2-[1-[3-tert-butyl-5-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]-2-methoxyphenyl]piperidin-4-yl]acetic acid;hydrobromide

C32H43BrFN3O6 — CID 67137953

About 2-[1-[3-tert-butyl-5-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]-2-methoxyphenyl]piperidin-4-yl]acetic acid;hydrobromide

2-[1-[3-tert-butyl-5-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]-2-methoxyphenyl]piperidin-4-yl]acetic acid;hydrobromide (PubChem CID 67137953) has the molecular formula C32H43BrFN3O6 and a molecular weight of 664.61 g/mol. Its IUPAC name is 2-[1-[3-tert-butyl-5-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]-2-methoxyphenyl]piperidin-4-yl]acetic acid;hydrobromide.

Molecular Properties

• Compound Name: 2-[1-[3-tert-butyl-5-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]-2-methoxyphenyl]piperidin-4-yl]acetic acid;hydrobromide
• PubChem CID: 67137953
• Molecular Formula: C32H43BrFN3O6
• Molecular Weight: 664.61 g/mol
• Exact Mass: 663.23
• IUPAC Name: 2-[1-[3-tert-butyl-5-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]-2-methoxyphenyl]piperidin-4-yl]acetic acid;hydrobromide
• SMILES: Br.[H]/N=C1/c2c(cc(OCC)c(OCC)c2F)CN1CC(=O)c1cc(N2CCC(CC(=O)O)CC2)c(OC)c(C(C)(C)C)c1
• InChI: InChI=1S/C32H42FN3O6.BrH/c1-7-41-25-16-21-17-36(31(34)27(21)28(33)30(25)42-8-2)18-24(37)20-14-22(32(3,4)5)29(40-6)23(15-20)35-11-9-19(10-12-35)13-26(38)39;/h14-16,19,34H,7-13,17-18H2,1-6H3,(H,38,39);1H/b34-31-
• InChIKey: WQSBONUCDQBLHE-SSKLNZFYSA-N
• XLogP: 6.22
• TPSA: 112.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.61
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[1-[3-tert-butyl-5-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]-2-methoxyphenyl]piperidin-4-yl]acetic acid;hydrobromide?

The IUPAC name of 2-[1-[3-tert-butyl-5-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]-2-methoxyphenyl]piperidin-4-yl]acetic acid;hydrobromide (CID 67137953) is 2-[1-[3-tert-butyl-5-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]-2-methoxyphenyl]piperidin-4-yl]acetic acid;hydrobromide.

What is the SMILES notation for 2-[1-[3-tert-butyl-5-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]-2-methoxyphenyl]piperidin-4-yl]acetic acid;hydrobromide?

The canonical SMILES for 2-[1-[3-tert-butyl-5-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]-2-methoxyphenyl]piperidin-4-yl]acetic acid;hydrobromide is Br.[H]/N=C1/c2c(cc(OCC)c(OCC)c2F)CN1CC(=O)c1cc(N2CCC(CC(=O)O)CC2)c(OC)c(C(C)(C)C)c1.

What is the InChIKey of 2-[1-[3-tert-butyl-5-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]-2-methoxyphenyl]piperidin-4-yl]acetic acid;hydrobromide?

The InChIKey is WQSBONUCDQBLHE-SSKLNZFYSA-N. The full InChI is InChI=1S/C32H42FN3O6.BrH/c1-7-41-25-16-21-17-36(31(34)27(21)28(33)30(25)42-8-2)18-24(37)20-14-22(32(3,4)5)29(40-6)23(15-20)35-11-9-19(10-12-35)13-26(38)39;/h14-16,19,34H,7-13,17-18H2,1-6H3,(H,38,39);1H/b34-31-;.

What are the key properties of 2-[1-[3-tert-butyl-5-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]-2-methoxyphenyl]piperidin-4-yl]acetic acid;hydrobromide?

2-[1-[3-tert-butyl-5-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]-2-methoxyphenyl]piperidin-4-yl]acetic acid;hydrobromide has a molecular weight of 664.61 g/mol, XLogP of 6.22, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[3-tert-butyl-5-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]-2-methoxyphenyl]piperidin-4-yl]acetic acid;hydrobromide is sourced from PubChem (CID 67137953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).