3-tert-butyl-6-[(4-tert-butyl-3-fluorocyclohexyl)methyl]-3,6-diazabicyclo[3.1.1]heptane

C20H37FN2 — CID 176841431

IUPAC3-tert-butyl-6-[(4-tert-butyl-3-fluorocyclohexyl)methyl]-3,6-diazabicyclo[3.1.1]heptane
SMILESCC(C)(C)C1CCC(CN2C3CC2CN(C(C)(C)C)C3)CC1F
InChIInChI=1S/C20H37FN2/c1-19(2,3)17-8-7-14(9-18(17)21)11-23-15-10-16(23)13-22(12-15)20(4,5)6/h14-18H,7-13H2,1-6H3
InChIKeyNUYAUBHXCKBLOO-UHFFFAOYSA-N
MW324.53 g/mol
LogP4.34
Rot. Bonds2

About 3-tert-butyl-6-[(4-tert-butyl-3-fluorocyclohexyl)methyl]-3,6-diazabicyclo[3.1.1]heptane

3-tert-butyl-6-[(4-tert-butyl-3-fluorocyclohexyl)methyl]-3,6-diazabicyclo[3.1.1]heptane (PubChem CID 176841431) has the molecular formula C20H37FN2 and a molecular weight of 324.53 g/mol. Its IUPAC name is 3-tert-butyl-6-[(4-tert-butyl-3-fluorocyclohexyl)methyl]-3,6-diazabicyclo[3.1.1]heptane.

Molecular Properties

Compound Name3-tert-butyl-6-[(4-tert-butyl-3-fluorocyclohexyl)methyl]-3,6-diazabicyclo[3.1.1]heptane
PubChem CID176841431
Molecular FormulaC20H37FN2
Molecular Weight324.53 g/mol
Exact Mass324.29
IUPAC Name3-tert-butyl-6-[(4-tert-butyl-3-fluorocyclohexyl)methyl]-3,6-diazabicyclo[3.1.1]heptane
SMILESCC(C)(C)C1CCC(CN2C3CC2CN(C(C)(C)C)C3)CC1F
InChIInChI=1S/C20H37FN2/c1-19(2,3)17-8-7-14(9-18(17)21)11-23-15-10-16(23)13-22(12-15)20(4,5)6/h14-18H,7-13H2,1-6H3
InChIKeyNUYAUBHXCKBLOO-UHFFFAOYSA-N
XLogP4.34
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.53
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 3-tert-butyl-6-[(4-tert-butyl-3-fluorocyclohexyl)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 3-tert-butyl-6-[(4-tert-butyl-3-fluorocyclohexyl)methyl]-3,6-diazabicyclo[3.1.1]heptane?
The IUPAC name of 3-tert-butyl-6-[(4-tert-butyl-3-fluorocyclohexyl)methyl]-3,6-diazabicyclo[3.1.1]heptane (CID 176841431) is 3-tert-butyl-6-[(4-tert-butyl-3-fluorocyclohexyl)methyl]-3,6-diazabicyclo[3.1.1]heptane.
What is the SMILES notation for 3-tert-butyl-6-[(4-tert-butyl-3-fluorocyclohexyl)methyl]-3,6-diazabicyclo[3.1.1]heptane?
The canonical SMILES for 3-tert-butyl-6-[(4-tert-butyl-3-fluorocyclohexyl)methyl]-3,6-diazabicyclo[3.1.1]heptane is CC(C)(C)C1CCC(CN2C3CC2CN(C(C)(C)C)C3)CC1F.
What is the InChIKey of 3-tert-butyl-6-[(4-tert-butyl-3-fluorocyclohexyl)methyl]-3,6-diazabicyclo[3.1.1]heptane?
The InChIKey is NUYAUBHXCKBLOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H37FN2/c1-19(2,3)17-8-7-14(9-18(17)21)11-23-15-10-16(23)13-22(12-15)20(4,5)6/h14-18H,7-13H2,1-6H3.
What are the key properties of 3-tert-butyl-6-[(4-tert-butyl-3-fluorocyclohexyl)methyl]-3,6-diazabicyclo[3.1.1]heptane?
3-tert-butyl-6-[(4-tert-butyl-3-fluorocyclohexyl)methyl]-3,6-diazabicyclo[3.1.1]heptane has a molecular weight of 324.53 g/mol, XLogP of 4.34, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-6-[(4-tert-butyl-3-fluorocyclohexyl)methyl]-3,6-diazabicyclo[3.1.1]heptane is sourced from PubChem (CID 176841431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).