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

C18H17ClN2O3 — CID 50834180

IUPACN-(4-chloro-2-methylphenyl)-2-(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl)acetamide
SMILESCc1cc(Cl)ccc1NC(=O)CC1COc2ccccc2NC1=O
InChIInChI=1S/C18H17ClN2O3/c1-11-8-13(19)6-7-14(11)20-17(22)9-12-10-24-16-5-3-2-4-15(16)21-18(12)23/h2-8,12H,9-10H2,1H3,(H,20,22)(H,21,23)
InChIKeyGWRZKHJWCCPBRB-UHFFFAOYSA-N
MW344.80 g/mol
LogP3.62
Rot. Bonds3

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

N-(4-chloro-2-methylphenyl)-2-(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl)acetamide (PubChem CID 50834180) has the molecular formula C18H17ClN2O3 and a molecular weight of 344.80 g/mol. Its IUPAC name is N-(4-chloro-2-methylphenyl)-2-(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl)acetamide.

Molecular Properties

Compound NameN-(4-chloro-2-methylphenyl)-2-(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl)acetamide
PubChem CID50834180
Molecular FormulaC18H17ClN2O3
Molecular Weight344.80 g/mol
Exact Mass344.09
IUPAC NameN-(4-chloro-2-methylphenyl)-2-(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl)acetamide
SMILESCc1cc(Cl)ccc1NC(=O)CC1COc2ccccc2NC1=O
InChIInChI=1S/C18H17ClN2O3/c1-11-8-13(19)6-7-14(11)20-17(22)9-12-10-24-16-5-3-2-4-15(16)21-18(12)23/h2-8,12H,9-10H2,1H3,(H,20,22)(H,21,23)
InChIKeyGWRZKHJWCCPBRB-UHFFFAOYSA-N
XLogP3.62
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.80
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-2-methylphenyl)-2-(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl)acetamide?
The IUPAC name of N-(4-chloro-2-methylphenyl)-2-(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl)acetamide (CID 50834180) is N-(4-chloro-2-methylphenyl)-2-(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl)acetamide.
What is the SMILES notation for N-(4-chloro-2-methylphenyl)-2-(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl)acetamide?
The canonical SMILES for N-(4-chloro-2-methylphenyl)-2-(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl)acetamide is Cc1cc(Cl)ccc1NC(=O)CC1COc2ccccc2NC1=O.
What is the InChIKey of N-(4-chloro-2-methylphenyl)-2-(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl)acetamide?
The InChIKey is GWRZKHJWCCPBRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN2O3/c1-11-8-13(19)6-7-14(11)20-17(22)9-12-10-24-16-5-3-2-4-15(16)21-18(12)23/h2-8,12H,9-10H2,1H3,(H,20,22)(H,21,23).
What are the key properties of N-(4-chloro-2-methylphenyl)-2-(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl)acetamide?
N-(4-chloro-2-methylphenyl)-2-(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl)acetamide has a molecular weight of 344.80 g/mol, XLogP of 3.62, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-2-methylphenyl)-2-(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl)acetamide is sourced from PubChem (CID 50834180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).