(3-chloro-4-fluorophenyl)-[3-hydroxy-3-[[(5-methyl-2-pyridinyl)methylamino]methyl]-8-azabicyclo[3.2.1]octan-8-yl]methanone

C22H25ClFN3O2 — CID 52948486

IUPAC(3-chloro-4-fluorophenyl)-[3-hydroxy-3-[[(5-methyl-2-pyridinyl)methylamino]methyl]-8-azabicyclo[3.2.1]octan-8-yl]methanone
SMILESCc1ccc(CNCC2(O)CC3CCC(C2)N3C(=O)c2ccc(F)c(Cl)c2)nc1
InChIInChI=1S/C22H25ClFN3O2/c1-14-2-4-16(26-11-14)12-25-13-22(29)9-17-5-6-18(10-22)27(17)21(28)15-3-7-20(24)19(23)8-15/h2-4,7-8,11,17-18,25,29H,5-6,9-10,12-13H2,1H3
InChIKeyASYCJYGZZPSMOK-UHFFFAOYSA-N
MW417.91 g/mol
LogP3.47
Rot. Bonds5

About (3-chloro-4-fluorophenyl)-[3-hydroxy-3-[[(5-methyl-2-pyridinyl)methylamino]methyl]-8-azabicyclo[3.2.1]octan-8-yl]methanone

(3-chloro-4-fluorophenyl)-[3-hydroxy-3-[[(5-methyl-2-pyridinyl)methylamino]methyl]-8-azabicyclo[3.2.1]octan-8-yl]methanone (PubChem CID 52948486) has the molecular formula C22H25ClFN3O2 and a molecular weight of 417.91 g/mol. Its IUPAC name is (3-chloro-4-fluorophenyl)-[3-hydroxy-3-[[(5-methyl-2-pyridinyl)methylamino]methyl]-8-azabicyclo[3.2.1]octan-8-yl]methanone.

Molecular Properties

Compound Name(3-chloro-4-fluorophenyl)-[3-hydroxy-3-[[(5-methyl-2-pyridinyl)methylamino]methyl]-8-azabicyclo[3.2.1]octan-8-yl]methanone
PubChem CID52948486
Molecular FormulaC22H25ClFN3O2
Molecular Weight417.91 g/mol
Exact Mass417.16
IUPAC Name(3-chloro-4-fluorophenyl)-[3-hydroxy-3-[[(5-methyl-2-pyridinyl)methylamino]methyl]-8-azabicyclo[3.2.1]octan-8-yl]methanone
SMILESCc1ccc(CNCC2(O)CC3CCC(C2)N3C(=O)c2ccc(F)c(Cl)c2)nc1
InChIInChI=1S/C22H25ClFN3O2/c1-14-2-4-16(26-11-14)12-25-13-22(29)9-17-5-6-18(10-22)27(17)21(28)15-3-7-20(24)19(23)8-15/h2-4,7-8,11,17-18,25,29H,5-6,9-10,12-13H2,1H3
InChIKeyASYCJYGZZPSMOK-UHFFFAOYSA-N
XLogP3.47
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.91
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3-chloro-4-fluorophenyl)-[3-hydroxy-3-[[(5-methyl-2-pyridinyl)methylamino]methyl]-8-azabicyclo[3.2.1]octan-8-yl]methanone 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-chloro-4-fluorophenyl)-[3-hydroxy-3-[[(5-methyl-2-pyridinyl)methylamino]methyl]-8-azabicyclo[3.2.1]octan-8-yl]methanone?
The IUPAC name of (3-chloro-4-fluorophenyl)-[3-hydroxy-3-[[(5-methyl-2-pyridinyl)methylamino]methyl]-8-azabicyclo[3.2.1]octan-8-yl]methanone (CID 52948486) is (3-chloro-4-fluorophenyl)-[3-hydroxy-3-[[(5-methyl-2-pyridinyl)methylamino]methyl]-8-azabicyclo[3.2.1]octan-8-yl]methanone.
What is the SMILES notation for (3-chloro-4-fluorophenyl)-[3-hydroxy-3-[[(5-methyl-2-pyridinyl)methylamino]methyl]-8-azabicyclo[3.2.1]octan-8-yl]methanone?
The canonical SMILES for (3-chloro-4-fluorophenyl)-[3-hydroxy-3-[[(5-methyl-2-pyridinyl)methylamino]methyl]-8-azabicyclo[3.2.1]octan-8-yl]methanone is Cc1ccc(CNCC2(O)CC3CCC(C2)N3C(=O)c2ccc(F)c(Cl)c2)nc1.
What is the InChIKey of (3-chloro-4-fluorophenyl)-[3-hydroxy-3-[[(5-methyl-2-pyridinyl)methylamino]methyl]-8-azabicyclo[3.2.1]octan-8-yl]methanone?
The InChIKey is ASYCJYGZZPSMOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClFN3O2/c1-14-2-4-16(26-11-14)12-25-13-22(29)9-17-5-6-18(10-22)27(17)21(28)15-3-7-20(24)19(23)8-15/h2-4,7-8,11,17-18,25,29H,5-6,9-10,12-13H2,1H3.
What are the key properties of (3-chloro-4-fluorophenyl)-[3-hydroxy-3-[[(5-methyl-2-pyridinyl)methylamino]methyl]-8-azabicyclo[3.2.1]octan-8-yl]methanone?
(3-chloro-4-fluorophenyl)-[3-hydroxy-3-[[(5-methyl-2-pyridinyl)methylamino]methyl]-8-azabicyclo[3.2.1]octan-8-yl]methanone has a molecular weight of 417.91 g/mol, XLogP of 3.47, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-4-fluorophenyl)-[3-hydroxy-3-[[(5-methyl-2-pyridinyl)methylamino]methyl]-8-azabicyclo[3.2.1]octan-8-yl]methanone is sourced from PubChem (CID 52948486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).