3-[[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]-1H-quinolin-2-one

C24H26FN3O — CID 72884772

IUPAC3-[[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]-1H-quinolin-2-one
SMILESO=c1[nH]c2ccccc2cc1CN1C[C@H]2CC[C@@H]1CN(Cc1ccc(F)cc1)C2
InChIInChI=1S/C24H26FN3O/c25-21-8-5-17(6-9-21)12-27-13-18-7-10-22(16-27)28(14-18)15-20-11-19-3-1-2-4-23(19)26-24(20)29/h1-6,8-9,11,18,22H,7,10,12-16H2,(H,26,29)/t18-,22+/m0/s1
InChIKeyIRKXYFKDIVIUJH-PGRDOPGGSA-N
MW391.49 g/mol
LogP3.76
Rot. Bonds4

About 3-[[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]-1H-quinolin-2-one

3-[[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]-1H-quinolin-2-one (PubChem CID 72884772) has the molecular formula C24H26FN3O and a molecular weight of 391.49 g/mol. Its IUPAC name is 3-[[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]-1H-quinolin-2-one
PubChem CID72884772
Molecular FormulaC24H26FN3O
Molecular Weight391.49 g/mol
Exact Mass391.21
IUPAC Name3-[[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]-1H-quinolin-2-one
SMILESO=c1[nH]c2ccccc2cc1CN1C[C@H]2CC[C@@H]1CN(Cc1ccc(F)cc1)C2
InChIInChI=1S/C24H26FN3O/c25-21-8-5-17(6-9-21)12-27-13-18-7-10-22(16-27)28(14-18)15-20-11-19-3-1-2-4-23(19)26-24(20)29/h1-6,8-9,11,18,22H,7,10,12-16H2,(H,26,29)/t18-,22+/m0/s1
InChIKeyIRKXYFKDIVIUJH-PGRDOPGGSA-N
XLogP3.76
TPSA39.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.49
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-[[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]-1H-quinolin-2-one 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-[[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]-1H-quinolin-2-one?
The IUPAC name of 3-[[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]-1H-quinolin-2-one (CID 72884772) is 3-[[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]-1H-quinolin-2-one.
What is the SMILES notation for 3-[[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]-1H-quinolin-2-one?
The canonical SMILES for 3-[[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]-1H-quinolin-2-one is O=c1[nH]c2ccccc2cc1CN1C[C@H]2CC[C@@H]1CN(Cc1ccc(F)cc1)C2.
What is the InChIKey of 3-[[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]-1H-quinolin-2-one?
The InChIKey is IRKXYFKDIVIUJH-PGRDOPGGSA-N. The full InChI is InChI=1S/C24H26FN3O/c25-21-8-5-17(6-9-21)12-27-13-18-7-10-22(16-27)28(14-18)15-20-11-19-3-1-2-4-23(19)26-24(20)29/h1-6,8-9,11,18,22H,7,10,12-16H2,(H,26,29)/t18-,22+/m0/s1.
What are the key properties of 3-[[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]-1H-quinolin-2-one?
3-[[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]-1H-quinolin-2-one has a molecular weight of 391.49 g/mol, XLogP of 3.76, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]-1H-quinolin-2-one is sourced from PubChem (CID 72884772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).