3-(4-fluorobenzoyl)-2-(3-fluorophenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarbonitrile

C27H17F2N3O — CID 3859113

IUPAC3-(4-fluorobenzoyl)-2-(3-fluorophenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarbonitrile
SMILESN#CC1(C#N)C(c2cccc(F)c2)C(C(=O)c2ccc(F)cc2)N2C=Cc3ccccc3C21
InChIInChI=1S/C27H17F2N3O/c28-20-10-8-18(9-11-20)25(33)24-23(19-5-3-6-21(29)14-19)27(15-30,16-31)26-22-7-2-1-4-17(22)12-13-32(24)26/h1-14,23-24,26H
InChIKeyZCQXDEVYYADLAT-UHFFFAOYSA-N
MW437.45 g/mol
LogP5.37
Rot. Bonds3

About 3-(4-fluorobenzoyl)-2-(3-fluorophenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarbonitrile

3-(4-fluorobenzoyl)-2-(3-fluorophenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarbonitrile (PubChem CID 3859113) has the molecular formula C27H17F2N3O and a molecular weight of 437.45 g/mol. Its IUPAC name is 3-(4-fluorobenzoyl)-2-(3-fluorophenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarbonitrile.

Molecular Properties

Compound Name3-(4-fluorobenzoyl)-2-(3-fluorophenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarbonitrile
PubChem CID3859113
Molecular FormulaC27H17F2N3O
Molecular Weight437.45 g/mol
Exact Mass437.13
IUPAC Name3-(4-fluorobenzoyl)-2-(3-fluorophenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarbonitrile
SMILESN#CC1(C#N)C(c2cccc(F)c2)C(C(=O)c2ccc(F)cc2)N2C=Cc3ccccc3C21
InChIInChI=1S/C27H17F2N3O/c28-20-10-8-18(9-11-20)25(33)24-23(19-5-3-6-21(29)14-19)27(15-30,16-31)26-22-7-2-1-4-17(22)12-13-32(24)26/h1-14,23-24,26H
InChIKeyZCQXDEVYYADLAT-UHFFFAOYSA-N
XLogP5.37
TPSA67.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.45
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorobenzoyl)-2-(3-fluorophenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarbonitrile?
The IUPAC name of 3-(4-fluorobenzoyl)-2-(3-fluorophenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarbonitrile (CID 3859113) is 3-(4-fluorobenzoyl)-2-(3-fluorophenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarbonitrile.
What is the SMILES notation for 3-(4-fluorobenzoyl)-2-(3-fluorophenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarbonitrile?
The canonical SMILES for 3-(4-fluorobenzoyl)-2-(3-fluorophenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarbonitrile is N#CC1(C#N)C(c2cccc(F)c2)C(C(=O)c2ccc(F)cc2)N2C=Cc3ccccc3C21.
What is the InChIKey of 3-(4-fluorobenzoyl)-2-(3-fluorophenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarbonitrile?
The InChIKey is ZCQXDEVYYADLAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H17F2N3O/c28-20-10-8-18(9-11-20)25(33)24-23(19-5-3-6-21(29)14-19)27(15-30,16-31)26-22-7-2-1-4-17(22)12-13-32(24)26/h1-14,23-24,26H.
What are the key properties of 3-(4-fluorobenzoyl)-2-(3-fluorophenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarbonitrile?
3-(4-fluorobenzoyl)-2-(3-fluorophenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarbonitrile has a molecular weight of 437.45 g/mol, XLogP of 5.37, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorobenzoyl)-2-(3-fluorophenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarbonitrile is sourced from PubChem (CID 3859113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).