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

C25H22FN3O — CID 1248418

IUPAC(2S,3R,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=CN21
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-/m0/s1
InChIKeyNWFHFVVSRPURLP-BDTNDASRSA-N
MW399.47 g/mol
LogP4.97
Rot. Bonds2

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

(2S,3R,10bS)-3-(2,2-dimethylpropanoyl)-2-(2-fluorophenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarbonitrile (PubChem CID 1248418) has the molecular formula C25H22FN3O and a molecular weight of 399.47 g/mol. Its IUPAC name is (2S,3R,10bS)-3-(2,2-dimethylpropanoyl)-2-(2-fluorophenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarbonitrile.

Molecular Properties

Compound Name(2S,3R,10bS)-3-(2,2-dimethylpropanoyl)-2-(2-fluorophenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarbonitrile
PubChem CID1248418
Molecular FormulaC25H22FN3O
Molecular Weight399.47 g/mol
Exact Mass399.17
IUPAC Name(2S,3R,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=CN21
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-/m0/s1
InChIKeyNWFHFVVSRPURLP-BDTNDASRSA-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 (2S,3R,10bS)-3-(2,2-dimethylpropanoyl)-2-(2-fluorophenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarbonitrile with MolForge

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Related Compounds

CID 3301931
CID 3301931
CID 6732817
CID 6732817
CID 6732833
CID 6732833
CID 7241294
CID 7241294
CID 3859113
CID 3859113
CID 1089656
CID 1089656
CID 1247590
CID 1247590
CID 1247598
CID 1247598
CID 2833760
CID 2833760
CID 3154874
CID 3154874
CID 3156370
CID 3156370
CID 3681223
CID 3681223

Frequently Asked Questions

What is the IUPAC name of (2S,3R,10bS)-3-(2,2-dimethylpropanoyl)-2-(2-fluorophenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarbonitrile?
The IUPAC name of (2S,3R,10bS)-3-(2,2-dimethylpropanoyl)-2-(2-fluorophenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarbonitrile (CID 1248418) is (2S,3R,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 (2S,3R,10bS)-3-(2,2-dimethylpropanoyl)-2-(2-fluorophenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarbonitrile?
The canonical SMILES for (2S,3R,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=CN21.
What is the InChIKey of (2S,3R,10bS)-3-(2,2-dimethylpropanoyl)-2-(2-fluorophenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarbonitrile?
The InChIKey is NWFHFVVSRPURLP-BDTNDASRSA-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-/m0/s1.
What are the key properties of (2S,3R,10bS)-3-(2,2-dimethylpropanoyl)-2-(2-fluorophenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarbonitrile?
(2S,3R,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 (2S,3R,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 1248418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).