1-[1-(5-fluoro-2-methylbenzoyl)azepan-2-yl]propan-2-one

C17H22FNO2 — CID 79541273

IUPAC1-[1-(5-fluoro-2-methylbenzoyl)azepan-2-yl]propan-2-one
SMILESCC(=O)CC1CCCCCN1C(=O)c1cc(F)ccc1C
InChIInChI=1S/C17H22FNO2/c1-12-7-8-14(18)11-16(12)17(21)19-9-5-3-4-6-15(19)10-13(2)20/h7-8,11,15H,3-6,9-10H2,1-2H3
InChIKeyFJFSYJLEWCCDBZ-UHFFFAOYSA-N
MW291.37 g/mol
LogP3.50
Rot. Bonds3

About 1-[1-(5-fluoro-2-methylbenzoyl)azepan-2-yl]propan-2-one

1-[1-(5-fluoro-2-methylbenzoyl)azepan-2-yl]propan-2-one (PubChem CID 79541273) has the molecular formula C17H22FNO2 and a molecular weight of 291.37 g/mol. Its IUPAC name is 1-[1-(5-fluoro-2-methylbenzoyl)azepan-2-yl]propan-2-one.

Molecular Properties

Compound Name1-[1-(5-fluoro-2-methylbenzoyl)azepan-2-yl]propan-2-one
PubChem CID79541273
Molecular FormulaC17H22FNO2
Molecular Weight291.37 g/mol
Exact Mass291.16
IUPAC Name1-[1-(5-fluoro-2-methylbenzoyl)azepan-2-yl]propan-2-one
SMILESCC(=O)CC1CCCCCN1C(=O)c1cc(F)ccc1C
InChIInChI=1S/C17H22FNO2/c1-12-7-8-14(18)11-16(12)17(21)19-9-5-3-4-6-15(19)10-13(2)20/h7-8,11,15H,3-6,9-10H2,1-2H3
InChIKeyFJFSYJLEWCCDBZ-UHFFFAOYSA-N
XLogP3.50
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.37
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(5-fluoro-2-methylphenyl)-[2-(hydroxymethyl)azepan-1-yl]methanone
CID 116636460
1-[1-(4-fluoro-2-hydroxybenzoyl)azepan-2-yl]propan-2-one
CID 107014985
1-[1-(5-bromo-2-methylbenzoyl)piperidin-2-yl]propan-2-one
CID 79548881
(5-fluoro-2-methylphenyl)-[2-(2-hydroxypropyl)azepan-1-yl]methanone
CID 79540818
[2-(bromomethyl)pyrrolidin-1-yl]-(5-fluoro-2-methylphenyl)methanone
CID 80677688
1-[1-(5-chloro-2-fluorobenzoyl)azepan-2-yl]propan-2-one
CID 79540783
1-[1-(4-bromo-2-fluorobenzoyl)azepan-2-yl]propan-2-one
CID 79541551
1-[1-(3,4-dimethylbenzoyl)piperidin-2-yl]propan-2-one
CID 79549380
1-[1-(2-fluorobenzoyl)piperidin-2-yl]propan-2-one
CID 79549037
1-[1-(2-bromo-5-methylbenzoyl)azepan-2-yl]propan-2-one
CID 81109449
1-[1-(4-bromo-2-fluorobenzoyl)piperidin-2-yl]propan-2-one
CID 79549165
1-[1-(5-bromo-2-fluorobenzoyl)piperidin-2-yl]propan-2-one
CID 79549531

Frequently Asked Questions

What is the IUPAC name of 1-[1-(5-fluoro-2-methylbenzoyl)azepan-2-yl]propan-2-one?
The IUPAC name of 1-[1-(5-fluoro-2-methylbenzoyl)azepan-2-yl]propan-2-one (CID 79541273) is 1-[1-(5-fluoro-2-methylbenzoyl)azepan-2-yl]propan-2-one.
What is the SMILES notation for 1-[1-(5-fluoro-2-methylbenzoyl)azepan-2-yl]propan-2-one?
The canonical SMILES for 1-[1-(5-fluoro-2-methylbenzoyl)azepan-2-yl]propan-2-one is CC(=O)CC1CCCCCN1C(=O)c1cc(F)ccc1C.
What is the InChIKey of 1-[1-(5-fluoro-2-methylbenzoyl)azepan-2-yl]propan-2-one?
The InChIKey is FJFSYJLEWCCDBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FNO2/c1-12-7-8-14(18)11-16(12)17(21)19-9-5-3-4-6-15(19)10-13(2)20/h7-8,11,15H,3-6,9-10H2,1-2H3.
What are the key properties of 1-[1-(5-fluoro-2-methylbenzoyl)azepan-2-yl]propan-2-one?
1-[1-(5-fluoro-2-methylbenzoyl)azepan-2-yl]propan-2-one has a molecular weight of 291.37 g/mol, XLogP of 3.50, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(5-fluoro-2-methylbenzoyl)azepan-2-yl]propan-2-one is sourced from PubChem (CID 79541273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).