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

C21H22ClN3O3 — CID 30378582

IUPAC1-(4-chlorophenyl)-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)Nc3ccc(Cl)cc3)cc21
InChIInChI=1S/C21H22ClN3O3/c1-4-11-25-17-12-16(9-10-18(17)28-13-21(2,3)19(25)26)24-20(27)23-15-7-5-14(22)6-8-15/h4-10,12H,1,11,13H2,2-3H3,(H2,23,24,27)
InChIKeyDIZLUWSCEUIKHV-UHFFFAOYSA-N
MW399.88 g/mol
LogP4.92
Rot. Bonds4

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

1-(4-chlorophenyl)-3-(3,3-dimethyl-4-oxo-5-prop-2-enyl-2H-1,5-benzoxazepin-7-yl)urea (PubChem CID 30378582) has the molecular formula C21H22ClN3O3 and a molecular weight of 399.88 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-(3,3-dimethyl-4-oxo-5-prop-2-enyl-2H-1,5-benzoxazepin-7-yl)urea.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-(3,3-dimethyl-4-oxo-5-prop-2-enyl-2H-1,5-benzoxazepin-7-yl)urea
PubChem CID30378582
Molecular FormulaC21H22ClN3O3
Molecular Weight399.88 g/mol
Exact Mass399.13
IUPAC Name1-(4-chlorophenyl)-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)Nc3ccc(Cl)cc3)cc21
InChIInChI=1S/C21H22ClN3O3/c1-4-11-25-17-12-16(9-10-18(17)28-13-21(2,3)19(25)26)24-20(27)23-15-7-5-14(22)6-8-15/h4-10,12H,1,11,13H2,2-3H3,(H2,23,24,27)
InChIKeyDIZLUWSCEUIKHV-UHFFFAOYSA-N
XLogP4.92
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.88
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(3,3-dimethyl-4-oxo-5-prop-2-enyl-2H-1,5-benzoxazepin-7-yl)-3-(4-fluorophenyl)urea
CID 30378587
1-benzyl-3-(3,3-dimethyl-4-oxo-5-prop-2-enyl-2H-1,5-benzoxazepin-7-yl)urea
CID 30378635
5-chloro-N-(3,3-dimethyl-4-oxo-5-prop-2-enyl-2H-1,5-benzoxazepin-7-yl)-2-methoxybenzamide
CID 40887452
1-(3,3-dimethyl-4-oxo-5-prop-2-enyl-2H-1,5-benzoxazepin-8-yl)-3-(4-methylphenyl)urea
CID 30377529
2-chloro-N-(3,3-dimethyl-4-oxo-5-prop-2-enyl-2H-1,5-benzoxazepin-7-yl)-6-fluorobenzamide
CID 40887459
N-(3,3-dimethyl-4-oxo-5-prop-2-enyl-2H-1,5-benzoxazepin-7-yl)-2,6-dimethoxybenzamide
CID 40887439
2-chloro-N-(3,3-dimethyl-4-oxo-5-prop-2-enyl-2H-1,5-benzoxazepin-7-yl)-5-nitrobenzamide
CID 40887445
N-(3,3-dimethyl-4-oxo-5-prop-2-enyl-2H-1,5-benzoxazepin-7-yl)-3,4-dimethoxybenzamide
CID 40887498
1-(5-chloro-2-methoxyphenyl)-3-(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)urea
CID 30378476
4-chloro-N-(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)benzamide
CID 40887320
1-(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)-3-(4-fluorophenyl)urea
CID 30378423
N-[4-[(3,3-dimethyl-4-oxo-5-prop-2-enyl-2H-1,5-benzoxazepin-7-yl)sulfamoyl]-3-methylphenyl]acetamide
CID 40958233

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-(3,3-dimethyl-4-oxo-5-prop-2-enyl-2H-1,5-benzoxazepin-7-yl)urea?
The IUPAC name of 1-(4-chlorophenyl)-3-(3,3-dimethyl-4-oxo-5-prop-2-enyl-2H-1,5-benzoxazepin-7-yl)urea (CID 30378582) is 1-(4-chlorophenyl)-3-(3,3-dimethyl-4-oxo-5-prop-2-enyl-2H-1,5-benzoxazepin-7-yl)urea.
What is the SMILES notation for 1-(4-chlorophenyl)-3-(3,3-dimethyl-4-oxo-5-prop-2-enyl-2H-1,5-benzoxazepin-7-yl)urea?
The canonical SMILES for 1-(4-chlorophenyl)-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)Nc3ccc(Cl)cc3)cc21.
What is the InChIKey of 1-(4-chlorophenyl)-3-(3,3-dimethyl-4-oxo-5-prop-2-enyl-2H-1,5-benzoxazepin-7-yl)urea?
The InChIKey is DIZLUWSCEUIKHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O3/c1-4-11-25-17-12-16(9-10-18(17)28-13-21(2,3)19(25)26)24-20(27)23-15-7-5-14(22)6-8-15/h4-10,12H,1,11,13H2,2-3H3,(H2,23,24,27).
What are the key properties of 1-(4-chlorophenyl)-3-(3,3-dimethyl-4-oxo-5-prop-2-enyl-2H-1,5-benzoxazepin-7-yl)urea?
1-(4-chlorophenyl)-3-(3,3-dimethyl-4-oxo-5-prop-2-enyl-2H-1,5-benzoxazepin-7-yl)urea has a molecular weight of 399.88 g/mol, XLogP of 4.92, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-(3,3-dimethyl-4-oxo-5-prop-2-enyl-2H-1,5-benzoxazepin-7-yl)urea is sourced from PubChem (CID 30378582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).