(2R,3R,10bS)-3-(4-fluorobenzoyl)-2-thiophen-2-yl-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarbonitrile

C25H16FN3OS — CID 29168469

IUPAC(2R,3R,10bS)-3-(4-fluorobenzoyl)-2-thiophen-2-yl-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarbonitrile
SMILESN#CC1(C#N)[C@@H]2c3ccccc3C=CN2[C@@H](C(=O)c2ccc(F)cc2)[C@@H]1c1cccs1
InChIInChI=1S/C25H16FN3OS/c26-18-9-7-17(8-10-18)23(30)22-21(20-6-3-13-31-20)25(14-27,15-28)24-19-5-2-1-4-16(19)11-12-29(22)24/h1-13,21-22,24H/t21-,22+,24-/m0/s1
InChIKeyQZNUVBSFMIMCKU-ZDXQCDESSA-N
MW425.49 g/mol
LogP5.30
Rot. Bonds3

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

(2R,3R,10bS)-3-(4-fluorobenzoyl)-2-thiophen-2-yl-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarbonitrile (PubChem CID 29168469) has the molecular formula C25H16FN3OS and a molecular weight of 425.49 g/mol. Its IUPAC name is (2R,3R,10bS)-3-(4-fluorobenzoyl)-2-thiophen-2-yl-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarbonitrile.

Molecular Properties

Compound Name(2R,3R,10bS)-3-(4-fluorobenzoyl)-2-thiophen-2-yl-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarbonitrile
PubChem CID29168469
Molecular FormulaC25H16FN3OS
Molecular Weight425.49 g/mol
Exact Mass425.10
IUPAC Name(2R,3R,10bS)-3-(4-fluorobenzoyl)-2-thiophen-2-yl-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarbonitrile
SMILESN#CC1(C#N)[C@@H]2c3ccccc3C=CN2[C@@H](C(=O)c2ccc(F)cc2)[C@@H]1c1cccs1
InChIInChI=1S/C25H16FN3OS/c26-18-9-7-17(8-10-18)23(30)22-21(20-6-3-13-31-20)25(14-27,15-28)24-19-5-2-1-4-16(19)11-12-29(22)24/h1-13,21-22,24H/t21-,22+,24-/m0/s1
InChIKeyQZNUVBSFMIMCKU-ZDXQCDESSA-N
XLogP5.30
TPSA67.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.49
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (2R,3R,10bS)-3-(4-fluorobenzoyl)-2-thiophen-2-yl-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarbonitrile with MolForge

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Related Compounds

(2R,3R,10bS)-3-(4-fluorobenzoyl)-2-(4-fluorophenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarbonitrile
CID 5286273
(2R,3R,10bS)-3-(4-fluorobenzoyl)-2-(4-methoxyphenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarbonitrile
CID 17386989
(2S,3S,10bS)-3-benzoyl-2-phenyl-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarbonitrile
CID 7039555
3-benzoyl-2-thiophen-3-yl-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarbonitrile
CID 5022170
(2S,3S,10bR)-3-(3,4-dimethoxybenzoyl)-2-(4-fluorophenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarbonitrile
CID 6350717
(2R,3R,10bS)-3-(3,4-dimethoxybenzoyl)-2-(4-fluorophenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarbonitrile
CID 6566381
(2S,3R,10bS)-1,1-dicyano-2-(4-fluorophenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-3-carboxamide
CID 6582789
3-(4-ethylbenzoyl)-2-phenyl-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarbonitrile
CID 3310136
(2S,3S,10bR)-3-benzoyl-2-(3,5-dimethoxyphenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarbonitrile
CID 1215669
(2R,3S,10bS)-3-(2,2-dimethylpropanoyl)-2-(2-fluorophenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarbonitrile
CID 1035861
(2S,3R,10bS)-3-(adamantane-1-carbonyl)-2-(2-fluorophenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarbonitrile
CID 11946707
(2R,3S,10bR)-3-(adamantane-1-carbonyl)-2-(2-fluorophenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarbonitrile
CID 26916234

Frequently Asked Questions

What is the IUPAC name of (2R,3R,10bS)-3-(4-fluorobenzoyl)-2-thiophen-2-yl-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarbonitrile?
The IUPAC name of (2R,3R,10bS)-3-(4-fluorobenzoyl)-2-thiophen-2-yl-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarbonitrile (CID 29168469) is (2R,3R,10bS)-3-(4-fluorobenzoyl)-2-thiophen-2-yl-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarbonitrile.
What is the SMILES notation for (2R,3R,10bS)-3-(4-fluorobenzoyl)-2-thiophen-2-yl-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarbonitrile?
The canonical SMILES for (2R,3R,10bS)-3-(4-fluorobenzoyl)-2-thiophen-2-yl-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarbonitrile is N#CC1(C#N)[C@@H]2c3ccccc3C=CN2[C@@H](C(=O)c2ccc(F)cc2)[C@@H]1c1cccs1.
What is the InChIKey of (2R,3R,10bS)-3-(4-fluorobenzoyl)-2-thiophen-2-yl-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarbonitrile?
The InChIKey is QZNUVBSFMIMCKU-ZDXQCDESSA-N. The full InChI is InChI=1S/C25H16FN3OS/c26-18-9-7-17(8-10-18)23(30)22-21(20-6-3-13-31-20)25(14-27,15-28)24-19-5-2-1-4-16(19)11-12-29(22)24/h1-13,21-22,24H/t21-,22+,24-/m0/s1.
What are the key properties of (2R,3R,10bS)-3-(4-fluorobenzoyl)-2-thiophen-2-yl-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarbonitrile?
(2R,3R,10bS)-3-(4-fluorobenzoyl)-2-thiophen-2-yl-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarbonitrile has a molecular weight of 425.49 g/mol, XLogP of 5.30, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,10bS)-3-(4-fluorobenzoyl)-2-thiophen-2-yl-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarbonitrile is sourced from PubChem (CID 29168469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).