ethyl (6aR,11aS)-6-benzyl-2,3-difluoro-5-oxo-6a,11-dihydroindeno[1,2-c]isoquinoline-11a-carboxylate

C26H21F2NO3 — CID 53301231

About ethyl (6aR,11aS)-6-benzyl-2,3-difluoro-5-oxo-6a,11-dihydroindeno[1,2-c]isoquinoline-11a-carboxylate

ethyl (6aR,11aS)-6-benzyl-2,3-difluoro-5-oxo-6a,11-dihydroindeno[1,2-c]isoquinoline-11a-carboxylate (PubChem CID 53301231) has the molecular formula C26H21F2NO3 and a molecular weight of 433.45 g/mol. Its IUPAC name is ethyl (6aR,11aS)-6-benzyl-2,3-difluoro-5-oxo-6a,11-dihydroindeno[1,2-c]isoquinoline-11a-carboxylate.

Molecular Properties

• Compound Name: ethyl (6aR,11aS)-6-benzyl-2,3-difluoro-5-oxo-6a,11-dihydroindeno[1,2-c]isoquinoline-11a-carboxylate
• PubChem CID: 53301231
• Molecular Formula: C26H21F2NO3
• Molecular Weight: 433.45 g/mol
• Exact Mass: 433.15
• IUPAC Name: ethyl (6aR,11aS)-6-benzyl-2,3-difluoro-5-oxo-6a,11-dihydroindeno[1,2-c]isoquinoline-11a-carboxylate
• SMILES: CCOC(=O)[C@]12Cc3ccccc3[C@H]1N(Cc1ccccc1)C(=O)c1cc(F)c(F)cc12
• InChI: InChI=1S/C26H21F2NO3/c1-2-32-25(31)26-14-17-10-6-7-11-18(17)23(26)29(15-16-8-4-3-5-9-16)24(30)19-12-21(27)22(28)13-20(19)26/h3-13,23H,2,14-15H2,1H3/t23-,26+/m1/s1
• InChIKey: KUCRDRUSGKZSTH-BVAGGSTKSA-N
• XLogP: 4.72
• TPSA: 46.61 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	433.45
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of ethyl (6aR,11aS)-6-benzyl-2,3-difluoro-5-oxo-6a,11-dihydroindeno[1,2-c]isoquinoline-11a-carboxylate?

The IUPAC name of ethyl (6aR,11aS)-6-benzyl-2,3-difluoro-5-oxo-6a,11-dihydroindeno[1,2-c]isoquinoline-11a-carboxylate (CID 53301231) is ethyl (6aR,11aS)-6-benzyl-2,3-difluoro-5-oxo-6a,11-dihydroindeno[1,2-c]isoquinoline-11a-carboxylate.

What is the SMILES notation for ethyl (6aR,11aS)-6-benzyl-2,3-difluoro-5-oxo-6a,11-dihydroindeno[1,2-c]isoquinoline-11a-carboxylate?

The canonical SMILES for ethyl (6aR,11aS)-6-benzyl-2,3-difluoro-5-oxo-6a,11-dihydroindeno[1,2-c]isoquinoline-11a-carboxylate is CCOC(=O)[C@]12Cc3ccccc3[C@H]1N(Cc1ccccc1)C(=O)c1cc(F)c(F)cc12.

What is the InChIKey of ethyl (6aR,11aS)-6-benzyl-2,3-difluoro-5-oxo-6a,11-dihydroindeno[1,2-c]isoquinoline-11a-carboxylate?

The InChIKey is KUCRDRUSGKZSTH-BVAGGSTKSA-N. The full InChI is InChI=1S/C26H21F2NO3/c1-2-32-25(31)26-14-17-10-6-7-11-18(17)23(26)29(15-16-8-4-3-5-9-16)24(30)19-12-21(27)22(28)13-20(19)26/h3-13,23H,2,14-15H2,1H3/t23-,26+/m1/s1.

What are the key properties of ethyl (6aR,11aS)-6-benzyl-2,3-difluoro-5-oxo-6a,11-dihydroindeno[1,2-c]isoquinoline-11a-carboxylate?

ethyl (6aR,11aS)-6-benzyl-2,3-difluoro-5-oxo-6a,11-dihydroindeno[1,2-c]isoquinoline-11a-carboxylate has a molecular weight of 433.45 g/mol, XLogP of 4.72, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (6aR,11aS)-6-benzyl-2,3-difluoro-5-oxo-6a,11-dihydroindeno[1,2-c]isoquinoline-11a-carboxylate is sourced from PubChem (CID 53301231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).