[(3R)-3-(4-fluorophenyl)azepan-1-yl]-(oxan-4-yl)methanone

C18H24FNO2 — CID 99876618

IUPAC[(3R)-3-(4-fluorophenyl)azepan-1-yl]-(oxan-4-yl)methanone
SMILESO=C(C1CCOCC1)N1CCCC[C@H](c2ccc(F)cc2)C1
InChIInChI=1S/C18H24FNO2/c19-17-6-4-14(5-7-17)16-3-1-2-10-20(13-16)18(21)15-8-11-22-12-9-15/h4-7,15-16H,1-3,8-13H2/t16-/m0/s1
InChIKeyTVKCWHOPVXSDCU-INIZCTEOSA-N
MW305.39 g/mol
LogP3.35
Rot. Bonds2

About [(3R)-3-(4-fluorophenyl)azepan-1-yl]-(oxan-4-yl)methanone

[(3R)-3-(4-fluorophenyl)azepan-1-yl]-(oxan-4-yl)methanone (PubChem CID 99876618) has the molecular formula C18H24FNO2 and a molecular weight of 305.39 g/mol. Its IUPAC name is [(3R)-3-(4-fluorophenyl)azepan-1-yl]-(oxan-4-yl)methanone.

Molecular Properties

Compound Name[(3R)-3-(4-fluorophenyl)azepan-1-yl]-(oxan-4-yl)methanone
PubChem CID99876618
Molecular FormulaC18H24FNO2
Molecular Weight305.39 g/mol
Exact Mass305.18
IUPAC Name[(3R)-3-(4-fluorophenyl)azepan-1-yl]-(oxan-4-yl)methanone
SMILESO=C(C1CCOCC1)N1CCCC[C@H](c2ccc(F)cc2)C1
InChIInChI=1S/C18H24FNO2/c19-17-6-4-14(5-7-17)16-3-1-2-10-20(13-16)18(21)15-8-11-22-12-9-15/h4-7,15-16H,1-3,8-13H2/t16-/m0/s1
InChIKeyTVKCWHOPVXSDCU-INIZCTEOSA-N
XLogP3.35
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.39
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [(3R)-3-(4-fluorophenyl)azepan-1-yl]-(oxan-4-yl)methanone?
The IUPAC name of [(3R)-3-(4-fluorophenyl)azepan-1-yl]-(oxan-4-yl)methanone (CID 99876618) is [(3R)-3-(4-fluorophenyl)azepan-1-yl]-(oxan-4-yl)methanone.
What is the SMILES notation for [(3R)-3-(4-fluorophenyl)azepan-1-yl]-(oxan-4-yl)methanone?
The canonical SMILES for [(3R)-3-(4-fluorophenyl)azepan-1-yl]-(oxan-4-yl)methanone is O=C(C1CCOCC1)N1CCCC[C@H](c2ccc(F)cc2)C1.
What is the InChIKey of [(3R)-3-(4-fluorophenyl)azepan-1-yl]-(oxan-4-yl)methanone?
The InChIKey is TVKCWHOPVXSDCU-INIZCTEOSA-N. The full InChI is InChI=1S/C18H24FNO2/c19-17-6-4-14(5-7-17)16-3-1-2-10-20(13-16)18(21)15-8-11-22-12-9-15/h4-7,15-16H,1-3,8-13H2/t16-/m0/s1.
What are the key properties of [(3R)-3-(4-fluorophenyl)azepan-1-yl]-(oxan-4-yl)methanone?
[(3R)-3-(4-fluorophenyl)azepan-1-yl]-(oxan-4-yl)methanone has a molecular weight of 305.39 g/mol, XLogP of 3.35, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-(4-fluorophenyl)azepan-1-yl]-(oxan-4-yl)methanone is sourced from PubChem (CID 99876618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).