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

C21H22FN3O3 — CID 30378587

IUPAC1-(3,3-dimethyl-4-oxo-5-prop-2-enyl-2H-1,5-benzoxazepin-7-yl)-3-(4-fluorophenyl)urea
SMILESC=CCN1C(=O)C(C)(C)COc2ccc(NC(=O)Nc3ccc(F)cc3)cc21
InChIInChI=1S/C21H22FN3O3/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)
InChIKeyNYDOMAKERJXXDV-UHFFFAOYSA-N
MW383.42 g/mol
LogP4.41
Rot. Bonds4

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

1-(3,3-dimethyl-4-oxo-5-prop-2-enyl-2H-1,5-benzoxazepin-7-yl)-3-(4-fluorophenyl)urea (PubChem CID 30378587) has the molecular formula C21H22FN3O3 and a molecular weight of 383.42 g/mol. Its IUPAC name is 1-(3,3-dimethyl-4-oxo-5-prop-2-enyl-2H-1,5-benzoxazepin-7-yl)-3-(4-fluorophenyl)urea.

Molecular Properties

Compound Name1-(3,3-dimethyl-4-oxo-5-prop-2-enyl-2H-1,5-benzoxazepin-7-yl)-3-(4-fluorophenyl)urea
PubChem CID30378587
Molecular FormulaC21H22FN3O3
Molecular Weight383.42 g/mol
Exact Mass383.16
IUPAC Name1-(3,3-dimethyl-4-oxo-5-prop-2-enyl-2H-1,5-benzoxazepin-7-yl)-3-(4-fluorophenyl)urea
SMILESC=CCN1C(=O)C(C)(C)COc2ccc(NC(=O)Nc3ccc(F)cc3)cc21
InChIInChI=1S/C21H22FN3O3/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)
InChIKeyNYDOMAKERJXXDV-UHFFFAOYSA-N
XLogP4.41
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.42
LogP ≤ 54.41
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-(3,3-dimethyl-4-oxo-5-prop-2-enyl-2H-1,5-benzoxazepin-7-yl)-3-(4-fluorophenyl)urea?
The IUPAC name of 1-(3,3-dimethyl-4-oxo-5-prop-2-enyl-2H-1,5-benzoxazepin-7-yl)-3-(4-fluorophenyl)urea (CID 30378587) is 1-(3,3-dimethyl-4-oxo-5-prop-2-enyl-2H-1,5-benzoxazepin-7-yl)-3-(4-fluorophenyl)urea.
What is the SMILES notation for 1-(3,3-dimethyl-4-oxo-5-prop-2-enyl-2H-1,5-benzoxazepin-7-yl)-3-(4-fluorophenyl)urea?
The canonical SMILES for 1-(3,3-dimethyl-4-oxo-5-prop-2-enyl-2H-1,5-benzoxazepin-7-yl)-3-(4-fluorophenyl)urea is C=CCN1C(=O)C(C)(C)COc2ccc(NC(=O)Nc3ccc(F)cc3)cc21.
What is the InChIKey of 1-(3,3-dimethyl-4-oxo-5-prop-2-enyl-2H-1,5-benzoxazepin-7-yl)-3-(4-fluorophenyl)urea?
The InChIKey is NYDOMAKERJXXDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3O3/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-(3,3-dimethyl-4-oxo-5-prop-2-enyl-2H-1,5-benzoxazepin-7-yl)-3-(4-fluorophenyl)urea?
1-(3,3-dimethyl-4-oxo-5-prop-2-enyl-2H-1,5-benzoxazepin-7-yl)-3-(4-fluorophenyl)urea has a molecular weight of 383.42 g/mol, XLogP of 4.41, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-dimethyl-4-oxo-5-prop-2-enyl-2H-1,5-benzoxazepin-7-yl)-3-(4-fluorophenyl)urea is sourced from PubChem (CID 30378587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).