4-[[(8R)-6-(3,5-dichlorophenyl)-7-hydroxy-5-oxo-2,3-dihydro-1H-pyrrolizin-8-yl]methyl]benzonitrile

C21H16Cl2N2O2 — CID 54738163

IUPAC4-[[(8R)-6-(3,5-dichlorophenyl)-7-hydroxy-5-oxo-2,3-dihydro-1H-pyrrolizin-8-yl]methyl]benzonitrile
SMILESN#Cc1ccc(C[C@@]23CCCN2C(=O)C(c2cc(Cl)cc(Cl)c2)=C3O)cc1
InChIInChI=1S/C21H16Cl2N2O2/c22-16-8-15(9-17(23)10-16)18-19(26)21(6-1-7-25(21)20(18)27)11-13-2-4-14(12-24)5-3-13/h2-5,8-10,26H,1,6-7,11H2/t21-/m1/s1
InChIKeyDNHIIGPNAMTAHZ-OAQYLSRUSA-N
MW399.28 g/mol
LogP4.75
Rot. Bonds3

About 4-[[(8R)-6-(3,5-dichlorophenyl)-7-hydroxy-5-oxo-2,3-dihydro-1H-pyrrolizin-8-yl]methyl]benzonitrile

4-[[(8R)-6-(3,5-dichlorophenyl)-7-hydroxy-5-oxo-2,3-dihydro-1H-pyrrolizin-8-yl]methyl]benzonitrile (PubChem CID 54738163) has the molecular formula C21H16Cl2N2O2 and a molecular weight of 399.28 g/mol. Its IUPAC name is 4-[[(8R)-6-(3,5-dichlorophenyl)-7-hydroxy-5-oxo-2,3-dihydro-1H-pyrrolizin-8-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[(8R)-6-(3,5-dichlorophenyl)-7-hydroxy-5-oxo-2,3-dihydro-1H-pyrrolizin-8-yl]methyl]benzonitrile
PubChem CID54738163
Molecular FormulaC21H16Cl2N2O2
Molecular Weight399.28 g/mol
Exact Mass398.06
IUPAC Name4-[[(8R)-6-(3,5-dichlorophenyl)-7-hydroxy-5-oxo-2,3-dihydro-1H-pyrrolizin-8-yl]methyl]benzonitrile
SMILESN#Cc1ccc(C[C@@]23CCCN2C(=O)C(c2cc(Cl)cc(Cl)c2)=C3O)cc1
InChIInChI=1S/C21H16Cl2N2O2/c22-16-8-15(9-17(23)10-16)18-19(26)21(6-1-7-25(21)20(18)27)11-13-2-4-14(12-24)5-3-13/h2-5,8-10,26H,1,6-7,11H2/t21-/m1/s1
InChIKeyDNHIIGPNAMTAHZ-OAQYLSRUSA-N
XLogP4.75
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.28
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-[[(8R)-6-(3,5-dichlorophenyl)-7-hydroxy-5-oxo-2,3-dihydro-1H-pyrrolizin-8-yl]methyl]benzonitrile 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 4-[[(8R)-6-(3,5-dichlorophenyl)-7-hydroxy-5-oxo-2,3-dihydro-1H-pyrrolizin-8-yl]methyl]benzonitrile?
The IUPAC name of 4-[[(8R)-6-(3,5-dichlorophenyl)-7-hydroxy-5-oxo-2,3-dihydro-1H-pyrrolizin-8-yl]methyl]benzonitrile (CID 54738163) is 4-[[(8R)-6-(3,5-dichlorophenyl)-7-hydroxy-5-oxo-2,3-dihydro-1H-pyrrolizin-8-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[(8R)-6-(3,5-dichlorophenyl)-7-hydroxy-5-oxo-2,3-dihydro-1H-pyrrolizin-8-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[(8R)-6-(3,5-dichlorophenyl)-7-hydroxy-5-oxo-2,3-dihydro-1H-pyrrolizin-8-yl]methyl]benzonitrile is N#Cc1ccc(C[C@@]23CCCN2C(=O)C(c2cc(Cl)cc(Cl)c2)=C3O)cc1.
What is the InChIKey of 4-[[(8R)-6-(3,5-dichlorophenyl)-7-hydroxy-5-oxo-2,3-dihydro-1H-pyrrolizin-8-yl]methyl]benzonitrile?
The InChIKey is DNHIIGPNAMTAHZ-OAQYLSRUSA-N. The full InChI is InChI=1S/C21H16Cl2N2O2/c22-16-8-15(9-17(23)10-16)18-19(26)21(6-1-7-25(21)20(18)27)11-13-2-4-14(12-24)5-3-13/h2-5,8-10,26H,1,6-7,11H2/t21-/m1/s1.
What are the key properties of 4-[[(8R)-6-(3,5-dichlorophenyl)-7-hydroxy-5-oxo-2,3-dihydro-1H-pyrrolizin-8-yl]methyl]benzonitrile?
4-[[(8R)-6-(3,5-dichlorophenyl)-7-hydroxy-5-oxo-2,3-dihydro-1H-pyrrolizin-8-yl]methyl]benzonitrile has a molecular weight of 399.28 g/mol, XLogP of 4.75, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(8R)-6-(3,5-dichlorophenyl)-7-hydroxy-5-oxo-2,3-dihydro-1H-pyrrolizin-8-yl]methyl]benzonitrile is sourced from PubChem (CID 54738163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).