1-benzyl-3-(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)urea

C17H17N3O3 — CID 110774636

IUPAC1-benzyl-3-(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)urea
SMILESO=C1CCOc2ccc(NC(=O)NCc3ccccc3)cc2N1
InChIInChI=1S/C17H17N3O3/c21-16-8-9-23-15-7-6-13(10-14(15)20-16)19-17(22)18-11-12-4-2-1-3-5-12/h1-7,10H,8-9,11H2,(H,20,21)(H2,18,19,22)
InChIKeyZZFQJXSZICRKIM-UHFFFAOYSA-N
MW311.34 g/mol
LogP2.73
Rot. Bonds3

About 1-benzyl-3-(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)urea

1-benzyl-3-(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)urea (PubChem CID 110774636) has the molecular formula C17H17N3O3 and a molecular weight of 311.34 g/mol. Its IUPAC name is 1-benzyl-3-(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)urea.

Molecular Properties

Compound Name1-benzyl-3-(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)urea
PubChem CID110774636
Molecular FormulaC17H17N3O3
Molecular Weight311.34 g/mol
Exact Mass311.13
IUPAC Name1-benzyl-3-(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)urea
SMILESO=C1CCOc2ccc(NC(=O)NCc3ccccc3)cc2N1
InChIInChI=1S/C17H17N3O3/c21-16-8-9-23-15-7-6-13(10-14(15)20-16)19-17(22)18-11-12-4-2-1-3-5-12/h1-7,10H,8-9,11H2,(H,20,21)(H2,18,19,22)
InChIKeyZZFQJXSZICRKIM-UHFFFAOYSA-N
XLogP2.73
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 52.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-benzyl-2-(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)acetamide
CID 110770722
(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)urea
CID 82494236
N-[(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)methyl]-3-phenylpropanamide
CID 110783785
4-oxo-4-[(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)amino]butanoic acid
CID 98034722
2-(3-chlorophenyl)-N-(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)acetamide
CID 110778303
1-cyclohexyl-3-(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)urea
CID 110774632
N-[(4-fluorophenyl)methyl]-2-(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)acetamide
CID 110770729
1-[(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)methyl]-3-propan-2-ylurea
CID 110775255
methyl 4-oxo-4-[(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)amino]butanoate
CID 110778236
3-(4-methylphenyl)-N-(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)propanamide
CID 110778291
5-oxo-N-(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)pyrrolidine-2-carboxamide
CID 110793048
3-chloro-N-(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)benzamide
CID 110778268

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)urea?
The IUPAC name of 1-benzyl-3-(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)urea (CID 110774636) is 1-benzyl-3-(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)urea.
What is the SMILES notation for 1-benzyl-3-(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)urea?
The canonical SMILES for 1-benzyl-3-(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)urea is O=C1CCOc2ccc(NC(=O)NCc3ccccc3)cc2N1.
What is the InChIKey of 1-benzyl-3-(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)urea?
The InChIKey is ZZFQJXSZICRKIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O3/c21-16-8-9-23-15-7-6-13(10-14(15)20-16)19-17(22)18-11-12-4-2-1-3-5-12/h1-7,10H,8-9,11H2,(H,20,21)(H2,18,19,22).
What are the key properties of 1-benzyl-3-(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)urea?
1-benzyl-3-(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)urea has a molecular weight of 311.34 g/mol, XLogP of 2.73, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)urea is sourced from PubChem (CID 110774636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).