(2R,3S,10bR)-3-acetyl-2-(4-fluorophenyl)-2,3,4,10b-tetrahydropyrrolo[2,1-a]isoquinolin-4-ium-1,1-dicarbonitrile

C22H17FN3O+ — CID 7242336

IUPAC(2R,3S,10bR)-3-acetyl-2-(4-fluorophenyl)-2,3,4,10b-tetrahydropyrrolo[2,1-a]isoquinolin-4-ium-1,1-dicarbonitrile
SMILESCC(=O)[C@@H]1[C@H](c2ccc(F)cc2)C(C#N)(C#N)[C@H]2c3ccccc3C=C[NH+]12
InChIInChI=1S/C22H16FN3O/c1-14(27)20-19(16-6-8-17(23)9-7-16)22(12-24,13-25)21-18-5-3-2-4-15(18)10-11-26(20)21/h2-11,19-21H,1H3/p+1/t19-,20+,21+/m0/s1
InChIKeyNURNUALDLDBKNZ-PWRODBHTSA-O
MW358.40 g/mol
LogP2.52
Rot. Bonds2

About (2R,3S,10bR)-3-acetyl-2-(4-fluorophenyl)-2,3,4,10b-tetrahydropyrrolo[2,1-a]isoquinolin-4-ium-1,1-dicarbonitrile

(2R,3S,10bR)-3-acetyl-2-(4-fluorophenyl)-2,3,4,10b-tetrahydropyrrolo[2,1-a]isoquinolin-4-ium-1,1-dicarbonitrile (PubChem CID 7242336) has the molecular formula C22H17FN3O+ and a molecular weight of 358.40 g/mol. Its IUPAC name is (2R,3S,10bR)-3-acetyl-2-(4-fluorophenyl)-2,3,4,10b-tetrahydropyrrolo[2,1-a]isoquinolin-4-ium-1,1-dicarbonitrile.

Molecular Properties

Compound Name(2R,3S,10bR)-3-acetyl-2-(4-fluorophenyl)-2,3,4,10b-tetrahydropyrrolo[2,1-a]isoquinolin-4-ium-1,1-dicarbonitrile
PubChem CID7242336
Molecular FormulaC22H17FN3O+
Molecular Weight358.40 g/mol
Exact Mass358.14
IUPAC Name(2R,3S,10bR)-3-acetyl-2-(4-fluorophenyl)-2,3,4,10b-tetrahydropyrrolo[2,1-a]isoquinolin-4-ium-1,1-dicarbonitrile
SMILESCC(=O)[C@@H]1[C@H](c2ccc(F)cc2)C(C#N)(C#N)[C@H]2c3ccccc3C=C[NH+]12
InChIInChI=1S/C22H16FN3O/c1-14(27)20-19(16-6-8-17(23)9-7-16)22(12-24,13-25)21-18-5-3-2-4-15(18)10-11-26(20)21/h2-11,19-21H,1H3/p+1/t19-,20+,21+/m0/s1
InChIKeyNURNUALDLDBKNZ-PWRODBHTSA-O
XLogP2.52
TPSA69.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.40
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2R,3S,10bR)-3-acetyl-2-(4-fluorophenyl)-2,3,4,10b-tetrahydropyrrolo[2,1-a]isoquinolin-4-ium-1,1-dicarbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R,3R,10bS)-3-(2,2-dimethylpropanoyl)-2-(3-fluorophenyl)-2,3,4,10b-tetrahydropyrrolo[2,1-a]isoquinolin-4-ium-1,1-dicarbonitrile
CID 6584373
(2R,3R,10bS)-1,1-dicyano-2-(3-iodophenyl)-2,3,4,10b-tetrahydropyrrolo[2,1-a]isoquinolin-4-ium-3-carboxamide
CID 11946701
(2S,3S,10bR)-1,1-dicyano-2-(3,4-dimethoxyphenyl)-2,3,4,10b-tetrahydropyrrolo[2,1-a]isoquinolin-4-ium-3-carboxamide
CID 7524407
(2R,3R,10bS)-1,1-dicyano-2-[2-(trifluoromethyl)phenyl]-2,3,4,10b-tetrahydropyrrolo[2,1-a]isoquinolin-4-ium-3-carboxamide
CID 11890058
(2R,3R,10bS)-1,1-dicyano-2-(furan-2-yl)-2,3,4,10b-tetrahydropyrrolo[2,1-a]isoquinolin-4-ium-3-carboxamide
CID 2020528
(2S,3R,10bS)-1,1-dicyano-2-(4-fluorophenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-3-carboxamide
CID 6582789
(2R,3R,10bS)-3-(adamantane-1-carbonyl)-2-(3-methoxyphenyl)-2,3,4,10b-tetrahydropyrrolo[2,1-a]isoquinolin-4-ium-1,1-dicarbonitrile
CID 11946713
(2R,3R,10bS)-3-(4-fluorobenzoyl)-2-(4-fluorophenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarbonitrile
CID 5286273
(1S,2S,3aR)-1-acetyl-2-(4-fluorophenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
CID 5285731
(2R,3R,10bS)-3-(4-fluorobenzoyl)-2-(4-methoxyphenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarbonitrile
CID 17386989
dimethyl 5,5-dicyano-4-(4-fluorophenyl)-6-(4-methylphenyl)-2-oxocyclohexane-1,3-dicarboxylate
CID 75662854
(2S,3S,10bR)-3-(3,4-dimethoxybenzoyl)-2-(4-fluorophenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarbonitrile
CID 6350717

Frequently Asked Questions

What is the IUPAC name of (2R,3S,10bR)-3-acetyl-2-(4-fluorophenyl)-2,3,4,10b-tetrahydropyrrolo[2,1-a]isoquinolin-4-ium-1,1-dicarbonitrile?
The IUPAC name of (2R,3S,10bR)-3-acetyl-2-(4-fluorophenyl)-2,3,4,10b-tetrahydropyrrolo[2,1-a]isoquinolin-4-ium-1,1-dicarbonitrile (CID 7242336) is (2R,3S,10bR)-3-acetyl-2-(4-fluorophenyl)-2,3,4,10b-tetrahydropyrrolo[2,1-a]isoquinolin-4-ium-1,1-dicarbonitrile.
What is the SMILES notation for (2R,3S,10bR)-3-acetyl-2-(4-fluorophenyl)-2,3,4,10b-tetrahydropyrrolo[2,1-a]isoquinolin-4-ium-1,1-dicarbonitrile?
The canonical SMILES for (2R,3S,10bR)-3-acetyl-2-(4-fluorophenyl)-2,3,4,10b-tetrahydropyrrolo[2,1-a]isoquinolin-4-ium-1,1-dicarbonitrile is CC(=O)[C@@H]1[C@H](c2ccc(F)cc2)C(C#N)(C#N)[C@H]2c3ccccc3C=C[NH+]12.
What is the InChIKey of (2R,3S,10bR)-3-acetyl-2-(4-fluorophenyl)-2,3,4,10b-tetrahydropyrrolo[2,1-a]isoquinolin-4-ium-1,1-dicarbonitrile?
The InChIKey is NURNUALDLDBKNZ-PWRODBHTSA-O. The full InChI is InChI=1S/C22H16FN3O/c1-14(27)20-19(16-6-8-17(23)9-7-16)22(12-24,13-25)21-18-5-3-2-4-15(18)10-11-26(20)21/h2-11,19-21H,1H3/p+1/t19-,20+,21+/m0/s1.
What are the key properties of (2R,3S,10bR)-3-acetyl-2-(4-fluorophenyl)-2,3,4,10b-tetrahydropyrrolo[2,1-a]isoquinolin-4-ium-1,1-dicarbonitrile?
(2R,3S,10bR)-3-acetyl-2-(4-fluorophenyl)-2,3,4,10b-tetrahydropyrrolo[2,1-a]isoquinolin-4-ium-1,1-dicarbonitrile has a molecular weight of 358.40 g/mol, XLogP of 2.52, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,10bR)-3-acetyl-2-(4-fluorophenyl)-2,3,4,10b-tetrahydropyrrolo[2,1-a]isoquinolin-4-ium-1,1-dicarbonitrile is sourced from PubChem (CID 7242336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).