3-fluoro-9-[(1-propan-2-ylpiperidin-4-yl)methyl]-3,9-diazaspiro[5.5]undecane

C18H34FN3 — CID 170706105

IUPAC3-fluoro-9-[(1-propan-2-ylpiperidin-4-yl)methyl]-3,9-diazaspiro[5.5]undecane
SMILESCC(C)N1CCC(CN2CCC3(CCN(F)CC3)CC2)CC1
InChIInChI=1S/C18H34FN3/c1-16(2)21-9-3-17(4-10-21)15-20-11-5-18(6-12-20)7-13-22(19)14-8-18/h16-17H,3-15H2,1-2H3
InChIKeyPIKJPLGYNWZJPK-UHFFFAOYSA-N
MW311.49 g/mol
LogP3.17
Rot. Bonds3

About 3-fluoro-9-[(1-propan-2-ylpiperidin-4-yl)methyl]-3,9-diazaspiro[5.5]undecane

3-fluoro-9-[(1-propan-2-ylpiperidin-4-yl)methyl]-3,9-diazaspiro[5.5]undecane (PubChem CID 170706105) has the molecular formula C18H34FN3 and a molecular weight of 311.49 g/mol. Its IUPAC name is 3-fluoro-9-[(1-propan-2-ylpiperidin-4-yl)methyl]-3,9-diazaspiro[5.5]undecane.

Molecular Properties

Compound Name3-fluoro-9-[(1-propan-2-ylpiperidin-4-yl)methyl]-3,9-diazaspiro[5.5]undecane
PubChem CID170706105
Molecular FormulaC18H34FN3
Molecular Weight311.49 g/mol
Exact Mass311.27
IUPAC Name3-fluoro-9-[(1-propan-2-ylpiperidin-4-yl)methyl]-3,9-diazaspiro[5.5]undecane
SMILESCC(C)N1CCC(CN2CCC3(CCN(F)CC3)CC2)CC1
InChIInChI=1S/C18H34FN3/c1-16(2)21-9-3-17(4-10-21)15-20-11-5-18(6-12-20)7-13-22(19)14-8-18/h16-17H,3-15H2,1-2H3
InChIKeyPIKJPLGYNWZJPK-UHFFFAOYSA-N
XLogP3.17
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.49
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-halo', 'substructure': 'N/A'}

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Related Compounds

1-Fluoro-2,3-dimethyl-2-aza-1-azoniabicyclo[2.2.2]octane
CID 19911834
4-[2-(4-Fluoropiperidin-1-yl)ethyl]-3,3-dimethyl-1-[2-(1-methylpiperidin-4-yl)ethyl]piperidine
CID 130429287
4-Fluoro-1-(1-methylpiperidin-4-yl)-4-[(4-methylpiperidin-1-yl)methyl]piperidine
CID 167091285
1-[(4-Fluoro-1-propan-2-ylpiperidin-4-yl)methyl]-4-methyl-4-propan-2-ylpiperidine
CID 170951915
3-Fluoro-1-[(4-methyl-1-propan-2-ylpiperidin-4-yl)methyl]-4-propan-2-ylpiperidine
CID 170952475
(3R,4S)-3-fluoro-1-[(4-methyl-1-propan-2-ylpiperidin-4-yl)methyl]-4-propan-2-ylpiperidine
CID 171598415
3-Fluoro-4-(1-propan-2-ylpiperidin-4-yl)-1-[(1-propan-2-ylpiperidin-4-yl)methyl]piperidine
CID 171723125
4-Fluoro-1-[[1-(2-methylpropyl)cyclopropyl]methyl]-4-[[4-(1-propan-2-ylpiperidin-4-yl)piperidin-1-yl]methyl]piperidine
CID 171748505
1-(1-Tert-butylpiperidin-4-yl)-4-[(4-tert-butylpiperidin-1-yl)methyl]-4-fluoropiperidine
CID 172511522
1-Tert-butyl-4-[[4-(4-tert-butylpiperidin-1-yl)piperidin-1-yl]methyl]-4-fluoropiperidine
CID 172511568
9-[3,3-Difluoro-1-(2-methylpropyl)piperidin-4-yl]-5,5-difluoro-3-(2-methylbutyl)-3,9-diazaspiro[5.5]undecane
CID 176558524
3-[3,3-Difluoro-1-(3-methylbutyl)piperidin-4-yl]-9-methyl-3,9-diazaspiro[5.5]undecane
CID 176559201

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-9-[(1-propan-2-ylpiperidin-4-yl)methyl]-3,9-diazaspiro[5.5]undecane?
The IUPAC name of 3-fluoro-9-[(1-propan-2-ylpiperidin-4-yl)methyl]-3,9-diazaspiro[5.5]undecane (CID 170706105) is 3-fluoro-9-[(1-propan-2-ylpiperidin-4-yl)methyl]-3,9-diazaspiro[5.5]undecane.
What is the SMILES notation for 3-fluoro-9-[(1-propan-2-ylpiperidin-4-yl)methyl]-3,9-diazaspiro[5.5]undecane?
The canonical SMILES for 3-fluoro-9-[(1-propan-2-ylpiperidin-4-yl)methyl]-3,9-diazaspiro[5.5]undecane is CC(C)N1CCC(CN2CCC3(CCN(F)CC3)CC2)CC1.
What is the InChIKey of 3-fluoro-9-[(1-propan-2-ylpiperidin-4-yl)methyl]-3,9-diazaspiro[5.5]undecane?
The InChIKey is PIKJPLGYNWZJPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34FN3/c1-16(2)21-9-3-17(4-10-21)15-20-11-5-18(6-12-20)7-13-22(19)14-8-18/h16-17H,3-15H2,1-2H3.
What are the key properties of 3-fluoro-9-[(1-propan-2-ylpiperidin-4-yl)methyl]-3,9-diazaspiro[5.5]undecane?
3-fluoro-9-[(1-propan-2-ylpiperidin-4-yl)methyl]-3,9-diazaspiro[5.5]undecane has a molecular weight of 311.49 g/mol, XLogP of 3.17, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-9-[(1-propan-2-ylpiperidin-4-yl)methyl]-3,9-diazaspiro[5.5]undecane is sourced from PubChem (CID 170706105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).