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

C25H22FN3O — CID 3681223

IUPAC3-(2,2-dimethylpropanoyl)-2-(2-fluorophenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarbonitrile
SMILESCC(C)(C)C(=O)C1C(c2ccccc2F)C(C#N)(C#N)C2c3ccccc3C=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
InChIKeyNWFHFVVSRPURLP-UHFFFAOYSA-N
MW399.47 g/mol
LogP4.97
Rot. Bonds2

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

3-(2,2-dimethylpropanoyl)-2-(2-fluorophenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarbonitrile (PubChem CID 3681223) has the molecular formula C25H22FN3O and a molecular weight of 399.47 g/mol. Its IUPAC name is 3-(2,2-dimethylpropanoyl)-2-(2-fluorophenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarbonitrile.

Molecular Properties

Compound Name3-(2,2-dimethylpropanoyl)-2-(2-fluorophenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarbonitrile
PubChem CID3681223
Molecular FormulaC25H22FN3O
Molecular Weight399.47 g/mol
Exact Mass399.17
IUPAC Name3-(2,2-dimethylpropanoyl)-2-(2-fluorophenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarbonitrile
SMILESCC(C)(C)C(=O)C1C(c2ccccc2F)C(C#N)(C#N)C2c3ccccc3C=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
InChIKeyNWFHFVVSRPURLP-UHFFFAOYSA-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

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Frequently Asked Questions

What is the IUPAC name of 3-(2,2-dimethylpropanoyl)-2-(2-fluorophenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarbonitrile?
The IUPAC name of 3-(2,2-dimethylpropanoyl)-2-(2-fluorophenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarbonitrile (CID 3681223) is 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 3-(2,2-dimethylpropanoyl)-2-(2-fluorophenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarbonitrile?
The canonical SMILES for 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)C1C(c2ccccc2F)C(C#N)(C#N)C2c3ccccc3C=CN12.
What is the InChIKey of 3-(2,2-dimethylpropanoyl)-2-(2-fluorophenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarbonitrile?
The InChIKey is NWFHFVVSRPURLP-UHFFFAOYSA-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.
What are the key properties of 3-(2,2-dimethylpropanoyl)-2-(2-fluorophenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarbonitrile?
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 3-(2,2-dimethylpropanoyl)-2-(2-fluorophenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarbonitrile is sourced from PubChem (CID 3681223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).