1-[3,3-dimethyl-5-(3-methylbutyl)-4-oxo-2H-1,5-benzoxazepin-7-yl]-3-[(4-fluorophenyl)methyl]urea

C24H30FN3O3 — CID 30379191

IUPAC1-[3,3-dimethyl-5-(3-methylbutyl)-4-oxo-2H-1,5-benzoxazepin-7-yl]-3-[(4-fluorophenyl)methyl]urea
SMILESCC(C)CCN1C(=O)C(C)(C)COc2ccc(NC(=O)NCc3ccc(F)cc3)cc21
InChIInChI=1S/C24H30FN3O3/c1-16(2)11-12-28-20-13-19(9-10-21(20)31-15-24(3,4)22(28)29)27-23(30)26-14-17-5-7-18(25)8-6-17/h5-10,13,16H,11-12,14-15H2,1-4H3,(H2,26,27,30)
InChIKeyMXENUKMASBNJFQ-UHFFFAOYSA-N
MW427.52 g/mol
LogP4.95
Rot. Bonds6

About 1-[3,3-dimethyl-5-(3-methylbutyl)-4-oxo-2H-1,5-benzoxazepin-7-yl]-3-[(4-fluorophenyl)methyl]urea

1-[3,3-dimethyl-5-(3-methylbutyl)-4-oxo-2H-1,5-benzoxazepin-7-yl]-3-[(4-fluorophenyl)methyl]urea (PubChem CID 30379191) has the molecular formula C24H30FN3O3 and a molecular weight of 427.52 g/mol. Its IUPAC name is 1-[3,3-dimethyl-5-(3-methylbutyl)-4-oxo-2H-1,5-benzoxazepin-7-yl]-3-[(4-fluorophenyl)methyl]urea.

Molecular Properties

Compound Name1-[3,3-dimethyl-5-(3-methylbutyl)-4-oxo-2H-1,5-benzoxazepin-7-yl]-3-[(4-fluorophenyl)methyl]urea
PubChem CID30379191
Molecular FormulaC24H30FN3O3
Molecular Weight427.52 g/mol
Exact Mass427.23
IUPAC Name1-[3,3-dimethyl-5-(3-methylbutyl)-4-oxo-2H-1,5-benzoxazepin-7-yl]-3-[(4-fluorophenyl)methyl]urea
SMILESCC(C)CCN1C(=O)C(C)(C)COc2ccc(NC(=O)NCc3ccc(F)cc3)cc21
InChIInChI=1S/C24H30FN3O3/c1-16(2)11-12-28-20-13-19(9-10-21(20)31-15-24(3,4)22(28)29)27-23(30)26-14-17-5-7-18(25)8-6-17/h5-10,13,16H,11-12,14-15H2,1-4H3,(H2,26,27,30)
InChIKeyMXENUKMASBNJFQ-UHFFFAOYSA-N
XLogP4.95
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.52
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-[3,3-dimethyl-5-(3-methylbutyl)-4-oxo-2H-1,5-benzoxazepin-7-yl]-3-[(4-fluorophenyl)methyl]urea with MolForge

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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
N-[3,3-dimethyl-5-(3-methylbutyl)-4-oxo-2H-1,5-benzoxazepin-7-yl]propanamide
CID 40887848
1-[(4-fluorophenyl)methyl]-3-(3,3,5-trimethyl-4-oxo-2H-1,5-benzoxazepin-8-yl)urea
CID 30377298
1-(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)-3-(4-fluorophenyl)urea
CID 30378423
1-(3,3-dimethyl-4-oxo-5-prop-2-enyl-2H-1,5-benzoxazepin-7-yl)-3-(4-fluorophenyl)urea
CID 30378587
1-tert-butyl-3-[3,3-dimethyl-5-(3-methylbutyl)-4-oxo-2H-1,5-benzoxazepin-8-yl]urea
CID 30377943
1-benzyl-3-(3,3-dimethyl-4-oxo-5-prop-2-enyl-2H-1,5-benzoxazepin-7-yl)urea
CID 30378635
2-(4-fluorophenyl)-N-(3,3,5-trimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)acetamide
CID 40887250
1-[3,3-dimethyl-5-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-7-yl]-3-(2-phenylethyl)urea
CID 30379022
1-[3,3-dimethyl-5-(3-methylbutyl)-4-oxo-2H-1,5-benzoxazepin-8-yl]-3-(3-methoxyphenyl)urea
CID 30377948
N-[3,3-dimethyl-5-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-8-yl]-2-(4-fluorophenyl)acetamide
CID 40886968
1-[(4-chlorophenyl)methyl]-3-(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-8-yl)urea
CID 30377346

Frequently Asked Questions

What is the IUPAC name of 1-[3,3-dimethyl-5-(3-methylbutyl)-4-oxo-2H-1,5-benzoxazepin-7-yl]-3-[(4-fluorophenyl)methyl]urea?
The IUPAC name of 1-[3,3-dimethyl-5-(3-methylbutyl)-4-oxo-2H-1,5-benzoxazepin-7-yl]-3-[(4-fluorophenyl)methyl]urea (CID 30379191) is 1-[3,3-dimethyl-5-(3-methylbutyl)-4-oxo-2H-1,5-benzoxazepin-7-yl]-3-[(4-fluorophenyl)methyl]urea.
What is the SMILES notation for 1-[3,3-dimethyl-5-(3-methylbutyl)-4-oxo-2H-1,5-benzoxazepin-7-yl]-3-[(4-fluorophenyl)methyl]urea?
The canonical SMILES for 1-[3,3-dimethyl-5-(3-methylbutyl)-4-oxo-2H-1,5-benzoxazepin-7-yl]-3-[(4-fluorophenyl)methyl]urea is CC(C)CCN1C(=O)C(C)(C)COc2ccc(NC(=O)NCc3ccc(F)cc3)cc21.
What is the InChIKey of 1-[3,3-dimethyl-5-(3-methylbutyl)-4-oxo-2H-1,5-benzoxazepin-7-yl]-3-[(4-fluorophenyl)methyl]urea?
The InChIKey is MXENUKMASBNJFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30FN3O3/c1-16(2)11-12-28-20-13-19(9-10-21(20)31-15-24(3,4)22(28)29)27-23(30)26-14-17-5-7-18(25)8-6-17/h5-10,13,16H,11-12,14-15H2,1-4H3,(H2,26,27,30).
What are the key properties of 1-[3,3-dimethyl-5-(3-methylbutyl)-4-oxo-2H-1,5-benzoxazepin-7-yl]-3-[(4-fluorophenyl)methyl]urea?
1-[3,3-dimethyl-5-(3-methylbutyl)-4-oxo-2H-1,5-benzoxazepin-7-yl]-3-[(4-fluorophenyl)methyl]urea has a molecular weight of 427.52 g/mol, XLogP of 4.95, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,3-dimethyl-5-(3-methylbutyl)-4-oxo-2H-1,5-benzoxazepin-7-yl]-3-[(4-fluorophenyl)methyl]urea is sourced from PubChem (CID 30379191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).