(2R,3S,10bR)-3-acetyl-2-(2,4-difluorophenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarbonitrile

C22H15F2N3O — CID 1002405

IUPAC(2R,3S,10bR)-3-acetyl-2-(2,4-difluorophenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarbonitrile
SMILESCC(=O)[C@@H]1[C@@H](c2ccc(F)cc2F)C(C#N)(C#N)[C@H]2c3ccccc3C=CN12
InChIInChI=1S/C22H15F2N3O/c1-13(28)20-19(17-7-6-15(23)10-18(17)24)22(11-25,12-26)21-16-5-3-2-4-14(16)8-9-27(20)21/h2-10,19-21H,1H3/t19-,20-,21-/m1/s1
InChIKeyKNONFVJMISTVFL-NJDAHSKKSA-N
MW375.38 g/mol
LogP4.08
Rot. Bonds2

About (2R,3S,10bR)-3-acetyl-2-(2,4-difluorophenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarbonitrile

(2R,3S,10bR)-3-acetyl-2-(2,4-difluorophenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarbonitrile (PubChem CID 1002405) has the molecular formula C22H15F2N3O and a molecular weight of 375.38 g/mol. Its IUPAC name is (2R,3S,10bR)-3-acetyl-2-(2,4-difluorophenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarbonitrile.

Molecular Properties

Compound Name(2R,3S,10bR)-3-acetyl-2-(2,4-difluorophenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarbonitrile
PubChem CID1002405
Molecular FormulaC22H15F2N3O
Molecular Weight375.38 g/mol
Exact Mass375.12
IUPAC Name(2R,3S,10bR)-3-acetyl-2-(2,4-difluorophenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarbonitrile
SMILESCC(=O)[C@@H]1[C@@H](c2ccc(F)cc2F)C(C#N)(C#N)[C@H]2c3ccccc3C=CN12
InChIInChI=1S/C22H15F2N3O/c1-13(28)20-19(17-7-6-15(23)10-18(17)24)22(11-25,12-26)21-16-5-3-2-4-14(16)8-9-27(20)21/h2-10,19-21H,1H3/t19-,20-,21-/m1/s1
InChIKeyKNONFVJMISTVFL-NJDAHSKKSA-N
XLogP4.08
TPSA67.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.38
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (2R,3S,10bR)-3-acetyl-2-(2,4-difluorophenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,10bR)-3-acetyl-2-(2,4-difluorophenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarbonitrile?
The IUPAC name of (2R,3S,10bR)-3-acetyl-2-(2,4-difluorophenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarbonitrile (CID 1002405) is (2R,3S,10bR)-3-acetyl-2-(2,4-difluorophenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarbonitrile.
What is the SMILES notation for (2R,3S,10bR)-3-acetyl-2-(2,4-difluorophenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarbonitrile?
The canonical SMILES for (2R,3S,10bR)-3-acetyl-2-(2,4-difluorophenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarbonitrile is CC(=O)[C@@H]1[C@@H](c2ccc(F)cc2F)C(C#N)(C#N)[C@H]2c3ccccc3C=CN12.
What is the InChIKey of (2R,3S,10bR)-3-acetyl-2-(2,4-difluorophenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarbonitrile?
The InChIKey is KNONFVJMISTVFL-NJDAHSKKSA-N. The full InChI is InChI=1S/C22H15F2N3O/c1-13(28)20-19(17-7-6-15(23)10-18(17)24)22(11-25,12-26)21-16-5-3-2-4-14(16)8-9-27(20)21/h2-10,19-21H,1H3/t19-,20-,21-/m1/s1.
What are the key properties of (2R,3S,10bR)-3-acetyl-2-(2,4-difluorophenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarbonitrile?
(2R,3S,10bR)-3-acetyl-2-(2,4-difluorophenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarbonitrile has a molecular weight of 375.38 g/mol, XLogP of 4.08, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,10bR)-3-acetyl-2-(2,4-difluorophenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarbonitrile is sourced from PubChem (CID 1002405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).