1-[(4-fluorophenyl)methyl]-3-(3,3,5-trimethyl-4-oxo-2H-1,5-benzoxazepin-8-yl)urea

C20H22FN3O3 — CID 30377298

IUPAC1-[(4-fluorophenyl)methyl]-3-(3,3,5-trimethyl-4-oxo-2H-1,5-benzoxazepin-8-yl)urea
SMILESCN1C(=O)C(C)(C)COc2cc(NC(=O)NCc3ccc(F)cc3)ccc21
InChIInChI=1S/C20H22FN3O3/c1-20(2)12-27-17-10-15(8-9-16(17)24(3)18(20)25)23-19(26)22-11-13-4-6-14(21)7-5-13/h4-10H,11-12H2,1-3H3,(H2,22,23,26)
InChIKeyOPCKXUCGPVKYPQ-UHFFFAOYSA-N
MW371.41 g/mol
LogP3.53
Rot. Bonds3

About 1-[(4-fluorophenyl)methyl]-3-(3,3,5-trimethyl-4-oxo-2H-1,5-benzoxazepin-8-yl)urea

1-[(4-fluorophenyl)methyl]-3-(3,3,5-trimethyl-4-oxo-2H-1,5-benzoxazepin-8-yl)urea (PubChem CID 30377298) has the molecular formula C20H22FN3O3 and a molecular weight of 371.41 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-3-(3,3,5-trimethyl-4-oxo-2H-1,5-benzoxazepin-8-yl)urea.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methyl]-3-(3,3,5-trimethyl-4-oxo-2H-1,5-benzoxazepin-8-yl)urea
PubChem CID30377298
Molecular FormulaC20H22FN3O3
Molecular Weight371.41 g/mol
Exact Mass371.16
IUPAC Name1-[(4-fluorophenyl)methyl]-3-(3,3,5-trimethyl-4-oxo-2H-1,5-benzoxazepin-8-yl)urea
SMILESCN1C(=O)C(C)(C)COc2cc(NC(=O)NCc3ccc(F)cc3)ccc21
InChIInChI=1S/C20H22FN3O3/c1-20(2)12-27-17-10-15(8-9-16(17)24(3)18(20)25)23-19(26)22-11-13-4-6-14(21)7-5-13/h4-10H,11-12H2,1-3H3,(H2,22,23,26)
InChIKeyOPCKXUCGPVKYPQ-UHFFFAOYSA-N
XLogP3.53
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 ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3,3-dimethyl-5-(3-methylbutyl)-4-oxo-2H-1,5-benzoxazepin-8-yl]-3-[(4-fluorophenyl)methyl]urea
CID 30378074
2-(4-fluorophenyl)-N-(3,3,5-trimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)acetamide
CID 40887250
1-[3,3-dimethyl-5-(3-methylbutyl)-4-oxo-2H-1,5-benzoxazepin-7-yl]-3-[(4-fluorophenyl)methyl]urea
CID 30379191
1-[(4-chlorophenyl)methyl]-3-(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-8-yl)urea
CID 30377346
N-[3,3-dimethyl-5-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-8-yl]-2-(4-fluorophenyl)acetamide
CID 40886968
1-(3-phenylpropyl)-3-(3,3,5-trimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)urea
CID 30378371
1-(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)-3-(4-fluorophenyl)urea
CID 30378423
2,4-difluoro-N-(3,3,5-trimethyl-4-oxo-2H-1,5-benzoxazepin-8-yl)benzenesulfonamide
CID 40956101
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)urea
CID 125439982
1-(3,3-dimethyl-4-oxo-5-prop-2-enyl-2H-1,5-benzoxazepin-7-yl)-3-(4-fluorophenyl)urea
CID 30378587
1-(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-8-yl)-3-(4-methylphenyl)urea
CID 30377382
7-[(4-fluorophenyl)methylamino]-4-methyl-1,4-benzoxazin-3-one
CID 24886668

Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methyl]-3-(3,3,5-trimethyl-4-oxo-2H-1,5-benzoxazepin-8-yl)urea?
The IUPAC name of 1-[(4-fluorophenyl)methyl]-3-(3,3,5-trimethyl-4-oxo-2H-1,5-benzoxazepin-8-yl)urea (CID 30377298) is 1-[(4-fluorophenyl)methyl]-3-(3,3,5-trimethyl-4-oxo-2H-1,5-benzoxazepin-8-yl)urea.
What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-3-(3,3,5-trimethyl-4-oxo-2H-1,5-benzoxazepin-8-yl)urea?
The canonical SMILES for 1-[(4-fluorophenyl)methyl]-3-(3,3,5-trimethyl-4-oxo-2H-1,5-benzoxazepin-8-yl)urea is CN1C(=O)C(C)(C)COc2cc(NC(=O)NCc3ccc(F)cc3)ccc21.
What is the InChIKey of 1-[(4-fluorophenyl)methyl]-3-(3,3,5-trimethyl-4-oxo-2H-1,5-benzoxazepin-8-yl)urea?
The InChIKey is OPCKXUCGPVKYPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN3O3/c1-20(2)12-27-17-10-15(8-9-16(17)24(3)18(20)25)23-19(26)22-11-13-4-6-14(21)7-5-13/h4-10H,11-12H2,1-3H3,(H2,22,23,26).
What are the key properties of 1-[(4-fluorophenyl)methyl]-3-(3,3,5-trimethyl-4-oxo-2H-1,5-benzoxazepin-8-yl)urea?
1-[(4-fluorophenyl)methyl]-3-(3,3,5-trimethyl-4-oxo-2H-1,5-benzoxazepin-8-yl)urea has a molecular weight of 371.41 g/mol, XLogP of 3.53, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methyl]-3-(3,3,5-trimethyl-4-oxo-2H-1,5-benzoxazepin-8-yl)urea is sourced from PubChem (CID 30377298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).