22,24)
InChIKeyDGWKJBYPJBEBAQ-UHFFFAOYSA-N
MW358.83 g/mol
LogP3.93
Rot. Bonds3

About 2-(7-chloro-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl)-N-(3,4-dimethylphenyl)acetamide

2-(7-chloro-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl)-N-(3,4-dimethylphenyl)acetamide (PubChem CID 50806706) has the molecular formula C19H19ClN2O3 and a molecular weight of 358.83 g/mol. Its IUPAC name is 2-(7-chloro-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl)-N-(3,4-dimethylphenyl)acetamide.

Molecular Properties

Compound Name2-(7-chloro-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl)-N-(3,4-dimethylphenyl)acetamide
PubChem CID50806706
Molecular FormulaC19H19ClN2O3
Molecular Weight358.83 g/mol
Exact Mass358.11
IUPAC Name2-(7-chloro-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl)-N-(3,4-dimethylphenyl)acetamide
SMILESCc1ccc(NC(=O)CC2COc3ccc(Cl)cc3NC2=O)cc1C
InChIInChI=1S/C19H19ClN2O3/c1-11-3-5-15(7-12(11)2)21-18(23)8-13-10-25-17-6-4-14(20)9-16(17)22-19(13)24/h3-7,9,13H,8,10H2,1-2H3,(H,21,23)(H,22,24)
InChIKeyDGWKJBYPJBEBAQ-UHFFFAOYSA-N
XLogP3.93
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.83
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(3,4-dimethylphenyl)-2-[(2S)-6-methyl-3-oxo-4H-1,4-benzoxazin-2-yl]acetamide
CID 51427064
3-[2-(azepan-1-yl)-2-oxoethyl]-7-chloro-3,5-dihydro-2H-1,5-benzoxazepin-4-one
CID 163338566
N-(3-methylsulfanylphenyl)-2-(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl)acetamide
CID 50833895
7-chloro-3-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-3,5-dihydro-2H-1,5-benzoxazepin-4-one
CID 163338890
2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)-N-(3,4-dimethylphenyl)acetamide
CID 23409557
N-(3,4-dimethylphenyl)-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide
CID 700800
N-(furan-2-ylmethyl)-2-(7-methyl-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl)acetamide
CID 163338735
N-(3,4-dichlorophenyl)-2-[(2R)-6,7-dimethyl-3-oxo-2,4-dihydro-1H-quinoxalin-2-yl]acetamide
CID 2242008
N-(3,4-dichlorophenyl)-2-(6,7-dimethyl-3-oxo-2,4-dihydro-1H-quinoxalin-2-yl)acetamide
CID 2976181
2-[(6R)-2-(4-chlorophenyl)-5-oxo-4,6-dihydroimidazo[1,2-b][1,2,4]triazol-6-yl]-N-(3,4-dimethylphenyl)acetamide
CID 135878642
2-(5-chloro-2-methoxyphenyl)-N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]acetamide
CID 9147824
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(6-methyl-3-oxo-4H-1,4-benzoxazin-2-yl)acetamide
CID 20881714

Frequently Asked Questions

What is the IUPAC name of 2-(7-chloro-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl)-N-(3,4-dimethylphenyl)acetamide?
The IUPAC name of 2-(7-chloro-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl)-N-(3,4-dimethylphenyl)acetamide (CID 50806706) is 2-(7-chloro-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl)-N-(3,4-dimethylphenyl)acetamide.
What is the SMILES notation for 2-(7-chloro-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl)-N-(3,4-dimethylphenyl)acetamide?
The canonical SMILES for 2-(7-chloro-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl)-N-(3,4-dimethylphenyl)acetamide is Cc1ccc(NC(=O)CC2COc3ccc(Cl)cc3NC2=O)cc1C.
What is the InChIKey of 2-(7-chloro-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl)-N-(3,4-dimethylphenyl)acetamide?
The InChIKey is DGWKJBYPJBEBAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN2O3/c1-11-3-5-15(7-12(11)2)21-18(23)8-13-10-25-17-6-4-14(20)9-16(17)22-19(13)24/h3-7,9,13H,8,10H2,1-2H3,(H,21,23)(H,22,24).
What are the key properties of 2-(7-chloro-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl)-N-(3,4-dimethylphenyl)acetamide?
2-(7-chloro-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl)-N-(3,4-dimethylphenyl)acetamide has a molecular weight of 358.83 g/mol, XLogP of 3.93, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-chloro-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl)-N-(3,4-dimethylphenyl)acetamide is sourced from PubChem (CID 50806706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).