1-[(3aR,4R,7aR)-4-fluoro-7,7-diphenyl-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-2-[2-[3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propoxy]phenyl]ethanone

C36H43FN2O3 — CID 22856111

About 1-[(3aR,4R,7aR)-4-fluoro-7,7-diphenyl-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-2-[2-[3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propoxy]phenyl]ethanone

1-[(3aR,4R,7aR)-4-fluoro-7,7-diphenyl-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-2-[2-[3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propoxy]phenyl]ethanone (PubChem CID 22856111) has the molecular formula C36H43FN2O3 and a molecular weight of 570.75 g/mol. Its IUPAC name is 1-[(3aR,4R,7aR)-4-fluoro-7,7-diphenyl-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-2-[2-[3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propoxy]phenyl]ethanone.

Molecular Properties

• Compound Name: 1-[(3aR,4R,7aR)-4-fluoro-7,7-diphenyl-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-2-[2-[3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propoxy]phenyl]ethanone
• PubChem CID: 22856111
• Molecular Formula: C36H43FN2O3
• Molecular Weight: 570.75 g/mol
• Exact Mass: 570.33
• IUPAC Name: 1-[(3aR,4R,7aR)-4-fluoro-7,7-diphenyl-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-2-[2-[3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propoxy]phenyl]ethanone
• SMILES: O=C(Cc1ccccc1OCCCN1CCC[C@H]1CO)N1C[C@@H]2[C@H](F)CCC(c3ccccc3)(c3ccccc3)[C@@H]2C1
• InChI: InChI=1S/C36H43FN2O3/c37-33-18-19-36(28-12-3-1-4-13-28,29-14-5-2-6-15-29)32-25-39(24-31(32)33)35(41)23-27-11-7-8-17-34(27)42-22-10-21-38-20-9-16-30(38)26-40/h1-8,11-15,17,30-33,40H,9-10,16,18-26H2/t30-,31-,32+,33+/m0/s1
• InChIKey: IRZMGQKWLMEVAE-UYEZAFAQSA-N
• XLogP: 5.65
• TPSA: 53.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.75
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,4R,7aR)-4-fluoro-7,7-diphenyl-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-2-[2-[3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propoxy]phenyl]ethanone?

The IUPAC name of 1-[(3aR,4R,7aR)-4-fluoro-7,7-diphenyl-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-2-[2-[3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propoxy]phenyl]ethanone (CID 22856111) is 1-[(3aR,4R,7aR)-4-fluoro-7,7-diphenyl-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-2-[2-[3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propoxy]phenyl]ethanone.

What is the SMILES notation for 1-[(3aR,4R,7aR)-4-fluoro-7,7-diphenyl-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-2-[2-[3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propoxy]phenyl]ethanone?

The canonical SMILES for 1-[(3aR,4R,7aR)-4-fluoro-7,7-diphenyl-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-2-[2-[3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propoxy]phenyl]ethanone is O=C(Cc1ccccc1OCCCN1CCC[C@H]1CO)N1C[C@@H]2[C@H](F)CCC(c3ccccc3)(c3ccccc3)[C@@H]2C1.

What is the InChIKey of 1-[(3aR,4R,7aR)-4-fluoro-7,7-diphenyl-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-2-[2-[3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propoxy]phenyl]ethanone?

The InChIKey is IRZMGQKWLMEVAE-UYEZAFAQSA-N. The full InChI is InChI=1S/C36H43FN2O3/c37-33-18-19-36(28-12-3-1-4-13-28,29-14-5-2-6-15-29)32-25-39(24-31(32)33)35(41)23-27-11-7-8-17-34(27)42-22-10-21-38-20-9-16-30(38)26-40/h1-8,11-15,17,30-33,40H,9-10,16,18-26H2/t30-,31-,32+,33+/m0/s1.

What are the key properties of 1-[(3aR,4R,7aR)-4-fluoro-7,7-diphenyl-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-2-[2-[3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propoxy]phenyl]ethanone?

1-[(3aR,4R,7aR)-4-fluoro-7,7-diphenyl-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-2-[2-[3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propoxy]phenyl]ethanone has a molecular weight of 570.75 g/mol, XLogP of 5.65, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3aR,4R,7aR)-4-fluoro-7,7-diphenyl-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-2-[2-[3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propoxy]phenyl]ethanone is sourced from PubChem (CID 22856111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).