3-(5-chloro-2-pyridinyl)-8-[4-(4-fluorophenyl)butyl]-3,8-diazabicyclo[3.2.1]octane

C21H25ClFN3 — CID 162648426

IUPAC3-(5-chloro-2-pyridinyl)-8-[4-(4-fluorophenyl)butyl]-3,8-diazabicyclo[3.2.1]octane
SMILESFc1ccc(CCCCN2C3CCC2CN(c2ccc(Cl)cn2)C3)cc1
InChIInChI=1S/C21H25ClFN3/c22-17-6-11-21(24-13-17)25-14-19-9-10-20(15-25)26(19)12-2-1-3-16-4-7-18(23)8-5-16/h4-8,11,13,19-20H,1-3,9-10,12,14-15H2
InChIKeyZMDOIQGPLNKPIO-UHFFFAOYSA-N
MW373.90 g/mol
LogP4.55
Rot. Bonds6

About 3-(5-chloro-2-pyridinyl)-8-[4-(4-fluorophenyl)butyl]-3,8-diazabicyclo[3.2.1]octane

3-(5-chloro-2-pyridinyl)-8-[4-(4-fluorophenyl)butyl]-3,8-diazabicyclo[3.2.1]octane (PubChem CID 162648426) has the molecular formula C21H25ClFN3 and a molecular weight of 373.90 g/mol. Its IUPAC name is 3-(5-chloro-2-pyridinyl)-8-[4-(4-fluorophenyl)butyl]-3,8-diazabicyclo[3.2.1]octane.

Molecular Properties

Compound Name3-(5-chloro-2-pyridinyl)-8-[4-(4-fluorophenyl)butyl]-3,8-diazabicyclo[3.2.1]octane
PubChem CID162648426
Molecular FormulaC21H25ClFN3
Molecular Weight373.90 g/mol
Exact Mass373.17
IUPAC Name3-(5-chloro-2-pyridinyl)-8-[4-(4-fluorophenyl)butyl]-3,8-diazabicyclo[3.2.1]octane
SMILESFc1ccc(CCCCN2C3CCC2CN(c2ccc(Cl)cn2)C3)cc1
InChIInChI=1S/C21H25ClFN3/c22-17-6-11-21(24-13-17)25-14-19-9-10-20(15-25)26(19)12-2-1-3-16-4-7-18(23)8-5-16/h4-8,11,13,19-20H,1-3,9-10,12,14-15H2
InChIKeyZMDOIQGPLNKPIO-UHFFFAOYSA-N
XLogP4.55
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.90
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-2-pyridinyl)-8-[4-(4-fluorophenyl)butyl]-3,8-diazabicyclo[3.2.1]octane?
The IUPAC name of 3-(5-chloro-2-pyridinyl)-8-[4-(4-fluorophenyl)butyl]-3,8-diazabicyclo[3.2.1]octane (CID 162648426) is 3-(5-chloro-2-pyridinyl)-8-[4-(4-fluorophenyl)butyl]-3,8-diazabicyclo[3.2.1]octane.
What is the SMILES notation for 3-(5-chloro-2-pyridinyl)-8-[4-(4-fluorophenyl)butyl]-3,8-diazabicyclo[3.2.1]octane?
The canonical SMILES for 3-(5-chloro-2-pyridinyl)-8-[4-(4-fluorophenyl)butyl]-3,8-diazabicyclo[3.2.1]octane is Fc1ccc(CCCCN2C3CCC2CN(c2ccc(Cl)cn2)C3)cc1.
What is the InChIKey of 3-(5-chloro-2-pyridinyl)-8-[4-(4-fluorophenyl)butyl]-3,8-diazabicyclo[3.2.1]octane?
The InChIKey is ZMDOIQGPLNKPIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClFN3/c22-17-6-11-21(24-13-17)25-14-19-9-10-20(15-25)26(19)12-2-1-3-16-4-7-18(23)8-5-16/h4-8,11,13,19-20H,1-3,9-10,12,14-15H2.
What are the key properties of 3-(5-chloro-2-pyridinyl)-8-[4-(4-fluorophenyl)butyl]-3,8-diazabicyclo[3.2.1]octane?
3-(5-chloro-2-pyridinyl)-8-[4-(4-fluorophenyl)butyl]-3,8-diazabicyclo[3.2.1]octane has a molecular weight of 373.90 g/mol, XLogP of 4.55, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-2-pyridinyl)-8-[4-(4-fluorophenyl)butyl]-3,8-diazabicyclo[3.2.1]octane is sourced from PubChem (CID 162648426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).