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

C28H18FN3O2 — CID 6732833

IUPAC(1S,2S,3S,10bR)-1-benzoyl-3-(4-fluorobenzoyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,2-dicarbonitrile
SMILESN#C[C@@H]1[C@@H](C(=O)c2ccc(F)cc2)N2C=Cc3ccccc3[C@@H]2[C@@]1(C#N)C(=O)c1ccccc1
InChIInChI=1S/C28H18FN3O2/c29-21-12-10-19(11-13-21)25(33)24-23(16-30)28(17-31,27(34)20-7-2-1-3-8-20)26-22-9-5-4-6-18(22)14-15-32(24)26/h1-15,23-24,26H/t23-,24+,26-,28+/m1/s1
InChIKeyJPOKHAFLHATZSZ-YPTUDWLLSA-N
MW447.47 g/mol
LogP4.95
Rot. Bonds4

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

(1S,2S,3S,10bR)-1-benzoyl-3-(4-fluorobenzoyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,2-dicarbonitrile (PubChem CID 6732833) has the molecular formula C28H18FN3O2 and a molecular weight of 447.47 g/mol. Its IUPAC name is (1S,2S,3S,10bR)-1-benzoyl-3-(4-fluorobenzoyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,2-dicarbonitrile.

Molecular Properties

Compound Name(1S,2S,3S,10bR)-1-benzoyl-3-(4-fluorobenzoyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,2-dicarbonitrile
PubChem CID6732833
Molecular FormulaC28H18FN3O2
Molecular Weight447.47 g/mol
Exact Mass447.14
IUPAC Name(1S,2S,3S,10bR)-1-benzoyl-3-(4-fluorobenzoyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,2-dicarbonitrile
SMILESN#C[C@@H]1[C@@H](C(=O)c2ccc(F)cc2)N2C=Cc3ccccc3[C@@H]2[C@@]1(C#N)C(=O)c1ccccc1
InChIInChI=1S/C28H18FN3O2/c29-21-12-10-19(11-13-21)25(33)24-23(16-30)28(17-31,27(34)20-7-2-1-3-8-20)26-22-9-5-4-6-18(22)14-15-32(24)26/h1-15,23-24,26H/t23-,24+,26-,28+/m1/s1
InChIKeyJPOKHAFLHATZSZ-YPTUDWLLSA-N
XLogP4.95
TPSA84.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.47
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,3S,10bR)-1-benzoyl-3-(4-fluorobenzoyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,2-dicarbonitrile?
The IUPAC name of (1S,2S,3S,10bR)-1-benzoyl-3-(4-fluorobenzoyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,2-dicarbonitrile (CID 6732833) is (1S,2S,3S,10bR)-1-benzoyl-3-(4-fluorobenzoyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,2-dicarbonitrile.
What is the SMILES notation for (1S,2S,3S,10bR)-1-benzoyl-3-(4-fluorobenzoyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,2-dicarbonitrile?
The canonical SMILES for (1S,2S,3S,10bR)-1-benzoyl-3-(4-fluorobenzoyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,2-dicarbonitrile is N#C[C@@H]1[C@@H](C(=O)c2ccc(F)cc2)N2C=Cc3ccccc3[C@@H]2[C@@]1(C#N)C(=O)c1ccccc1.
What is the InChIKey of (1S,2S,3S,10bR)-1-benzoyl-3-(4-fluorobenzoyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,2-dicarbonitrile?
The InChIKey is JPOKHAFLHATZSZ-YPTUDWLLSA-N. The full InChI is InChI=1S/C28H18FN3O2/c29-21-12-10-19(11-13-21)25(33)24-23(16-30)28(17-31,27(34)20-7-2-1-3-8-20)26-22-9-5-4-6-18(22)14-15-32(24)26/h1-15,23-24,26H/t23-,24+,26-,28+/m1/s1.
What are the key properties of (1S,2S,3S,10bR)-1-benzoyl-3-(4-fluorobenzoyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,2-dicarbonitrile?
(1S,2S,3S,10bR)-1-benzoyl-3-(4-fluorobenzoyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,2-dicarbonitrile has a molecular weight of 447.47 g/mol, XLogP of 4.95, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3S,10bR)-1-benzoyl-3-(4-fluorobenzoyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,2-dicarbonitrile is sourced from PubChem (CID 6732833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).