(4-cycloheptylpiperazin-4-ium-1-yl)-(3-fluorophenyl)methanone

C18H26FN2O+ — CID 4744206

IUPAC(4-cycloheptylpiperazin-4-ium-1-yl)-(3-fluorophenyl)methanone
SMILESO=C(c1cccc(F)c1)N1CC[NH+](C2CCCCCC2)CC1
InChIInChI=1S/C18H25FN2O/c19-16-7-5-6-15(14-16)18(22)21-12-10-20(11-13-21)17-8-3-1-2-4-9-17/h5-7,14,17H,1-4,8-13H2/p+1
InChIKeyZAGYOCORANADFS-UHFFFAOYSA-O
MW305.42 g/mol
LogP1.89
Rot. Bonds2

About (4-cycloheptylpiperazin-4-ium-1-yl)-(3-fluorophenyl)methanone

(4-cycloheptylpiperazin-4-ium-1-yl)-(3-fluorophenyl)methanone (PubChem CID 4744206) has the molecular formula C18H26FN2O+ and a molecular weight of 305.42 g/mol. Its IUPAC name is (4-cycloheptylpiperazin-4-ium-1-yl)-(3-fluorophenyl)methanone.

Molecular Properties

Compound Name(4-cycloheptylpiperazin-4-ium-1-yl)-(3-fluorophenyl)methanone
PubChem CID4744206
Molecular FormulaC18H26FN2O+
Molecular Weight305.42 g/mol
Exact Mass305.20
IUPAC Name(4-cycloheptylpiperazin-4-ium-1-yl)-(3-fluorophenyl)methanone
SMILESO=C(c1cccc(F)c1)N1CC[NH+](C2CCCCCC2)CC1
InChIInChI=1S/C18H25FN2O/c19-16-7-5-6-15(14-16)18(22)21-12-10-20(11-13-21)17-8-3-1-2-4-9-17/h5-7,14,17H,1-4,8-13H2/p+1
InChIKeyZAGYOCORANADFS-UHFFFAOYSA-O
XLogP1.89
TPSA24.75 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

(3-fluorophenyl)-[4-[(1R,3S)-3-methylcyclohexyl]piperazin-4-ium-1-yl]methanone
CID 6939933
(3-fluorophenyl)-piperidin-1-ylmethanone
CID 963335
(4-cycloheptylpiperazin-1-yl)-(3-fluorophenyl)methanone
CID 828765
(4-cyclopentylpiperazin-1-yl)-(3-fluorophenyl)methanone
CID 764831
[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]-(3-fluorophenyl)methanone
CID 753113
[4-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]piperidin-1-yl]-(3-fluorophenyl)methanone
CID 7333419
(3-fluorophenyl)-(4-piperidin-1-ylpiperidin-1-yl)methanone
CID 110868479
[4-(cyclohexylmethyl)piperazin-1-yl]-(3-fluorophenyl)methanone
CID 47025111
[4-(azepan-1-ium-1-yl)piperidin-1-yl]-(3-chlorophenyl)methanone
CID 5185117
(3-fluorophenyl)-[4-(4-pyrrolidin-1-ylphenyl)piperazin-1-yl]methanone
CID 113078904
[(3R)-1-(3-fluorobenzoyl)piperidin-3-yl]-pyrrolidin-1-ylmethanone
CID 932369
[1-(3-fluorobenzoyl)piperidin-3-yl]-piperidin-1-ylmethanone
CID 3769094

Frequently Asked Questions

What is the IUPAC name of (4-cycloheptylpiperazin-4-ium-1-yl)-(3-fluorophenyl)methanone?
The IUPAC name of (4-cycloheptylpiperazin-4-ium-1-yl)-(3-fluorophenyl)methanone (CID 4744206) is (4-cycloheptylpiperazin-4-ium-1-yl)-(3-fluorophenyl)methanone.
What is the SMILES notation for (4-cycloheptylpiperazin-4-ium-1-yl)-(3-fluorophenyl)methanone?
The canonical SMILES for (4-cycloheptylpiperazin-4-ium-1-yl)-(3-fluorophenyl)methanone is O=C(c1cccc(F)c1)N1CC[NH+](C2CCCCCC2)CC1.
What is the InChIKey of (4-cycloheptylpiperazin-4-ium-1-yl)-(3-fluorophenyl)methanone?
The InChIKey is ZAGYOCORANADFS-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H25FN2O/c19-16-7-5-6-15(14-16)18(22)21-12-10-20(11-13-21)17-8-3-1-2-4-9-17/h5-7,14,17H,1-4,8-13H2/p+1.
What are the key properties of (4-cycloheptylpiperazin-4-ium-1-yl)-(3-fluorophenyl)methanone?
(4-cycloheptylpiperazin-4-ium-1-yl)-(3-fluorophenyl)methanone has a molecular weight of 305.42 g/mol, XLogP of 1.89, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cycloheptylpiperazin-4-ium-1-yl)-(3-fluorophenyl)methanone is sourced from PubChem (CID 4744206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).