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

C27H17F2N3O — CID 1247590

IUPAC(2R,3R,10bS)-3-(4-fluorobenzoyl)-2-(3-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]1c1cccc(F)c1
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/t23-,24+,26-/m0/s1
InChIKeyZCQXDEVYYADLAT-GSLIJJQTSA-N
MW437.45 g/mol
LogP5.37
Rot. Bonds3

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

(2R,3R,10bS)-3-(4-fluorobenzoyl)-2-(3-fluorophenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarbonitrile (PubChem CID 1247590) 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-(3-fluorophenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarbonitrile.

Molecular Properties

Compound Name(2R,3R,10bS)-3-(4-fluorobenzoyl)-2-(3-fluorophenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarbonitrile
PubChem CID1247590
Molecular FormulaC27H17F2N3O
Molecular Weight437.45 g/mol
Exact Mass437.13
IUPAC Name(2R,3R,10bS)-3-(4-fluorobenzoyl)-2-(3-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]1c1cccc(F)c1
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/t23-,24+,26-/m0/s1
InChIKeyZCQXDEVYYADLAT-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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Frequently Asked Questions

What is the IUPAC name of (2R,3R,10bS)-3-(4-fluorobenzoyl)-2-(3-fluorophenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarbonitrile?
The IUPAC name of (2R,3R,10bS)-3-(4-fluorobenzoyl)-2-(3-fluorophenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarbonitrile (CID 1247590) is (2R,3R,10bS)-3-(4-fluorobenzoyl)-2-(3-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-(3-fluorophenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarbonitrile?
The canonical SMILES for (2R,3R,10bS)-3-(4-fluorobenzoyl)-2-(3-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]1c1cccc(F)c1.
What is the InChIKey of (2R,3R,10bS)-3-(4-fluorobenzoyl)-2-(3-fluorophenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarbonitrile?
The InChIKey is ZCQXDEVYYADLAT-GSLIJJQTSA-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/t23-,24+,26-/m0/s1.
What are the key properties of (2R,3R,10bS)-3-(4-fluorobenzoyl)-2-(3-fluorophenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarbonitrile?
(2R,3R,10bS)-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 (2R,3R,10bS)-3-(4-fluorobenzoyl)-2-(3-fluorophenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarbonitrile is sourced from PubChem (CID 1247590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).