1-[3-tert-butyl-5-(4-ethoxypiperidin-1-yl)-4-methoxyphenyl]-2-(4-fluoro-3-imino-5,6-dimethoxy-1H-isoindol-2-yl)ethanone;hydrobromide

C30H41BrFN3O5 — CID 67137321

About 1-[3-tert-butyl-5-(4-ethoxypiperidin-1-yl)-4-methoxyphenyl]-2-(4-fluoro-3-imino-5,6-dimethoxy-1H-isoindol-2-yl)ethanone;hydrobromide

1-[3-tert-butyl-5-(4-ethoxypiperidin-1-yl)-4-methoxyphenyl]-2-(4-fluoro-3-imino-5,6-dimethoxy-1H-isoindol-2-yl)ethanone;hydrobromide (PubChem CID 67137321) has the molecular formula C30H41BrFN3O5 and a molecular weight of 622.58 g/mol. Its IUPAC name is 1-[3-tert-butyl-5-(4-ethoxypiperidin-1-yl)-4-methoxyphenyl]-2-(4-fluoro-3-imino-5,6-dimethoxy-1H-isoindol-2-yl)ethanone;hydrobromide.

Molecular Properties

• Compound Name: 1-[3-tert-butyl-5-(4-ethoxypiperidin-1-yl)-4-methoxyphenyl]-2-(4-fluoro-3-imino-5,6-dimethoxy-1H-isoindol-2-yl)ethanone;hydrobromide
• PubChem CID: 67137321
• Molecular Formula: C30H41BrFN3O5
• Molecular Weight: 622.58 g/mol
• Exact Mass: 621.22
• IUPAC Name: 1-[3-tert-butyl-5-(4-ethoxypiperidin-1-yl)-4-methoxyphenyl]-2-(4-fluoro-3-imino-5,6-dimethoxy-1H-isoindol-2-yl)ethanone;hydrobromide
• SMILES: Br.[H]/N=C1/c2c(cc(OC)c(OC)c2F)CN1CC(=O)c1cc(N2CCC(OCC)CC2)c(OC)c(C(C)(C)C)c1
• InChI: InChI=1S/C30H40FN3O5.BrH/c1-8-39-20-9-11-33(12-10-20)22-14-18(13-21(27(22)37-6)30(2,3)4)23(35)17-34-16-19-15-24(36-5)28(38-7)26(31)25(19)29(34)32;/h13-15,20,32H,8-12,16-17H2,1-7H3;1H/b32-29-
• InChIKey: LNRLJUMMNWNLDN-ILHCEFDCSA-N
• XLogP: 5.76
• TPSA: 84.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.58
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	1
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 1-[3-tert-butyl-5-(4-ethoxypiperidin-1-yl)-4-methoxyphenyl]-2-(4-fluoro-3-imino-5,6-dimethoxy-1H-isoindol-2-yl)ethanone;hydrobromide?

The IUPAC name of 1-[3-tert-butyl-5-(4-ethoxypiperidin-1-yl)-4-methoxyphenyl]-2-(4-fluoro-3-imino-5,6-dimethoxy-1H-isoindol-2-yl)ethanone;hydrobromide (CID 67137321) is 1-[3-tert-butyl-5-(4-ethoxypiperidin-1-yl)-4-methoxyphenyl]-2-(4-fluoro-3-imino-5,6-dimethoxy-1H-isoindol-2-yl)ethanone;hydrobromide.

What is the SMILES notation for 1-[3-tert-butyl-5-(4-ethoxypiperidin-1-yl)-4-methoxyphenyl]-2-(4-fluoro-3-imino-5,6-dimethoxy-1H-isoindol-2-yl)ethanone;hydrobromide?

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

What is the InChIKey of 1-[3-tert-butyl-5-(4-ethoxypiperidin-1-yl)-4-methoxyphenyl]-2-(4-fluoro-3-imino-5,6-dimethoxy-1H-isoindol-2-yl)ethanone;hydrobromide?

The InChIKey is LNRLJUMMNWNLDN-ILHCEFDCSA-N. The full InChI is InChI=1S/C30H40FN3O5.BrH/c1-8-39-20-9-11-33(12-10-20)22-14-18(13-21(27(22)37-6)30(2,3)4)23(35)17-34-16-19-15-24(36-5)28(38-7)26(31)25(19)29(34)32;/h13-15,20,32H,8-12,16-17H2,1-7H3;1H/b32-29-;.

What are the key properties of 1-[3-tert-butyl-5-(4-ethoxypiperidin-1-yl)-4-methoxyphenyl]-2-(4-fluoro-3-imino-5,6-dimethoxy-1H-isoindol-2-yl)ethanone;hydrobromide?

1-[3-tert-butyl-5-(4-ethoxypiperidin-1-yl)-4-methoxyphenyl]-2-(4-fluoro-3-imino-5,6-dimethoxy-1H-isoindol-2-yl)ethanone;hydrobromide has a molecular weight of 622.58 g/mol, XLogP of 5.76, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-tert-butyl-5-(4-ethoxypiperidin-1-yl)-4-methoxyphenyl]-2-(4-fluoro-3-imino-5,6-dimethoxy-1H-isoindol-2-yl)ethanone;hydrobromide is sourced from PubChem (CID 67137321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).