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

C20H22FN3O3 — CID 30378423

IUPAC1-(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)-3-(4-fluorophenyl)urea
SMILESCCN1C(=O)C(C)(C)COc2ccc(NC(=O)Nc3ccc(F)cc3)cc21
InChIInChI=1S/C20H22FN3O3/c1-4-24-16-11-15(9-10-17(16)27-12-20(2,3)18(24)25)23-19(26)22-14-7-5-13(21)6-8-14/h5-11H,4,12H2,1-3H3,(H2,22,23,26)
InChIKeyKQMGHDKZXPAQCP-UHFFFAOYSA-N
MW371.41 g/mol
LogP4.24
Rot. Bonds3

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

1-(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)-3-(4-fluorophenyl)urea (PubChem CID 30378423) has the molecular formula C20H22FN3O3 and a molecular weight of 371.41 g/mol. Its IUPAC name is 1-(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)-3-(4-fluorophenyl)urea.

Molecular Properties

Compound Name1-(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)-3-(4-fluorophenyl)urea
PubChem CID30378423
Molecular FormulaC20H22FN3O3
Molecular Weight371.41 g/mol
Exact Mass371.16
IUPAC Name1-(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)-3-(4-fluorophenyl)urea
SMILESCCN1C(=O)C(C)(C)COc2ccc(NC(=O)Nc3ccc(F)cc3)cc21
InChIInChI=1S/C20H22FN3O3/c1-4-24-16-11-15(9-10-17(16)27-12-20(2,3)18(24)25)23-19(26)22-14-7-5-13(21)6-8-14/h5-11H,4,12H2,1-3H3,(H2,22,23,26)
InChIKeyKQMGHDKZXPAQCP-UHFFFAOYSA-N
XLogP4.24
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.41
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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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-(3,5-dimethoxyphenyl)-3-(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)urea
CID 30378505
1-(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-8-yl)-3-(4-methylphenyl)urea
CID 30377382
1-(2,4-dimethoxyphenyl)-3-(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)urea
CID 30378549
1-(5-chloro-2-methoxyphenyl)-3-(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)urea
CID 30378476
1-[3,3-dimethyl-5-(3-methylbutyl)-4-oxo-2H-1,5-benzoxazepin-7-yl]-3-[(4-fluorophenyl)methyl]urea
CID 30379191
4-chloro-N-(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)benzamide
CID 40887320
1-(3,4-dichlorophenyl)-3-(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-8-yl)urea
CID 30377307
1-(4-chlorophenyl)-3-(3,3-dimethyl-4-oxo-5-prop-2-enyl-2H-1,5-benzoxazepin-7-yl)urea
CID 30378582
N-(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)-2-(2-methoxyphenoxy)acetamide
CID 40887410
3-cyclopentyl-N-(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)propanamide
CID 40887313
2-(4-fluorophenyl)-N-(3,3,5-trimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)acetamide
CID 40887250

Frequently Asked Questions

What is the IUPAC name of 1-(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)-3-(4-fluorophenyl)urea?
The IUPAC name of 1-(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)-3-(4-fluorophenyl)urea (CID 30378423) is 1-(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)-3-(4-fluorophenyl)urea.
What is the SMILES notation for 1-(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)-3-(4-fluorophenyl)urea?
The canonical SMILES for 1-(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)-3-(4-fluorophenyl)urea is CCN1C(=O)C(C)(C)COc2ccc(NC(=O)Nc3ccc(F)cc3)cc21.
What is the InChIKey of 1-(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)-3-(4-fluorophenyl)urea?
The InChIKey is KQMGHDKZXPAQCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN3O3/c1-4-24-16-11-15(9-10-17(16)27-12-20(2,3)18(24)25)23-19(26)22-14-7-5-13(21)6-8-14/h5-11H,4,12H2,1-3H3,(H2,22,23,26).
What are the key properties of 1-(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)-3-(4-fluorophenyl)urea?
1-(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)-3-(4-fluorophenyl)urea has a molecular weight of 371.41 g/mol, XLogP of 4.24, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)-3-(4-fluorophenyl)urea is sourced from PubChem (CID 30378423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).