8-[bis(2-chlorophenyl)methyl]-3-(6-fluoro-2-pyridinyl)-8-azabicyclo[3.2.1]octane

C25H23Cl2FN2 — CID 56671190

IUPAC8-[bis(2-chlorophenyl)methyl]-3-(6-fluoro-2-pyridinyl)-8-azabicyclo[3.2.1]octane
SMILESFc1cccc(C2CC3CCC(C2)N3C(c2ccccc2Cl)c2ccccc2Cl)n1
InChIInChI=1S/C25H23Cl2FN2/c26-21-8-3-1-6-19(21)25(20-7-2-4-9-22(20)27)30-17-12-13-18(30)15-16(14-17)23-10-5-11-24(28)29-23/h1-11,16-18,25H,12-15H2
InChIKeyCCSVRAYNXZJMEX-UHFFFAOYSA-N
MW441.38 g/mol
LogP7.03
Rot. Bonds4

About 8-[bis(2-chlorophenyl)methyl]-3-(6-fluoro-2-pyridinyl)-8-azabicyclo[3.2.1]octane

8-[bis(2-chlorophenyl)methyl]-3-(6-fluoro-2-pyridinyl)-8-azabicyclo[3.2.1]octane (PubChem CID 56671190) has the molecular formula C25H23Cl2FN2 and a molecular weight of 441.38 g/mol. Its IUPAC name is 8-[bis(2-chlorophenyl)methyl]-3-(6-fluoro-2-pyridinyl)-8-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name8-[bis(2-chlorophenyl)methyl]-3-(6-fluoro-2-pyridinyl)-8-azabicyclo[3.2.1]octane
PubChem CID56671190
Molecular FormulaC25H23Cl2FN2
Molecular Weight441.38 g/mol
Exact Mass440.12
IUPAC Name8-[bis(2-chlorophenyl)methyl]-3-(6-fluoro-2-pyridinyl)-8-azabicyclo[3.2.1]octane
SMILESFc1cccc(C2CC3CCC(C2)N3C(c2ccccc2Cl)c2ccccc2Cl)n1
InChIInChI=1S/C25H23Cl2FN2/c26-21-8-3-1-6-19(21)25(20-7-2-4-9-22(20)27)30-17-12-13-18(30)15-16(14-17)23-10-5-11-24(28)29-23/h1-11,16-18,25H,12-15H2
InChIKeyCCSVRAYNXZJMEX-UHFFFAOYSA-N
XLogP7.03
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.38
LogP ≤ 57.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-[bis(2-chlorophenyl)methyl]-3-(6-fluoro-2-pyridinyl)-8-azabicyclo[3.2.1]octane?
The IUPAC name of 8-[bis(2-chlorophenyl)methyl]-3-(6-fluoro-2-pyridinyl)-8-azabicyclo[3.2.1]octane (CID 56671190) is 8-[bis(2-chlorophenyl)methyl]-3-(6-fluoro-2-pyridinyl)-8-azabicyclo[3.2.1]octane.
What is the SMILES notation for 8-[bis(2-chlorophenyl)methyl]-3-(6-fluoro-2-pyridinyl)-8-azabicyclo[3.2.1]octane?
The canonical SMILES for 8-[bis(2-chlorophenyl)methyl]-3-(6-fluoro-2-pyridinyl)-8-azabicyclo[3.2.1]octane is Fc1cccc(C2CC3CCC(C2)N3C(c2ccccc2Cl)c2ccccc2Cl)n1.
What is the InChIKey of 8-[bis(2-chlorophenyl)methyl]-3-(6-fluoro-2-pyridinyl)-8-azabicyclo[3.2.1]octane?
The InChIKey is CCSVRAYNXZJMEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23Cl2FN2/c26-21-8-3-1-6-19(21)25(20-7-2-4-9-22(20)27)30-17-12-13-18(30)15-16(14-17)23-10-5-11-24(28)29-23/h1-11,16-18,25H,12-15H2.
What are the key properties of 8-[bis(2-chlorophenyl)methyl]-3-(6-fluoro-2-pyridinyl)-8-azabicyclo[3.2.1]octane?
8-[bis(2-chlorophenyl)methyl]-3-(6-fluoro-2-pyridinyl)-8-azabicyclo[3.2.1]octane has a molecular weight of 441.38 g/mol, XLogP of 7.03, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[bis(2-chlorophenyl)methyl]-3-(6-fluoro-2-pyridinyl)-8-azabicyclo[3.2.1]octane is sourced from PubChem (CID 56671190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).