6-[(4-fluoro-1-propan-2-ylpiperidin-4-yl)methyl]-3-[[1-(2-methylpropyl)cyclopropyl]methyl]-3,6-diazabicyclo[3.1.1]heptane

C22H40FN3 — CID 171748282

IUPAC6-[(4-fluoro-1-propan-2-ylpiperidin-4-yl)methyl]-3-[[1-(2-methylpropyl)cyclopropyl]methyl]-3,6-diazabicyclo[3.1.1]heptane
SMILESCC(C)CC1(CN2CC3CC(C2)N3CC2(F)CCN(C(C)C)CC2)CC1
InChIInChI=1S/C22H40FN3/c1-17(2)12-21(5-6-21)15-24-13-19-11-20(14-24)26(19)16-22(23)7-9-25(10-8-22)18(3)4/h17-20H,5-16H2,1-4H3
InChIKeyKPLKCYSIKQSJEN-UHFFFAOYSA-N
MW365.58 g/mol
LogP3.78
Rot. Bonds7

About 6-[(4-fluoro-1-propan-2-ylpiperidin-4-yl)methyl]-3-[[1-(2-methylpropyl)cyclopropyl]methyl]-3,6-diazabicyclo[3.1.1]heptane

6-[(4-fluoro-1-propan-2-ylpiperidin-4-yl)methyl]-3-[[1-(2-methylpropyl)cyclopropyl]methyl]-3,6-diazabicyclo[3.1.1]heptane (PubChem CID 171748282) has the molecular formula C22H40FN3 and a molecular weight of 365.58 g/mol. Its IUPAC name is 6-[(4-fluoro-1-propan-2-ylpiperidin-4-yl)methyl]-3-[[1-(2-methylpropyl)cyclopropyl]methyl]-3,6-diazabicyclo[3.1.1]heptane.

Molecular Properties

Compound Name6-[(4-fluoro-1-propan-2-ylpiperidin-4-yl)methyl]-3-[[1-(2-methylpropyl)cyclopropyl]methyl]-3,6-diazabicyclo[3.1.1]heptane
PubChem CID171748282
Molecular FormulaC22H40FN3
Molecular Weight365.58 g/mol
Exact Mass365.32
IUPAC Name6-[(4-fluoro-1-propan-2-ylpiperidin-4-yl)methyl]-3-[[1-(2-methylpropyl)cyclopropyl]methyl]-3,6-diazabicyclo[3.1.1]heptane
SMILESCC(C)CC1(CN2CC3CC(C2)N3CC2(F)CCN(C(C)C)CC2)CC1
InChIInChI=1S/C22H40FN3/c1-17(2)12-21(5-6-21)15-24-13-19-11-20(14-24)26(19)16-22(23)7-9-25(10-8-22)18(3)4/h17-20H,5-16H2,1-4H3
InChIKeyKPLKCYSIKQSJEN-UHFFFAOYSA-N
XLogP3.78
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.58
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 6-[(4-fluoro-1-propan-2-ylpiperidin-4-yl)methyl]-3-[[1-(2-methylpropyl)cyclopropyl]methyl]-3,6-diazabicyclo[3.1.1]heptane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-[(4-fluoro-1-propan-2-ylpiperidin-4-yl)methyl]-3-[[1-(2-methylpropyl)cyclopropyl]methyl]-3,6-diazabicyclo[3.1.1]heptane?
The IUPAC name of 6-[(4-fluoro-1-propan-2-ylpiperidin-4-yl)methyl]-3-[[1-(2-methylpropyl)cyclopropyl]methyl]-3,6-diazabicyclo[3.1.1]heptane (CID 171748282) is 6-[(4-fluoro-1-propan-2-ylpiperidin-4-yl)methyl]-3-[[1-(2-methylpropyl)cyclopropyl]methyl]-3,6-diazabicyclo[3.1.1]heptane.
What is the SMILES notation for 6-[(4-fluoro-1-propan-2-ylpiperidin-4-yl)methyl]-3-[[1-(2-methylpropyl)cyclopropyl]methyl]-3,6-diazabicyclo[3.1.1]heptane?
The canonical SMILES for 6-[(4-fluoro-1-propan-2-ylpiperidin-4-yl)methyl]-3-[[1-(2-methylpropyl)cyclopropyl]methyl]-3,6-diazabicyclo[3.1.1]heptane is CC(C)CC1(CN2CC3CC(C2)N3CC2(F)CCN(C(C)C)CC2)CC1.
What is the InChIKey of 6-[(4-fluoro-1-propan-2-ylpiperidin-4-yl)methyl]-3-[[1-(2-methylpropyl)cyclopropyl]methyl]-3,6-diazabicyclo[3.1.1]heptane?
The InChIKey is KPLKCYSIKQSJEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40FN3/c1-17(2)12-21(5-6-21)15-24-13-19-11-20(14-24)26(19)16-22(23)7-9-25(10-8-22)18(3)4/h17-20H,5-16H2,1-4H3.
What are the key properties of 6-[(4-fluoro-1-propan-2-ylpiperidin-4-yl)methyl]-3-[[1-(2-methylpropyl)cyclopropyl]methyl]-3,6-diazabicyclo[3.1.1]heptane?
6-[(4-fluoro-1-propan-2-ylpiperidin-4-yl)methyl]-3-[[1-(2-methylpropyl)cyclopropyl]methyl]-3,6-diazabicyclo[3.1.1]heptane has a molecular weight of 365.58 g/mol, XLogP of 3.78, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-fluoro-1-propan-2-ylpiperidin-4-yl)methyl]-3-[[1-(2-methylpropyl)cyclopropyl]methyl]-3,6-diazabicyclo[3.1.1]heptane is sourced from PubChem (CID 171748282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).