(2R,3S,10bR)-3-(adamantane-1-carbonyl)-2-(2-fluorophenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarbonitrile

C31H28FN3O — CID 26916234

About (2R,3S,10bR)-3-(adamantane-1-carbonyl)-2-(2-fluorophenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarbonitrile

(2R,3S,10bR)-3-(adamantane-1-carbonyl)-2-(2-fluorophenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarbonitrile (PubChem CID 26916234) has the molecular formula C31H28FN3O and a molecular weight of 477.58 g/mol. Its IUPAC name is (2R,3S,10bR)-3-(adamantane-1-carbonyl)-2-(2-fluorophenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarbonitrile.

Molecular Properties

• Compound Name: (2R,3S,10bR)-3-(adamantane-1-carbonyl)-2-(2-fluorophenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarbonitrile
• PubChem CID: 26916234
• Molecular Formula: C31H28FN3O
• Molecular Weight: 477.58 g/mol
• Exact Mass: 477.22
• IUPAC Name: (2R,3S,10bR)-3-(adamantane-1-carbonyl)-2-(2-fluorophenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarbonitrile
• SMILES: N#CC1(C#N)[C@H](c2ccccc2F)[C@@H](C(=O)C23CC4CC(CC(C4)C2)C3)N2C=Cc3ccccc3[C@@H]21
• InChI: InChI=1S/C31H28FN3O/c32-25-8-4-3-7-24(25)26-27(29(36)30-14-19-11-20(15-30)13-21(12-19)16-30)35-10-9-22-5-1-2-6-23(22)28(35)31(26,17-33)18-34/h1-10,19-21,26-28H,11-16H2/t19?,20?,21?,26-,27+,28-,30?/m1/s1
• InChIKey: OYZJEHJTCBQMOT-RRDYKFRHSA-N
• XLogP: 6.14
• TPSA: 67.89 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.58
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2R,3S,10bR)-3-(adamantane-1-carbonyl)-2-(2-fluorophenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarbonitrile?

The IUPAC name of (2R,3S,10bR)-3-(adamantane-1-carbonyl)-2-(2-fluorophenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarbonitrile (CID 26916234) is (2R,3S,10bR)-3-(adamantane-1-carbonyl)-2-(2-fluorophenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarbonitrile.

What is the SMILES notation for (2R,3S,10bR)-3-(adamantane-1-carbonyl)-2-(2-fluorophenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarbonitrile?

The canonical SMILES for (2R,3S,10bR)-3-(adamantane-1-carbonyl)-2-(2-fluorophenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarbonitrile is N#CC1(C#N)[C@H](c2ccccc2F)[C@@H](C(=O)C23CC4CC(CC(C4)C2)C3)N2C=Cc3ccccc3[C@@H]21.

What is the InChIKey of (2R,3S,10bR)-3-(adamantane-1-carbonyl)-2-(2-fluorophenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarbonitrile?

The InChIKey is OYZJEHJTCBQMOT-RRDYKFRHSA-N. The full InChI is InChI=1S/C31H28FN3O/c32-25-8-4-3-7-24(25)26-27(29(36)30-14-19-11-20(15-30)13-21(12-19)16-30)35-10-9-22-5-1-2-6-23(22)28(35)31(26,17-33)18-34/h1-10,19-21,26-28H,11-16H2/t19?,20?,21?,26-,27+,28-,30?/m1/s1.

What are the key properties of (2R,3S,10bR)-3-(adamantane-1-carbonyl)-2-(2-fluorophenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarbonitrile?

(2R,3S,10bR)-3-(adamantane-1-carbonyl)-2-(2-fluorophenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarbonitrile has a molecular weight of 477.58 g/mol, XLogP of 6.14, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S,10bR)-3-(adamantane-1-carbonyl)-2-(2-fluorophenyl)-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,1-dicarbonitrile is sourced from PubChem (CID 26916234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).