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

C27H17F2N3O — CID 5286273

IUPAC(2R,3R,10bS)-3-(4-fluorobenzoyl)-2-(4-fluorophenyl)-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]1c1ccc(F)cc1
InChIInChI=1S/C27H17F2N3O/c28-20-9-5-18(6-10-20)23-24(25(33)19-7-11-21(29)12-8-19)32-14-13-17-3-1-2-4-22(17)26(32)27(23,15-30)16-31/h1-14,23-24,26H/t23-,24+,26-/m0/s1
InChIKeyAYNMENWBYFWJAX-GSLIJJQTSA-N
MW437.45 g/mol
LogP5.37
Rot. Bonds3

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

(2R,3R,10bS)-3-(4-fluorobenzoyl)-2-(4-fluorophenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarbonitrile (PubChem CID 5286273) has the molecular formula C27H17F2N3O and a molecular weight of 437.45 g/mol. Its IUPAC name is (2R,3R,10bS)-3-(4-fluorobenzoyl)-2-(4-fluorophenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarbonitrile.

Molecular Properties

Compound Name(2R,3R,10bS)-3-(4-fluorobenzoyl)-2-(4-fluorophenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarbonitrile
PubChem CID5286273
Molecular FormulaC27H17F2N3O
Molecular Weight437.45 g/mol
Exact Mass437.13
IUPAC Name(2R,3R,10bS)-3-(4-fluorobenzoyl)-2-(4-fluorophenyl)-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]1c1ccc(F)cc1
InChIInChI=1S/C27H17F2N3O/c28-20-9-5-18(6-10-20)23-24(25(33)19-7-11-21(29)12-8-19)32-14-13-17-3-1-2-4-22(17)26(32)27(23,15-30)16-31/h1-14,23-24,26H/t23-,24+,26-/m0/s1
InChIKeyAYNMENWBYFWJAX-GSLIJJQTSA-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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Related Compounds

(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
(2S,3R,10bS)-1,1-dicyano-2-(4-fluorophenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-3-carboxamide
CID 6582789
(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
(2R,3R,10bS)-3-(4-fluorobenzoyl)-2-thiophen-2-yl-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarbonitrile
CID 29168469
3-(4-ethylbenzoyl)-2-phenyl-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarbonitrile
CID 3310136
3-benzoyl-2-thiophen-3-yl-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarbonitrile
CID 5022170
methyl 4-(3-acetyl-1,1-dicyano-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinolin-2-yl)benzoate
CID 3154906
(2S,3S,10bR)-3-benzoyl-2-(3,5-dimethoxyphenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarbonitrile
CID 1215669
3-(3,4-dimethoxybenzoyl)-2-(4-methoxyphenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarbonitrile
CID 3804118
(2S,3R,10bR)-3-(2,2-dimethylpropanoyl)-2-(3-fluorophenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarbonitrile
CID 7758742

Frequently Asked Questions

What is the IUPAC name of (2R,3R,10bS)-3-(4-fluorobenzoyl)-2-(4-fluorophenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarbonitrile?
The IUPAC name of (2R,3R,10bS)-3-(4-fluorobenzoyl)-2-(4-fluorophenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarbonitrile (CID 5286273) is (2R,3R,10bS)-3-(4-fluorobenzoyl)-2-(4-fluorophenyl)-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-(4-fluorophenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarbonitrile?
The canonical SMILES for (2R,3R,10bS)-3-(4-fluorobenzoyl)-2-(4-fluorophenyl)-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]1c1ccc(F)cc1.
What is the InChIKey of (2R,3R,10bS)-3-(4-fluorobenzoyl)-2-(4-fluorophenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarbonitrile?
The InChIKey is AYNMENWBYFWJAX-GSLIJJQTSA-N. The full InChI is InChI=1S/C27H17F2N3O/c28-20-9-5-18(6-10-20)23-24(25(33)19-7-11-21(29)12-8-19)32-14-13-17-3-1-2-4-22(17)26(32)27(23,15-30)16-31/h1-14,23-24,26H/t23-,24+,26-/m0/s1.
What are the key properties of (2R,3R,10bS)-3-(4-fluorobenzoyl)-2-(4-fluorophenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarbonitrile?
(2R,3R,10bS)-3-(4-fluorobenzoyl)-2-(4-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 (2R,3R,10bS)-3-(4-fluorobenzoyl)-2-(4-fluorophenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarbonitrile is sourced from PubChem (CID 5286273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).