3-(4-methylphenyl)-N-(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)propanamide

C19H20N2O3 — CID 110778291

IUPAC3-(4-methylphenyl)-N-(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)propanamide
SMILESCc1ccc(CCC(=O)Nc2ccc3c(c2)NC(=O)CCO3)cc1
InChIInChI=1S/C19H20N2O3/c1-13-2-4-14(5-3-13)6-9-18(22)20-15-7-8-17-16(12-15)21-19(23)10-11-24-17/h2-5,7-8,12H,6,9-11H2,1H3,(H,20,22)(H,21,23)
InChIKeyJHMCSQCYPGZUFE-UHFFFAOYSA-N
MW324.38 g/mol
LogP3.29
Rot. Bonds4

About 3-(4-methylphenyl)-N-(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)propanamide

3-(4-methylphenyl)-N-(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)propanamide (PubChem CID 110778291) has the molecular formula C19H20N2O3 and a molecular weight of 324.38 g/mol. Its IUPAC name is 3-(4-methylphenyl)-N-(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)propanamide.

Molecular Properties

Compound Name3-(4-methylphenyl)-N-(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)propanamide
PubChem CID110778291
Molecular FormulaC19H20N2O3
Molecular Weight324.38 g/mol
Exact Mass324.15
IUPAC Name3-(4-methylphenyl)-N-(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)propanamide
SMILESCc1ccc(CCC(=O)Nc2ccc3c(c2)NC(=O)CCO3)cc1
InChIInChI=1S/C19H20N2O3/c1-13-2-4-14(5-3-13)6-9-18(22)20-15-7-8-17-16(12-15)21-19(23)10-11-24-17/h2-5,7-8,12H,6,9-11H2,1H3,(H,20,22)(H,21,23)
InChIKeyJHMCSQCYPGZUFE-UHFFFAOYSA-N
XLogP3.29
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-oxo-4-[(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)amino]butanoic acid
CID 98034722
methyl 4-oxo-4-[(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)amino]butanoate
CID 110778236
(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)urea
CID 82494236
N-(4-acetylphenyl)-2-(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)acetamide
CID 110770796
N-[(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)methyl]-3-phenylpropanamide
CID 110783785
2-(3-chlorophenyl)-N-(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)acetamide
CID 110778303
N-(4-ethoxyphenyl)-2-(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)acetamide
CID 110770791
1-benzyl-3-(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)urea
CID 110774636
N-(4-tert-butylphenyl)-3-(3-oxo-4H-1,4-benzoxazin-6-yl)propanamide
CID 110390284
N,3-bis(4-methylphenyl)propanamide
CID 19220434
4-oxo-N-(3-oxo-4H-1,4-benzoxazin-6-yl)pentanamide
CID 60637259
N-[2-(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)ethyl]propanamide
CID 110790118

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylphenyl)-N-(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)propanamide?
The IUPAC name of 3-(4-methylphenyl)-N-(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)propanamide (CID 110778291) is 3-(4-methylphenyl)-N-(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)propanamide.
What is the SMILES notation for 3-(4-methylphenyl)-N-(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)propanamide?
The canonical SMILES for 3-(4-methylphenyl)-N-(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)propanamide is Cc1ccc(CCC(=O)Nc2ccc3c(c2)NC(=O)CCO3)cc1.
What is the InChIKey of 3-(4-methylphenyl)-N-(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)propanamide?
The InChIKey is JHMCSQCYPGZUFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O3/c1-13-2-4-14(5-3-13)6-9-18(22)20-15-7-8-17-16(12-15)21-19(23)10-11-24-17/h2-5,7-8,12H,6,9-11H2,1H3,(H,20,22)(H,21,23).
What are the key properties of 3-(4-methylphenyl)-N-(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)propanamide?
3-(4-methylphenyl)-N-(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)propanamide has a molecular weight of 324.38 g/mol, XLogP of 3.29, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenyl)-N-(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)propanamide is sourced from PubChem (CID 110778291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).