2-(4-chlorophenyl)-N-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-7-yl)acetamide

C19H19ClN2O3 — CID 16820489

IUPAC2-(4-chlorophenyl)-N-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-7-yl)acetamide
SMILESCC1(C)COc2ccc(NC(=O)Cc3ccc(Cl)cc3)cc2NC1=O
InChIInChI=1S/C19H19ClN2O3/c1-19(2)11-25-16-8-7-14(10-15(16)22-18(19)24)21-17(23)9-12-3-5-13(20)6-4-12/h3-8,10H,9,11H2,1-2H3,(H,21,23)(H,22,24)
InChIKeyXYVAAMKGPFWOPV-UHFFFAOYSA-N
MW358.83 g/mol
LogP3.88
Rot. Bonds3

About 2-(4-chlorophenyl)-N-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-7-yl)acetamide

2-(4-chlorophenyl)-N-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-7-yl)acetamide (PubChem CID 16820489) has the molecular formula C19H19ClN2O3 and a molecular weight of 358.83 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-N-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-7-yl)acetamide.

Molecular Properties

Compound Name2-(4-chlorophenyl)-N-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-7-yl)acetamide
PubChem CID16820489
Molecular FormulaC19H19ClN2O3
Molecular Weight358.83 g/mol
Exact Mass358.11
IUPAC Name2-(4-chlorophenyl)-N-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-7-yl)acetamide
SMILESCC1(C)COc2ccc(NC(=O)Cc3ccc(Cl)cc3)cc2NC1=O
InChIInChI=1S/C19H19ClN2O3/c1-19(2)11-25-16-8-7-14(10-15(16)22-18(19)24)21-17(23)9-12-3-5-13(20)6-4-12/h3-8,10H,9,11H2,1-2H3,(H,21,23)(H,22,24)
InChIKeyXYVAAMKGPFWOPV-UHFFFAOYSA-N
XLogP3.88
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 ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-N-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-7-yl)acetamide?
The IUPAC name of 2-(4-chlorophenyl)-N-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-7-yl)acetamide (CID 16820489) is 2-(4-chlorophenyl)-N-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-7-yl)acetamide.
What is the SMILES notation for 2-(4-chlorophenyl)-N-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-7-yl)acetamide?
The canonical SMILES for 2-(4-chlorophenyl)-N-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-7-yl)acetamide is CC1(C)COc2ccc(NC(=O)Cc3ccc(Cl)cc3)cc2NC1=O.
What is the InChIKey of 2-(4-chlorophenyl)-N-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-7-yl)acetamide?
The InChIKey is XYVAAMKGPFWOPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN2O3/c1-19(2)11-25-16-8-7-14(10-15(16)22-18(19)24)21-17(23)9-12-3-5-13(20)6-4-12/h3-8,10H,9,11H2,1-2H3,(H,21,23)(H,22,24).
What are the key properties of 2-(4-chlorophenyl)-N-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-7-yl)acetamide?
2-(4-chlorophenyl)-N-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-7-yl)acetamide has a molecular weight of 358.83 g/mol, XLogP of 3.88, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-N-(3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzoxazepin-7-yl)acetamide is sourced from PubChem (CID 16820489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).