(2R,3S,10bS)-3-(2,2-dimethylpropanoyl)-2-(2-fluorophenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarbonitrile

C25H22FN3O — CID 1035861

IUPAC(2R,3S,10bS)-3-(2,2-dimethylpropanoyl)-2-(2-fluorophenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarbonitrile
SMILESCC(C)(C)C(=O)[C@@H]1[C@@H](c2ccccc2F)C(C#N)(C#N)[C@@H]2c3ccccc3C=CN12
InChIInChI=1S/C25H22FN3O/c1-24(2,3)23(30)21-20(18-10-6-7-11-19(18)26)25(14-27,15-28)22-17-9-5-4-8-16(17)12-13-29(21)22/h4-13,20-22H,1-3H3/t20-,21+,22+/m1/s1
InChIKeyNWFHFVVSRPURLP-FSSWDIPSSA-N
MW399.47 g/mol
LogP4.97
Rot. Bonds2

About (2R,3S,10bS)-3-(2,2-dimethylpropanoyl)-2-(2-fluorophenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarbonitrile

(2R,3S,10bS)-3-(2,2-dimethylpropanoyl)-2-(2-fluorophenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarbonitrile (PubChem CID 1035861) has the molecular formula C25H22FN3O and a molecular weight of 399.47 g/mol. Its IUPAC name is (2R,3S,10bS)-3-(2,2-dimethylpropanoyl)-2-(2-fluorophenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarbonitrile.

Molecular Properties

Compound Name(2R,3S,10bS)-3-(2,2-dimethylpropanoyl)-2-(2-fluorophenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarbonitrile
PubChem CID1035861
Molecular FormulaC25H22FN3O
Molecular Weight399.47 g/mol
Exact Mass399.17
IUPAC Name(2R,3S,10bS)-3-(2,2-dimethylpropanoyl)-2-(2-fluorophenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarbonitrile
SMILESCC(C)(C)C(=O)[C@@H]1[C@@H](c2ccccc2F)C(C#N)(C#N)[C@@H]2c3ccccc3C=CN12
InChIInChI=1S/C25H22FN3O/c1-24(2,3)23(30)21-20(18-10-6-7-11-19(18)26)25(14-27,15-28)22-17-9-5-4-8-16(17)12-13-29(21)22/h4-13,20-22H,1-3H3/t20-,21+,22+/m1/s1
InChIKeyNWFHFVVSRPURLP-FSSWDIPSSA-N
XLogP4.97
TPSA67.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (2R,3S,10bS)-3-(2,2-dimethylpropanoyl)-2-(2-fluorophenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-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

Frequently Asked Questions

What is the IUPAC name of (2R,3S,10bS)-3-(2,2-dimethylpropanoyl)-2-(2-fluorophenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarbonitrile?
The IUPAC name of (2R,3S,10bS)-3-(2,2-dimethylpropanoyl)-2-(2-fluorophenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarbonitrile (CID 1035861) is (2R,3S,10bS)-3-(2,2-dimethylpropanoyl)-2-(2-fluorophenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarbonitrile.
What is the SMILES notation for (2R,3S,10bS)-3-(2,2-dimethylpropanoyl)-2-(2-fluorophenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarbonitrile?
The canonical SMILES for (2R,3S,10bS)-3-(2,2-dimethylpropanoyl)-2-(2-fluorophenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarbonitrile is CC(C)(C)C(=O)[C@@H]1[C@@H](c2ccccc2F)C(C#N)(C#N)[C@@H]2c3ccccc3C=CN12.
What is the InChIKey of (2R,3S,10bS)-3-(2,2-dimethylpropanoyl)-2-(2-fluorophenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarbonitrile?
The InChIKey is NWFHFVVSRPURLP-FSSWDIPSSA-N. The full InChI is InChI=1S/C25H22FN3O/c1-24(2,3)23(30)21-20(18-10-6-7-11-19(18)26)25(14-27,15-28)22-17-9-5-4-8-16(17)12-13-29(21)22/h4-13,20-22H,1-3H3/t20-,21+,22+/m1/s1.
What are the key properties of (2R,3S,10bS)-3-(2,2-dimethylpropanoyl)-2-(2-fluorophenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarbonitrile?
(2R,3S,10bS)-3-(2,2-dimethylpropanoyl)-2-(2-fluorophenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarbonitrile has a molecular weight of 399.47 g/mol, XLogP of 4.97, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,10bS)-3-(2,2-dimethylpropanoyl)-2-(2-fluorophenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarbonitrile is sourced from PubChem (CID 1035861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).