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

C16H20FNO — CID 99902982

IUPACcyclopropyl-[(3R)-3-(4-fluorophenyl)azepan-1-yl]methanone
SMILESO=C(C1CC1)N1CCCC[C@H](c2ccc(F)cc2)C1
InChIInChI=1S/C16H20FNO/c17-15-8-6-12(7-9-15)14-3-1-2-10-18(11-14)16(19)13-4-5-13/h6-9,13-14H,1-5,10-11H2/t14-/m0/s1
InChIKeyCCSXEPOURVIZSD-AWEZNQCLSA-N
MW261.34 g/mol
LogP3.33
Rot. Bonds2

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

cyclopropyl-[(3R)-3-(4-fluorophenyl)azepan-1-yl]methanone (PubChem CID 99902982) has the molecular formula C16H20FNO and a molecular weight of 261.34 g/mol. Its IUPAC name is cyclopropyl-[(3R)-3-(4-fluorophenyl)azepan-1-yl]methanone.

Molecular Properties

Compound Namecyclopropyl-[(3R)-3-(4-fluorophenyl)azepan-1-yl]methanone
PubChem CID99902982
Molecular FormulaC16H20FNO
Molecular Weight261.34 g/mol
Exact Mass261.15
IUPAC Namecyclopropyl-[(3R)-3-(4-fluorophenyl)azepan-1-yl]methanone
SMILESO=C(C1CC1)N1CCCC[C@H](c2ccc(F)cc2)C1
InChIInChI=1S/C16H20FNO/c17-15-8-6-12(7-9-15)14-3-1-2-10-18(11-14)16(19)13-4-5-13/h6-9,13-14H,1-5,10-11H2/t14-/m0/s1
InChIKeyCCSXEPOURVIZSD-AWEZNQCLSA-N
XLogP3.33
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.34
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of cyclopropyl-[(3R)-3-(4-fluorophenyl)azepan-1-yl]methanone?
The IUPAC name of cyclopropyl-[(3R)-3-(4-fluorophenyl)azepan-1-yl]methanone (CID 99902982) is cyclopropyl-[(3R)-3-(4-fluorophenyl)azepan-1-yl]methanone.
What is the SMILES notation for cyclopropyl-[(3R)-3-(4-fluorophenyl)azepan-1-yl]methanone?
The canonical SMILES for cyclopropyl-[(3R)-3-(4-fluorophenyl)azepan-1-yl]methanone is O=C(C1CC1)N1CCCC[C@H](c2ccc(F)cc2)C1.
What is the InChIKey of cyclopropyl-[(3R)-3-(4-fluorophenyl)azepan-1-yl]methanone?
The InChIKey is CCSXEPOURVIZSD-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H20FNO/c17-15-8-6-12(7-9-15)14-3-1-2-10-18(11-14)16(19)13-4-5-13/h6-9,13-14H,1-5,10-11H2/t14-/m0/s1.
What are the key properties of cyclopropyl-[(3R)-3-(4-fluorophenyl)azepan-1-yl]methanone?
cyclopropyl-[(3R)-3-(4-fluorophenyl)azepan-1-yl]methanone has a molecular weight of 261.34 g/mol, XLogP of 3.33, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropyl-[(3R)-3-(4-fluorophenyl)azepan-1-yl]methanone is sourced from PubChem (CID 99902982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).