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

C22H16FN3O — CID 1089656

IUPAC(2R,3R,10bS)-3-acetyl-2-(4-fluorophenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarbonitrile
SMILESCC(=O)[C@H]1[C@H](c2ccc(F)cc2)C(C#N)(C#N)[C@@H]2c3ccccc3C=CN21
InChIInChI=1S/C22H16FN3O/c1-14(27)20-19(16-6-8-17(23)9-7-16)22(12-24,13-25)21-18-5-3-2-4-15(18)10-11-26(20)21/h2-11,19-21H,1H3/t19-,20-,21-/m0/s1
InChIKeyNURNUALDLDBKNZ-ACRUOGEOSA-N
MW357.39 g/mol
LogP3.94
Rot. Bonds2

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

(2R,3R,10bS)-3-acetyl-2-(4-fluorophenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarbonitrile (PubChem CID 1089656) has the molecular formula C22H16FN3O and a molecular weight of 357.39 g/mol. Its IUPAC name is (2R,3R,10bS)-3-acetyl-2-(4-fluorophenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarbonitrile.

Molecular Properties

Compound Name(2R,3R,10bS)-3-acetyl-2-(4-fluorophenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarbonitrile
PubChem CID1089656
Molecular FormulaC22H16FN3O
Molecular Weight357.39 g/mol
Exact Mass357.13
IUPAC Name(2R,3R,10bS)-3-acetyl-2-(4-fluorophenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarbonitrile
SMILESCC(=O)[C@H]1[C@H](c2ccc(F)cc2)C(C#N)(C#N)[C@@H]2c3ccccc3C=CN21
InChIInChI=1S/C22H16FN3O/c1-14(27)20-19(16-6-8-17(23)9-7-16)22(12-24,13-25)21-18-5-3-2-4-15(18)10-11-26(20)21/h2-11,19-21H,1H3/t19-,20-,21-/m0/s1
InChIKeyNURNUALDLDBKNZ-ACRUOGEOSA-N
XLogP3.94
TPSA67.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.39
LogP ≤ 53.94
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-acetyl-2-(4-fluorophenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarbonitrile?
The IUPAC name of (2R,3R,10bS)-3-acetyl-2-(4-fluorophenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarbonitrile (CID 1089656) is (2R,3R,10bS)-3-acetyl-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-acetyl-2-(4-fluorophenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarbonitrile?
The canonical SMILES for (2R,3R,10bS)-3-acetyl-2-(4-fluorophenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarbonitrile is CC(=O)[C@H]1[C@H](c2ccc(F)cc2)C(C#N)(C#N)[C@@H]2c3ccccc3C=CN21.
What is the InChIKey of (2R,3R,10bS)-3-acetyl-2-(4-fluorophenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarbonitrile?
The InChIKey is NURNUALDLDBKNZ-ACRUOGEOSA-N. The full InChI is InChI=1S/C22H16FN3O/c1-14(27)20-19(16-6-8-17(23)9-7-16)22(12-24,13-25)21-18-5-3-2-4-15(18)10-11-26(20)21/h2-11,19-21H,1H3/t19-,20-,21-/m0/s1.
What are the key properties of (2R,3R,10bS)-3-acetyl-2-(4-fluorophenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarbonitrile?
(2R,3R,10bS)-3-acetyl-2-(4-fluorophenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarbonitrile has a molecular weight of 357.39 g/mol, XLogP of 3.94, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,10bS)-3-acetyl-2-(4-fluorophenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarbonitrile is sourced from PubChem (CID 1089656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).