2-(4-fluorophenyl)-N-(3,3,5-trimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)acetamide

C20H21FN2O3 — CID 40887250

IUPAC2-(4-fluorophenyl)-N-(3,3,5-trimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)acetamide
SMILESCN1C(=O)C(C)(C)COc2ccc(NC(=O)Cc3ccc(F)cc3)cc21
InChIInChI=1S/C20H21FN2O3/c1-20(2)12-26-17-9-8-15(11-16(17)23(3)19(20)25)22-18(24)10-13-4-6-14(21)7-5-13/h4-9,11H,10,12H2,1-3H3,(H,22,24)
InChIKeyRRPRAMQDUJENFV-UHFFFAOYSA-N
MW356.40 g/mol
LogP3.39
Rot. Bonds3

About 2-(4-fluorophenyl)-N-(3,3,5-trimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)acetamide

2-(4-fluorophenyl)-N-(3,3,5-trimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)acetamide (PubChem CID 40887250) has the molecular formula C20H21FN2O3 and a molecular weight of 356.40 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-N-(3,3,5-trimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)acetamide.

Molecular Properties

Compound Name2-(4-fluorophenyl)-N-(3,3,5-trimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)acetamide
PubChem CID40887250
Molecular FormulaC20H21FN2O3
Molecular Weight356.40 g/mol
Exact Mass356.15
IUPAC Name2-(4-fluorophenyl)-N-(3,3,5-trimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)acetamide
SMILESCN1C(=O)C(C)(C)COc2ccc(NC(=O)Cc3ccc(F)cc3)cc21
InChIInChI=1S/C20H21FN2O3/c1-20(2)12-26-17-9-8-15(11-16(17)23(3)19(20)25)22-18(24)10-13-4-6-14(21)7-5-13/h4-9,11H,10,12H2,1-3H3,(H,22,24)
InChIKeyRRPRAMQDUJENFV-UHFFFAOYSA-N
XLogP3.39
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.40
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(4-fluorophenyl)methyl]-3-(3,3,5-trimethyl-4-oxo-2H-1,5-benzoxazepin-8-yl)urea
CID 30377298
N-[3,3-dimethyl-5-(2-methylpropyl)-4-oxo-2H-1,5-benzoxazepin-8-yl]-2-(4-fluorophenyl)acetamide
CID 40886968
2-fluoro-N-(3,3,5-trimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)benzamide
CID 40887248
1-(5-ethyl-3,3-dimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)-3-(4-fluorophenyl)urea
CID 30378423
1-[3,3-dimethyl-5-(3-methylbutyl)-4-oxo-2H-1,5-benzoxazepin-7-yl]-3-[(4-fluorophenyl)methyl]urea
CID 30379191
1-(3-phenylpropyl)-3-(3,3,5-trimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)urea
CID 30378371
1-(3,3-dimethyl-4-oxo-5-prop-2-enyl-2H-1,5-benzoxazepin-7-yl)-3-(4-fluorophenyl)urea
CID 30378587
N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-2-(4-methylphenyl)acetamide
CID 110778134
3-(trifluoromethyl)-N-(3,3,5-trimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)benzamide
CID 40887237
3,4,5-trimethoxy-N-(3,3,5-trimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)benzamide
CID 40887214
1-(4-chlorophenyl)-N-(3,3,5-trimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)methanesulfonamide
CID 40957926
N-[3,3-dimethyl-5-(3-methylbutyl)-4-oxo-2H-1,5-benzoxazepin-7-yl]propanamide
CID 40887848

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-N-(3,3,5-trimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)acetamide?
The IUPAC name of 2-(4-fluorophenyl)-N-(3,3,5-trimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)acetamide (CID 40887250) is 2-(4-fluorophenyl)-N-(3,3,5-trimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)acetamide.
What is the SMILES notation for 2-(4-fluorophenyl)-N-(3,3,5-trimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)acetamide?
The canonical SMILES for 2-(4-fluorophenyl)-N-(3,3,5-trimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)acetamide is CN1C(=O)C(C)(C)COc2ccc(NC(=O)Cc3ccc(F)cc3)cc21.
What is the InChIKey of 2-(4-fluorophenyl)-N-(3,3,5-trimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)acetamide?
The InChIKey is RRPRAMQDUJENFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN2O3/c1-20(2)12-26-17-9-8-15(11-16(17)23(3)19(20)25)22-18(24)10-13-4-6-14(21)7-5-13/h4-9,11H,10,12H2,1-3H3,(H,22,24).
What are the key properties of 2-(4-fluorophenyl)-N-(3,3,5-trimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)acetamide?
2-(4-fluorophenyl)-N-(3,3,5-trimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)acetamide has a molecular weight of 356.40 g/mol, XLogP of 3.39, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-N-(3,3,5-trimethyl-4-oxo-2H-1,5-benzoxazepin-7-yl)acetamide is sourced from PubChem (CID 40887250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).