8-[(3-chloro-4-fluorophenyl)methyl]-3-(5-chloro-3-pyridinyl)-8-azabicyclo[3.2.1]octane-3-carbonitrile

C20H18Cl2FN3 — CID 70025414

IUPAC8-[(3-chloro-4-fluorophenyl)methyl]-3-(5-chloro-3-pyridinyl)-8-azabicyclo[3.2.1]octane-3-carbonitrile
SMILESN#CC1(c2cncc(Cl)c2)CC2CCC(C1)N2Cc1ccc(F)c(Cl)c1
InChIInChI=1S/C20H18Cl2FN3/c21-15-6-14(9-25-10-15)20(12-24)7-16-2-3-17(8-20)26(16)11-13-1-4-19(23)18(22)5-13/h1,4-6,9-10,16-17H,2-3,7-8,11H2
InChIKeyAQHQHYNGWSQNFP-UHFFFAOYSA-N
MW390.29 g/mol
LogP5.12
Rot. Bonds3

About 8-[(3-chloro-4-fluorophenyl)methyl]-3-(5-chloro-3-pyridinyl)-8-azabicyclo[3.2.1]octane-3-carbonitrile

8-[(3-chloro-4-fluorophenyl)methyl]-3-(5-chloro-3-pyridinyl)-8-azabicyclo[3.2.1]octane-3-carbonitrile (PubChem CID 70025414) has the molecular formula C20H18Cl2FN3 and a molecular weight of 390.29 g/mol. Its IUPAC name is 8-[(3-chloro-4-fluorophenyl)methyl]-3-(5-chloro-3-pyridinyl)-8-azabicyclo[3.2.1]octane-3-carbonitrile.

Molecular Properties

Compound Name8-[(3-chloro-4-fluorophenyl)methyl]-3-(5-chloro-3-pyridinyl)-8-azabicyclo[3.2.1]octane-3-carbonitrile
PubChem CID70025414
Molecular FormulaC20H18Cl2FN3
Molecular Weight390.29 g/mol
Exact Mass389.09
IUPAC Name8-[(3-chloro-4-fluorophenyl)methyl]-3-(5-chloro-3-pyridinyl)-8-azabicyclo[3.2.1]octane-3-carbonitrile
SMILESN#CC1(c2cncc(Cl)c2)CC2CCC(C1)N2Cc1ccc(F)c(Cl)c1
InChIInChI=1S/C20H18Cl2FN3/c21-15-6-14(9-25-10-15)20(12-24)7-16-2-3-17(8-20)26(16)11-13-1-4-19(23)18(22)5-13/h1,4-6,9-10,16-17H,2-3,7-8,11H2
InChIKeyAQHQHYNGWSQNFP-UHFFFAOYSA-N
XLogP5.12
TPSA39.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.29
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 8-[(3-chloro-4-fluorophenyl)methyl]-3-(5-chloro-3-pyridinyl)-8-azabicyclo[3.2.1]octane-3-carbonitrile?
The IUPAC name of 8-[(3-chloro-4-fluorophenyl)methyl]-3-(5-chloro-3-pyridinyl)-8-azabicyclo[3.2.1]octane-3-carbonitrile (CID 70025414) is 8-[(3-chloro-4-fluorophenyl)methyl]-3-(5-chloro-3-pyridinyl)-8-azabicyclo[3.2.1]octane-3-carbonitrile.
What is the SMILES notation for 8-[(3-chloro-4-fluorophenyl)methyl]-3-(5-chloro-3-pyridinyl)-8-azabicyclo[3.2.1]octane-3-carbonitrile?
The canonical SMILES for 8-[(3-chloro-4-fluorophenyl)methyl]-3-(5-chloro-3-pyridinyl)-8-azabicyclo[3.2.1]octane-3-carbonitrile is N#CC1(c2cncc(Cl)c2)CC2CCC(C1)N2Cc1ccc(F)c(Cl)c1.
What is the InChIKey of 8-[(3-chloro-4-fluorophenyl)methyl]-3-(5-chloro-3-pyridinyl)-8-azabicyclo[3.2.1]octane-3-carbonitrile?
The InChIKey is AQHQHYNGWSQNFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18Cl2FN3/c21-15-6-14(9-25-10-15)20(12-24)7-16-2-3-17(8-20)26(16)11-13-1-4-19(23)18(22)5-13/h1,4-6,9-10,16-17H,2-3,7-8,11H2.
What are the key properties of 8-[(3-chloro-4-fluorophenyl)methyl]-3-(5-chloro-3-pyridinyl)-8-azabicyclo[3.2.1]octane-3-carbonitrile?
8-[(3-chloro-4-fluorophenyl)methyl]-3-(5-chloro-3-pyridinyl)-8-azabicyclo[3.2.1]octane-3-carbonitrile has a molecular weight of 390.29 g/mol, XLogP of 5.12, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(3-chloro-4-fluorophenyl)methyl]-3-(5-chloro-3-pyridinyl)-8-azabicyclo[3.2.1]octane-3-carbonitrile is sourced from PubChem (CID 70025414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).