6-[2-tert-butyl-4-[2-(4-fluoro-3-imino-5,6-dimethoxy-1H-isoindol-2-yl)acetyl]-6-pyrrolidin-1-ylphenoxy]hexanoic acid;hydrobromide

C32H43BrFN3O6 — CID 67139406

About 6-[2-tert-butyl-4-[2-(4-fluoro-3-imino-5,6-dimethoxy-1H-isoindol-2-yl)acetyl]-6-pyrrolidin-1-ylphenoxy]hexanoic acid;hydrobromide

6-[2-tert-butyl-4-[2-(4-fluoro-3-imino-5,6-dimethoxy-1H-isoindol-2-yl)acetyl]-6-pyrrolidin-1-ylphenoxy]hexanoic acid;hydrobromide (PubChem CID 67139406) has the molecular formula C32H43BrFN3O6 and a molecular weight of 664.61 g/mol. Its IUPAC name is 6-[2-tert-butyl-4-[2-(4-fluoro-3-imino-5,6-dimethoxy-1H-isoindol-2-yl)acetyl]-6-pyrrolidin-1-ylphenoxy]hexanoic acid;hydrobromide.

Molecular Properties

• Compound Name: 6-[2-tert-butyl-4-[2-(4-fluoro-3-imino-5,6-dimethoxy-1H-isoindol-2-yl)acetyl]-6-pyrrolidin-1-ylphenoxy]hexanoic acid;hydrobromide
• PubChem CID: 67139406
• Molecular Formula: C32H43BrFN3O6
• Molecular Weight: 664.61 g/mol
• Exact Mass: 663.23
• IUPAC Name: 6-[2-tert-butyl-4-[2-(4-fluoro-3-imino-5,6-dimethoxy-1H-isoindol-2-yl)acetyl]-6-pyrrolidin-1-ylphenoxy]hexanoic acid;hydrobromide
• SMILES: Br.[H]/N=C1/c2c(cc(OC)c(OC)c2F)CN1CC(=O)c1cc(N2CCCC2)c(OCCCCCC(=O)O)c(C(C)(C)C)c1
• InChI: InChI=1S/C32H42FN3O6.BrH/c1-32(2,3)22-15-20(16-23(35-12-8-9-13-35)29(22)42-14-10-6-7-11-26(38)39)24(37)19-36-18-21-17-25(40-4)30(41-5)28(33)27(21)31(36)34;/h15-17,34H,6-14,18-19H2,1-5H3,(H,38,39);1H/b34-31-
• InChIKey: ZNNGZPQAJUUXEE-SSKLNZFYSA-N
• XLogP: 6.37
• TPSA: 112.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.61
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[2-tert-butyl-4-[2-(4-fluoro-3-imino-5,6-dimethoxy-1H-isoindol-2-yl)acetyl]-6-pyrrolidin-1-ylphenoxy]hexanoic acid;hydrobromide?

The IUPAC name of 6-[2-tert-butyl-4-[2-(4-fluoro-3-imino-5,6-dimethoxy-1H-isoindol-2-yl)acetyl]-6-pyrrolidin-1-ylphenoxy]hexanoic acid;hydrobromide (CID 67139406) is 6-[2-tert-butyl-4-[2-(4-fluoro-3-imino-5,6-dimethoxy-1H-isoindol-2-yl)acetyl]-6-pyrrolidin-1-ylphenoxy]hexanoic acid;hydrobromide.

What is the SMILES notation for 6-[2-tert-butyl-4-[2-(4-fluoro-3-imino-5,6-dimethoxy-1H-isoindol-2-yl)acetyl]-6-pyrrolidin-1-ylphenoxy]hexanoic acid;hydrobromide?

The canonical SMILES for 6-[2-tert-butyl-4-[2-(4-fluoro-3-imino-5,6-dimethoxy-1H-isoindol-2-yl)acetyl]-6-pyrrolidin-1-ylphenoxy]hexanoic acid;hydrobromide is Br.[H]/N=C1/c2c(cc(OC)c(OC)c2F)CN1CC(=O)c1cc(N2CCCC2)c(OCCCCCC(=O)O)c(C(C)(C)C)c1.

What is the InChIKey of 6-[2-tert-butyl-4-[2-(4-fluoro-3-imino-5,6-dimethoxy-1H-isoindol-2-yl)acetyl]-6-pyrrolidin-1-ylphenoxy]hexanoic acid;hydrobromide?

The InChIKey is ZNNGZPQAJUUXEE-SSKLNZFYSA-N. The full InChI is InChI=1S/C32H42FN3O6.BrH/c1-32(2,3)22-15-20(16-23(35-12-8-9-13-35)29(22)42-14-10-6-7-11-26(38)39)24(37)19-36-18-21-17-25(40-4)30(41-5)28(33)27(21)31(36)34;/h15-17,34H,6-14,18-19H2,1-5H3,(H,38,39);1H/b34-31-;.

What are the key properties of 6-[2-tert-butyl-4-[2-(4-fluoro-3-imino-5,6-dimethoxy-1H-isoindol-2-yl)acetyl]-6-pyrrolidin-1-ylphenoxy]hexanoic acid;hydrobromide?

6-[2-tert-butyl-4-[2-(4-fluoro-3-imino-5,6-dimethoxy-1H-isoindol-2-yl)acetyl]-6-pyrrolidin-1-ylphenoxy]hexanoic acid;hydrobromide has a molecular weight of 664.61 g/mol, XLogP of 6.37, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-tert-butyl-4-[2-(4-fluoro-3-imino-5,6-dimethoxy-1H-isoindol-2-yl)acetyl]-6-pyrrolidin-1-ylphenoxy]hexanoic acid;hydrobromide is sourced from PubChem (CID 67139406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).