2-(1-amino-5,6-diethoxy-7-fluoroisoindol-2-yl)-1-[3-tert-butyl-5-[(3S,4S)-3-hydroxy-4-methoxypyrrolidin-1-yl]-4-methoxyphenyl]ethanone

C30H40FN3O6 — CID 90713164

About 2-(1-amino-5,6-diethoxy-7-fluoroisoindol-2-yl)-1-[3-tert-butyl-5-[(3S,4S)-3-hydroxy-4-methoxypyrrolidin-1-yl]-4-methoxyphenyl]ethanone

2-(1-amino-5,6-diethoxy-7-fluoroisoindol-2-yl)-1-[3-tert-butyl-5-[(3S,4S)-3-hydroxy-4-methoxypyrrolidin-1-yl]-4-methoxyphenyl]ethanone (PubChem CID 90713164) has the molecular formula C30H40FN3O6 and a molecular weight of 557.66 g/mol. Its IUPAC name is 2-(1-amino-5,6-diethoxy-7-fluoroisoindol-2-yl)-1-[3-tert-butyl-5-[(3S,4S)-3-hydroxy-4-methoxypyrrolidin-1-yl]-4-methoxyphenyl]ethanone.

Molecular Properties

• Compound Name: 2-(1-amino-5,6-diethoxy-7-fluoroisoindol-2-yl)-1-[3-tert-butyl-5-[(3S,4S)-3-hydroxy-4-methoxypyrrolidin-1-yl]-4-methoxyphenyl]ethanone
• PubChem CID: 90713164
• Molecular Formula: C30H40FN3O6
• Molecular Weight: 557.66 g/mol
• Exact Mass: 557.29
• IUPAC Name: 2-(1-amino-5,6-diethoxy-7-fluoroisoindol-2-yl)-1-[3-tert-butyl-5-[(3S,4S)-3-hydroxy-4-methoxypyrrolidin-1-yl]-4-methoxyphenyl]ethanone
• SMILES: CCOc1cc2cn(CC(=O)c3cc(N4C[C@H](OC)[C@@H](O)C4)c(OC)c(C(C)(C)C)c3)c(N)c2c(F)c1OCC
• InChI: InChI=1S/C30H40FN3O6/c1-8-39-23-12-18-13-34(29(32)25(18)26(31)28(23)40-9-2)14-21(35)17-10-19(30(3,4)5)27(38-7)20(11-17)33-15-22(36)24(16-33)37-6/h10-13,22,24,36H,8-9,14-16,32H2,1-7H3/t22-,24-/m0/s1
• InChIKey: MVAKSBBXMFZNQR-UPVQGACJSA-N
• XLogP: 4.54
• TPSA: 108.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.66
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-(1-amino-5,6-diethoxy-7-fluoroisoindol-2-yl)-1-[3-tert-butyl-5-[(3S,4S)-3-hydroxy-4-methoxypyrrolidin-1-yl]-4-methoxyphenyl]ethanone?

The IUPAC name of 2-(1-amino-5,6-diethoxy-7-fluoroisoindol-2-yl)-1-[3-tert-butyl-5-[(3S,4S)-3-hydroxy-4-methoxypyrrolidin-1-yl]-4-methoxyphenyl]ethanone (CID 90713164) is 2-(1-amino-5,6-diethoxy-7-fluoroisoindol-2-yl)-1-[3-tert-butyl-5-[(3S,4S)-3-hydroxy-4-methoxypyrrolidin-1-yl]-4-methoxyphenyl]ethanone.

What is the SMILES notation for 2-(1-amino-5,6-diethoxy-7-fluoroisoindol-2-yl)-1-[3-tert-butyl-5-[(3S,4S)-3-hydroxy-4-methoxypyrrolidin-1-yl]-4-methoxyphenyl]ethanone?

The canonical SMILES for 2-(1-amino-5,6-diethoxy-7-fluoroisoindol-2-yl)-1-[3-tert-butyl-5-[(3S,4S)-3-hydroxy-4-methoxypyrrolidin-1-yl]-4-methoxyphenyl]ethanone is CCOc1cc2cn(CC(=O)c3cc(N4C[C@H](OC)[C@@H](O)C4)c(OC)c(C(C)(C)C)c3)c(N)c2c(F)c1OCC.

What is the InChIKey of 2-(1-amino-5,6-diethoxy-7-fluoroisoindol-2-yl)-1-[3-tert-butyl-5-[(3S,4S)-3-hydroxy-4-methoxypyrrolidin-1-yl]-4-methoxyphenyl]ethanone?

The InChIKey is MVAKSBBXMFZNQR-UPVQGACJSA-N. The full InChI is InChI=1S/C30H40FN3O6/c1-8-39-23-12-18-13-34(29(32)25(18)26(31)28(23)40-9-2)14-21(35)17-10-19(30(3,4)5)27(38-7)20(11-17)33-15-22(36)24(16-33)37-6/h10-13,22,24,36H,8-9,14-16,32H2,1-7H3/t22-,24-/m0/s1.

What are the key properties of 2-(1-amino-5,6-diethoxy-7-fluoroisoindol-2-yl)-1-[3-tert-butyl-5-[(3S,4S)-3-hydroxy-4-methoxypyrrolidin-1-yl]-4-methoxyphenyl]ethanone?

2-(1-amino-5,6-diethoxy-7-fluoroisoindol-2-yl)-1-[3-tert-butyl-5-[(3S,4S)-3-hydroxy-4-methoxypyrrolidin-1-yl]-4-methoxyphenyl]ethanone has a molecular weight of 557.66 g/mol, XLogP of 4.54, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1-amino-5,6-diethoxy-7-fluoroisoindol-2-yl)-1-[3-tert-butyl-5-[(3S,4S)-3-hydroxy-4-methoxypyrrolidin-1-yl]-4-methoxyphenyl]ethanone is sourced from PubChem (CID 90713164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).