(1S,2S,3aR)-1-(2,2-dimethylpropanoyl)-2-(4-fluorophenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile

C25H22FN3O — CID 1247598

IUPAC(1S,2S,3aR)-1-(2,2-dimethylpropanoyl)-2-(4-fluorophenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
SMILESCC(C)(C)C(=O)[C@@H]1[C@@H](c2ccc(F)cc2)C(C#N)(C#N)[C@H]2C=Cc3ccccc3N12
InChIInChI=1S/C25H22FN3O/c1-24(2,3)23(30)22-21(17-8-11-18(26)12-9-17)25(14-27,15-28)20-13-10-16-6-4-5-7-19(16)29(20)22/h4-13,20-22H,1-3H3/t20-,21-,22+/m1/s1
InChIKeyQJLPCONQBMYULI-VSKRKVRLSA-N
MW399.47 g/mol
LogP4.84
Rot. Bonds2

About (1S,2S,3aR)-1-(2,2-dimethylpropanoyl)-2-(4-fluorophenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile

(1S,2S,3aR)-1-(2,2-dimethylpropanoyl)-2-(4-fluorophenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile (PubChem CID 1247598) has the molecular formula C25H22FN3O and a molecular weight of 399.47 g/mol. Its IUPAC name is (1S,2S,3aR)-1-(2,2-dimethylpropanoyl)-2-(4-fluorophenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile.

Molecular Properties

Compound Name(1S,2S,3aR)-1-(2,2-dimethylpropanoyl)-2-(4-fluorophenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
PubChem CID1247598
Molecular FormulaC25H22FN3O
Molecular Weight399.47 g/mol
Exact Mass399.17
IUPAC Name(1S,2S,3aR)-1-(2,2-dimethylpropanoyl)-2-(4-fluorophenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile
SMILESCC(C)(C)C(=O)[C@@H]1[C@@H](c2ccc(F)cc2)C(C#N)(C#N)[C@H]2C=Cc3ccccc3N12
InChIInChI=1S/C25H22FN3O/c1-24(2,3)23(30)22-21(17-8-11-18(26)12-9-17)25(14-27,15-28)20-13-10-16-6-4-5-7-19(16)29(20)22/h4-13,20-22H,1-3H3/t20-,21-,22+/m1/s1
InChIKeyQJLPCONQBMYULI-VSKRKVRLSA-N
XLogP4.84
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 ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (1S,2S,3aR)-1-(2,2-dimethylpropanoyl)-2-(4-fluorophenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,3aR)-1-(2,2-dimethylpropanoyl)-2-(4-fluorophenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile?
The IUPAC name of (1S,2S,3aR)-1-(2,2-dimethylpropanoyl)-2-(4-fluorophenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile (CID 1247598) is (1S,2S,3aR)-1-(2,2-dimethylpropanoyl)-2-(4-fluorophenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile.
What is the SMILES notation for (1S,2S,3aR)-1-(2,2-dimethylpropanoyl)-2-(4-fluorophenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile?
The canonical SMILES for (1S,2S,3aR)-1-(2,2-dimethylpropanoyl)-2-(4-fluorophenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile is CC(C)(C)C(=O)[C@@H]1[C@@H](c2ccc(F)cc2)C(C#N)(C#N)[C@H]2C=Cc3ccccc3N12.
What is the InChIKey of (1S,2S,3aR)-1-(2,2-dimethylpropanoyl)-2-(4-fluorophenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile?
The InChIKey is QJLPCONQBMYULI-VSKRKVRLSA-N. The full InChI is InChI=1S/C25H22FN3O/c1-24(2,3)23(30)22-21(17-8-11-18(26)12-9-17)25(14-27,15-28)20-13-10-16-6-4-5-7-19(16)29(20)22/h4-13,20-22H,1-3H3/t20-,21-,22+/m1/s1.
What are the key properties of (1S,2S,3aR)-1-(2,2-dimethylpropanoyl)-2-(4-fluorophenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile?
(1S,2S,3aR)-1-(2,2-dimethylpropanoyl)-2-(4-fluorophenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile has a molecular weight of 399.47 g/mol, XLogP of 4.84, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3aR)-1-(2,2-dimethylpropanoyl)-2-(4-fluorophenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile is sourced from PubChem (CID 1247598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).