(2R,3S,10bS)-2-(4-bromo-2-fluorophenyl)-3-(2,2-dimethylpropanoyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarbonitrile

C25H21BrFN3O — CID 129441445

IUPAC(2R,3S,10bS)-2-(4-bromo-2-fluorophenyl)-3-(2,2-dimethylpropanoyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarbonitrile
SMILESCC(C)(C)C(=O)[C@@H]1[C@@H](c2ccc(Br)cc2F)C(C#N)(C#N)[C@@H]2c3ccccc3C=CN12
InChIInChI=1S/C25H21BrFN3O/c1-24(2,3)23(31)21-20(18-9-8-16(26)12-19(18)27)25(13-28,14-29)22-17-7-5-4-6-15(17)10-11-30(21)22/h4-12,20-22H,1-3H3/t20-,21+,22+/m1/s1
InChIKeyZOQGEIWQMCWZFO-FSSWDIPSSA-N
MW478.37 g/mol
LogP5.73
Rot. Bonds2

About (2R,3S,10bS)-2-(4-bromo-2-fluorophenyl)-3-(2,2-dimethylpropanoyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarbonitrile

(2R,3S,10bS)-2-(4-bromo-2-fluorophenyl)-3-(2,2-dimethylpropanoyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarbonitrile (PubChem CID 129441445) has the molecular formula C25H21BrFN3O and a molecular weight of 478.37 g/mol. Its IUPAC name is (2R,3S,10bS)-2-(4-bromo-2-fluorophenyl)-3-(2,2-dimethylpropanoyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarbonitrile.

Molecular Properties

Compound Name(2R,3S,10bS)-2-(4-bromo-2-fluorophenyl)-3-(2,2-dimethylpropanoyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarbonitrile
PubChem CID129441445
Molecular FormulaC25H21BrFN3O
Molecular Weight478.37 g/mol
Exact Mass477.09
IUPAC Name(2R,3S,10bS)-2-(4-bromo-2-fluorophenyl)-3-(2,2-dimethylpropanoyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarbonitrile
SMILESCC(C)(C)C(=O)[C@@H]1[C@@H](c2ccc(Br)cc2F)C(C#N)(C#N)[C@@H]2c3ccccc3C=CN12
InChIInChI=1S/C25H21BrFN3O/c1-24(2,3)23(31)21-20(18-9-8-16(26)12-19(18)27)25(13-28,14-29)22-17-7-5-4-6-15(17)10-11-30(21)22/h4-12,20-22H,1-3H3/t20-,21+,22+/m1/s1
InChIKeyZOQGEIWQMCWZFO-FSSWDIPSSA-N
XLogP5.73
TPSA67.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.37
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (2R,3S,10bS)-2-(4-bromo-2-fluorophenyl)-3-(2,2-dimethylpropanoyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,10bS)-2-(4-bromo-2-fluorophenyl)-3-(2,2-dimethylpropanoyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarbonitrile?
The IUPAC name of (2R,3S,10bS)-2-(4-bromo-2-fluorophenyl)-3-(2,2-dimethylpropanoyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarbonitrile (CID 129441445) is (2R,3S,10bS)-2-(4-bromo-2-fluorophenyl)-3-(2,2-dimethylpropanoyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarbonitrile.
What is the SMILES notation for (2R,3S,10bS)-2-(4-bromo-2-fluorophenyl)-3-(2,2-dimethylpropanoyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarbonitrile?
The canonical SMILES for (2R,3S,10bS)-2-(4-bromo-2-fluorophenyl)-3-(2,2-dimethylpropanoyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarbonitrile is CC(C)(C)C(=O)[C@@H]1[C@@H](c2ccc(Br)cc2F)C(C#N)(C#N)[C@@H]2c3ccccc3C=CN12.
What is the InChIKey of (2R,3S,10bS)-2-(4-bromo-2-fluorophenyl)-3-(2,2-dimethylpropanoyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarbonitrile?
The InChIKey is ZOQGEIWQMCWZFO-FSSWDIPSSA-N. The full InChI is InChI=1S/C25H21BrFN3O/c1-24(2,3)23(31)21-20(18-9-8-16(26)12-19(18)27)25(13-28,14-29)22-17-7-5-4-6-15(17)10-11-30(21)22/h4-12,20-22H,1-3H3/t20-,21+,22+/m1/s1.
What are the key properties of (2R,3S,10bS)-2-(4-bromo-2-fluorophenyl)-3-(2,2-dimethylpropanoyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarbonitrile?
(2R,3S,10bS)-2-(4-bromo-2-fluorophenyl)-3-(2,2-dimethylpropanoyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarbonitrile has a molecular weight of 478.37 g/mol, XLogP of 5.73, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,10bS)-2-(4-bromo-2-fluorophenyl)-3-(2,2-dimethylpropanoyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarbonitrile is sourced from PubChem (CID 129441445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).