(3aS,9bR)-2-benzyl-9-fluoro-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carbonitrile

C19H17FN2O — CID 126455387

IUPAC(3aS,9bR)-2-benzyl-9-fluoro-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carbonitrile
SMILESN#C[C@]12COc3cccc(F)c3[C@@H]1CN(Cc1ccccc1)C2
InChIInChI=1S/C19H17FN2O/c20-16-7-4-8-17-18(16)15-10-22(9-14-5-2-1-3-6-14)12-19(15,11-21)13-23-17/h1-8,15H,9-10,12-13H2/t15-,19-/m0/s1
InChIKeyNUOXHMCWCKVXCG-KXBFYZLASA-N
MW308.36 g/mol
LogP3.33
Rot. Bonds2

About (3aS,9bR)-2-benzyl-9-fluoro-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carbonitrile

(3aS,9bR)-2-benzyl-9-fluoro-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carbonitrile (PubChem CID 126455387) has the molecular formula C19H17FN2O and a molecular weight of 308.36 g/mol. Its IUPAC name is (3aS,9bR)-2-benzyl-9-fluoro-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carbonitrile.

Molecular Properties

Compound Name(3aS,9bR)-2-benzyl-9-fluoro-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carbonitrile
PubChem CID126455387
Molecular FormulaC19H17FN2O
Molecular Weight308.36 g/mol
Exact Mass308.13
IUPAC Name(3aS,9bR)-2-benzyl-9-fluoro-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carbonitrile
SMILESN#C[C@]12COc3cccc(F)c3[C@@H]1CN(Cc1ccccc1)C2
InChIInChI=1S/C19H17FN2O/c20-16-7-4-8-17-18(16)15-10-22(9-14-5-2-1-3-6-14)12-19(15,11-21)13-23-17/h1-8,15H,9-10,12-13H2/t15-,19-/m0/s1
InChIKeyNUOXHMCWCKVXCG-KXBFYZLASA-N
XLogP3.33
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.36
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3aS,9bR)-2-benzyl-9-fluoro-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carbonitrile 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 (3aS,9bR)-2-benzyl-9-fluoro-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carbonitrile?
The IUPAC name of (3aS,9bR)-2-benzyl-9-fluoro-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carbonitrile (CID 126455387) is (3aS,9bR)-2-benzyl-9-fluoro-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carbonitrile.
What is the SMILES notation for (3aS,9bR)-2-benzyl-9-fluoro-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carbonitrile?
The canonical SMILES for (3aS,9bR)-2-benzyl-9-fluoro-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carbonitrile is N#C[C@]12COc3cccc(F)c3[C@@H]1CN(Cc1ccccc1)C2.
What is the InChIKey of (3aS,9bR)-2-benzyl-9-fluoro-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carbonitrile?
The InChIKey is NUOXHMCWCKVXCG-KXBFYZLASA-N. The full InChI is InChI=1S/C19H17FN2O/c20-16-7-4-8-17-18(16)15-10-22(9-14-5-2-1-3-6-14)12-19(15,11-21)13-23-17/h1-8,15H,9-10,12-13H2/t15-,19-/m0/s1.
What are the key properties of (3aS,9bR)-2-benzyl-9-fluoro-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carbonitrile?
(3aS,9bR)-2-benzyl-9-fluoro-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carbonitrile has a molecular weight of 308.36 g/mol, XLogP of 3.33, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,9bR)-2-benzyl-9-fluoro-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carbonitrile is sourced from PubChem (CID 126455387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).