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

C22H25N3O3 — CID 30378635

IUPAC1-benzyl-3-(3,3-dimethyl-4-oxo-5-prop-2-enyl-2H-1,5-benzoxazepin-7-yl)urea
SMILESC=CCN1C(=O)C(C)(C)COc2ccc(NC(=O)NCc3ccccc3)cc21
InChIInChI=1S/C22H25N3O3/c1-4-12-25-18-13-17(10-11-19(18)28-15-22(2,3)20(25)26)24-21(27)23-14-16-8-6-5-7-9-16/h4-11,13H,1,12,14-15H2,2-3H3,(H2,23,24,27)
InChIKeyOCEIXEVPXKXHNF-UHFFFAOYSA-N
MW379.46 g/mol
LogP3.95
Rot. Bonds5

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

1-benzyl-3-(3,3-dimethyl-4-oxo-5-prop-2-enyl-2H-1,5-benzoxazepin-7-yl)urea (PubChem CID 30378635) has the molecular formula C22H25N3O3 and a molecular weight of 379.46 g/mol. Its IUPAC name is 1-benzyl-3-(3,3-dimethyl-4-oxo-5-prop-2-enyl-2H-1,5-benzoxazepin-7-yl)urea.

Molecular Properties

Compound Name1-benzyl-3-(3,3-dimethyl-4-oxo-5-prop-2-enyl-2H-1,5-benzoxazepin-7-yl)urea
PubChem CID30378635
Molecular FormulaC22H25N3O3
Molecular Weight379.46 g/mol
Exact Mass379.19
IUPAC Name1-benzyl-3-(3,3-dimethyl-4-oxo-5-prop-2-enyl-2H-1,5-benzoxazepin-7-yl)urea
SMILESC=CCN1C(=O)C(C)(C)COc2ccc(NC(=O)NCc3ccccc3)cc21
InChIInChI=1S/C22H25N3O3/c1-4-12-25-18-13-17(10-11-19(18)28-15-22(2,3)20(25)26)24-21(27)23-14-16-8-6-5-7-9-16/h4-11,13H,1,12,14-15H2,2-3H3,(H2,23,24,27)
InChIKeyOCEIXEVPXKXHNF-UHFFFAOYSA-N
XLogP3.95
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(3,3-dimethyl-4-oxo-5-prop-2-enyl-2H-1,5-benzoxazepin-7-yl)urea?
The IUPAC name of 1-benzyl-3-(3,3-dimethyl-4-oxo-5-prop-2-enyl-2H-1,5-benzoxazepin-7-yl)urea (CID 30378635) is 1-benzyl-3-(3,3-dimethyl-4-oxo-5-prop-2-enyl-2H-1,5-benzoxazepin-7-yl)urea.
What is the SMILES notation for 1-benzyl-3-(3,3-dimethyl-4-oxo-5-prop-2-enyl-2H-1,5-benzoxazepin-7-yl)urea?
The canonical SMILES for 1-benzyl-3-(3,3-dimethyl-4-oxo-5-prop-2-enyl-2H-1,5-benzoxazepin-7-yl)urea is C=CCN1C(=O)C(C)(C)COc2ccc(NC(=O)NCc3ccccc3)cc21.
What is the InChIKey of 1-benzyl-3-(3,3-dimethyl-4-oxo-5-prop-2-enyl-2H-1,5-benzoxazepin-7-yl)urea?
The InChIKey is OCEIXEVPXKXHNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O3/c1-4-12-25-18-13-17(10-11-19(18)28-15-22(2,3)20(25)26)24-21(27)23-14-16-8-6-5-7-9-16/h4-11,13H,1,12,14-15H2,2-3H3,(H2,23,24,27).
What are the key properties of 1-benzyl-3-(3,3-dimethyl-4-oxo-5-prop-2-enyl-2H-1,5-benzoxazepin-7-yl)urea?
1-benzyl-3-(3,3-dimethyl-4-oxo-5-prop-2-enyl-2H-1,5-benzoxazepin-7-yl)urea has a molecular weight of 379.46 g/mol, XLogP of 3.95, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(3,3-dimethyl-4-oxo-5-prop-2-enyl-2H-1,5-benzoxazepin-7-yl)urea is sourced from PubChem (CID 30378635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).