(2R,3R,10bS)-3-(2,2-dimethylpropanoyl)-2-(3-fluorophenyl)-2,3,4,10b-tetrahydropyrrolo[2,1-a]isoquinolin-4-ium-1,1-dicarbonitrile

C25H23FN3O+ — CID 6584373

IUPAC(2R,3R,10bS)-3-(2,2-dimethylpropanoyl)-2-(3-fluorophenyl)-2,3,4,10b-tetrahydropyrrolo[2,1-a]isoquinolin-4-ium-1,1-dicarbonitrile
SMILESCC(C)(C)C(=O)[C@H]1[C@H](c2cccc(F)c2)C(C#N)(C#N)[C@@H]2c3ccccc3C=C[NH+]21
InChIInChI=1S/C25H22FN3O/c1-24(2,3)23(30)21-20(17-8-6-9-18(26)13-17)25(14-27,15-28)22-19-10-5-4-7-16(19)11-12-29(21)22/h4-13,20-22H,1-3H3/p+1/t20-,21+,22-/m0/s1
InChIKeyDGLSJBXQRIXFKY-BDTNDASRSA-O
MW400.48 g/mol
LogP3.55
Rot. Bonds2

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

(2R,3R,10bS)-3-(2,2-dimethylpropanoyl)-2-(3-fluorophenyl)-2,3,4,10b-tetrahydropyrrolo[2,1-a]isoquinolin-4-ium-1,1-dicarbonitrile (PubChem CID 6584373) has the molecular formula C25H23FN3O+ and a molecular weight of 400.48 g/mol. Its IUPAC name is (2R,3R,10bS)-3-(2,2-dimethylpropanoyl)-2-(3-fluorophenyl)-2,3,4,10b-tetrahydropyrrolo[2,1-a]isoquinolin-4-ium-1,1-dicarbonitrile.

Molecular Properties

Compound Name(2R,3R,10bS)-3-(2,2-dimethylpropanoyl)-2-(3-fluorophenyl)-2,3,4,10b-tetrahydropyrrolo[2,1-a]isoquinolin-4-ium-1,1-dicarbonitrile
PubChem CID6584373
Molecular FormulaC25H23FN3O+
Molecular Weight400.48 g/mol
Exact Mass400.18
IUPAC Name(2R,3R,10bS)-3-(2,2-dimethylpropanoyl)-2-(3-fluorophenyl)-2,3,4,10b-tetrahydropyrrolo[2,1-a]isoquinolin-4-ium-1,1-dicarbonitrile
SMILESCC(C)(C)C(=O)[C@H]1[C@H](c2cccc(F)c2)C(C#N)(C#N)[C@@H]2c3ccccc3C=C[NH+]21
InChIInChI=1S/C25H22FN3O/c1-24(2,3)23(30)21-20(17-8-6-9-18(26)13-17)25(14-27,15-28)22-19-10-5-4-7-16(19)11-12-29(21)22/h4-13,20-22H,1-3H3/p+1/t20-,21+,22-/m0/s1
InChIKeyDGLSJBXQRIXFKY-BDTNDASRSA-O
XLogP3.55
TPSA69.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,10bS)-3-(2,2-dimethylpropanoyl)-2-(3-fluorophenyl)-2,3,4,10b-tetrahydropyrrolo[2,1-a]isoquinolin-4-ium-1,1-dicarbonitrile?
The IUPAC name of (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) is (2R,3R,10bS)-3-(2,2-dimethylpropanoyl)-2-(3-fluorophenyl)-2,3,4,10b-tetrahydropyrrolo[2,1-a]isoquinolin-4-ium-1,1-dicarbonitrile.
What is the SMILES notation for (2R,3R,10bS)-3-(2,2-dimethylpropanoyl)-2-(3-fluorophenyl)-2,3,4,10b-tetrahydropyrrolo[2,1-a]isoquinolin-4-ium-1,1-dicarbonitrile?
The canonical SMILES for (2R,3R,10bS)-3-(2,2-dimethylpropanoyl)-2-(3-fluorophenyl)-2,3,4,10b-tetrahydropyrrolo[2,1-a]isoquinolin-4-ium-1,1-dicarbonitrile is CC(C)(C)C(=O)[C@H]1[C@H](c2cccc(F)c2)C(C#N)(C#N)[C@@H]2c3ccccc3C=C[NH+]21.
What is the InChIKey of (2R,3R,10bS)-3-(2,2-dimethylpropanoyl)-2-(3-fluorophenyl)-2,3,4,10b-tetrahydropyrrolo[2,1-a]isoquinolin-4-ium-1,1-dicarbonitrile?
The InChIKey is DGLSJBXQRIXFKY-BDTNDASRSA-O. The full InChI is InChI=1S/C25H22FN3O/c1-24(2,3)23(30)21-20(17-8-6-9-18(26)13-17)25(14-27,15-28)22-19-10-5-4-7-16(19)11-12-29(21)22/h4-13,20-22H,1-3H3/p+1/t20-,21+,22-/m0/s1.
What are the key properties of (2R,3R,10bS)-3-(2,2-dimethylpropanoyl)-2-(3-fluorophenyl)-2,3,4,10b-tetrahydropyrrolo[2,1-a]isoquinolin-4-ium-1,1-dicarbonitrile?
(2R,3R,10bS)-3-(2,2-dimethylpropanoyl)-2-(3-fluorophenyl)-2,3,4,10b-tetrahydropyrrolo[2,1-a]isoquinolin-4-ium-1,1-dicarbonitrile has a molecular weight of 400.48 g/mol, XLogP of 3.55, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,10bS)-3-(2,2-dimethylpropanoyl)-2-(3-fluorophenyl)-2,3,4,10b-tetrahydropyrrolo[2,1-a]isoquinolin-4-ium-1,1-dicarbonitrile is sourced from PubChem (CID 6584373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).