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

C31H36BrFN4O7 — CID 67137042

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

5-[[2-tert-butyl-4-[2-(4-fluoro-3-imino-5,6-dimethoxy-1H-isoindol-2-yl)acetyl]-6-pyrrolidin-1-ylphenoxy]methyl]-1,2-oxazole-3-carboxylic acid;hydrobromide (PubChem CID 67137042) has the molecular formula C31H36BrFN4O7 and a molecular weight of 675.55 g/mol. Its IUPAC name is 5-[[2-tert-butyl-4-[2-(4-fluoro-3-imino-5,6-dimethoxy-1H-isoindol-2-yl)acetyl]-6-pyrrolidin-1-ylphenoxy]methyl]-1,2-oxazole-3-carboxylic acid;hydrobromide.

Molecular Properties

• Compound Name: 5-[[2-tert-butyl-4-[2-(4-fluoro-3-imino-5,6-dimethoxy-1H-isoindol-2-yl)acetyl]-6-pyrrolidin-1-ylphenoxy]methyl]-1,2-oxazole-3-carboxylic acid;hydrobromide
• PubChem CID: 67137042
• Molecular Formula: C31H36BrFN4O7
• Molecular Weight: 675.55 g/mol
• Exact Mass: 674.18
• IUPAC Name: 5-[[2-tert-butyl-4-[2-(4-fluoro-3-imino-5,6-dimethoxy-1H-isoindol-2-yl)acetyl]-6-pyrrolidin-1-ylphenoxy]methyl]-1,2-oxazole-3-carboxylic acid;hydrobromide
• SMILES: Br.[H]/N=C1/c2c(cc(OC)c(OC)c2F)CN1CC(=O)c1cc(N2CCCC2)c(OCc2cc(C(=O)O)no2)c(C(C)(C)C)c1
• InChI: InChI=1S/C31H35FN4O7.BrH/c1-31(2,3)20-10-17(23(37)15-36-14-18-12-24(40-4)28(41-5)26(32)25(18)29(36)33)11-22(35-8-6-7-9-35)27(20)42-16-19-13-21(30(38)39)34-43-19;/h10-13,33H,6-9,14-16H2,1-5H3,(H,38,39);1H/b33-29-
• InChIKey: PMAGYHBKXDFVKY-OXLLZDOVSA-N
• XLogP: 5.61
• TPSA: 138.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	675.55
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 5-[[2-tert-butyl-4-[2-(4-fluoro-3-imino-5,6-dimethoxy-1H-isoindol-2-yl)acetyl]-6-pyrrolidin-1-ylphenoxy]methyl]-1,2-oxazole-3-carboxylic acid;hydrobromide (CID 67137042) is 5-[[2-tert-butyl-4-[2-(4-fluoro-3-imino-5,6-dimethoxy-1H-isoindol-2-yl)acetyl]-6-pyrrolidin-1-ylphenoxy]methyl]-1,2-oxazole-3-carboxylic acid;hydrobromide.

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

The canonical SMILES for 5-[[2-tert-butyl-4-[2-(4-fluoro-3-imino-5,6-dimethoxy-1H-isoindol-2-yl)acetyl]-6-pyrrolidin-1-ylphenoxy]methyl]-1,2-oxazole-3-carboxylic acid;hydrobromide is Br.[H]/N=C1/c2c(cc(OC)c(OC)c2F)CN1CC(=O)c1cc(N2CCCC2)c(OCc2cc(C(=O)O)no2)c(C(C)(C)C)c1.

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

The InChIKey is PMAGYHBKXDFVKY-OXLLZDOVSA-N. The full InChI is InChI=1S/C31H35FN4O7.BrH/c1-31(2,3)20-10-17(23(37)15-36-14-18-12-24(40-4)28(41-5)26(32)25(18)29(36)33)11-22(35-8-6-7-9-35)27(20)42-16-19-13-21(30(38)39)34-43-19;/h10-13,33H,6-9,14-16H2,1-5H3,(H,38,39);1H/b33-29-;.

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

5-[[2-tert-butyl-4-[2-(4-fluoro-3-imino-5,6-dimethoxy-1H-isoindol-2-yl)acetyl]-6-pyrrolidin-1-ylphenoxy]methyl]-1,2-oxazole-3-carboxylic acid;hydrobromide has a molecular weight of 675.55 g/mol, XLogP of 5.61, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[2-tert-butyl-4-[2-(4-fluoro-3-imino-5,6-dimethoxy-1H-isoindol-2-yl)acetyl]-6-pyrrolidin-1-ylphenoxy]methyl]-1,2-oxazole-3-carboxylic acid;hydrobromide is sourced from PubChem (CID 67137042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).