1-[3-tert-butyl-5-[2-hydroxyethyl(methyl)amino]-4-methoxyphenyl]-2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)ethanone;dihydrochloride

C28H40Cl2FN3O5 — CID 25100188

About 1-[3-tert-butyl-5-[2-hydroxyethyl(methyl)amino]-4-methoxyphenyl]-2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)ethanone;dihydrochloride

1-[3-tert-butyl-5-[2-hydroxyethyl(methyl)amino]-4-methoxyphenyl]-2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)ethanone;dihydrochloride (PubChem CID 25100188) has the molecular formula C28H40Cl2FN3O5 and a molecular weight of 588.55 g/mol. Its IUPAC name is 1-[3-tert-butyl-5-[2-hydroxyethyl(methyl)amino]-4-methoxyphenyl]-2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)ethanone;dihydrochloride.

Molecular Properties

• Compound Name: 1-[3-tert-butyl-5-[2-hydroxyethyl(methyl)amino]-4-methoxyphenyl]-2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)ethanone;dihydrochloride
• PubChem CID: 25100188
• Molecular Formula: C28H40Cl2FN3O5
• Molecular Weight: 588.55 g/mol
• Exact Mass: 587.23
• IUPAC Name: 1-[3-tert-butyl-5-[2-hydroxyethyl(methyl)amino]-4-methoxyphenyl]-2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)ethanone;dihydrochloride
• SMILES: Cl.Cl.[H]/N=C1/c2c(cc(OCC)c(OCC)c2F)CN1CC(=O)c1cc(N(C)CCO)c(OC)c(C(C)(C)C)c1
• InChI: InChI=1S/C28H38FN3O5.2ClH/c1-8-36-22-14-18-15-32(27(30)23(18)24(29)26(22)37-9-2)16-21(34)17-12-19(28(3,4)5)25(35-7)20(13-17)31(6)10-11-33;;/h12-14,30,33H,8-11,15-16H2,1-7H3;2*1H/b30-27-
• InChIKey: TZUODJPSJDGIJI-VBYLOQEISA-N
• XLogP: 5.23
• TPSA: 95.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.55
LogP ≤ 5	5.23
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 1-[3-tert-butyl-5-[2-hydroxyethyl(methyl)amino]-4-methoxyphenyl]-2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)ethanone;dihydrochloride?

The IUPAC name of 1-[3-tert-butyl-5-[2-hydroxyethyl(methyl)amino]-4-methoxyphenyl]-2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)ethanone;dihydrochloride (CID 25100188) is 1-[3-tert-butyl-5-[2-hydroxyethyl(methyl)amino]-4-methoxyphenyl]-2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)ethanone;dihydrochloride.

What is the SMILES notation for 1-[3-tert-butyl-5-[2-hydroxyethyl(methyl)amino]-4-methoxyphenyl]-2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)ethanone;dihydrochloride?

The canonical SMILES for 1-[3-tert-butyl-5-[2-hydroxyethyl(methyl)amino]-4-methoxyphenyl]-2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)ethanone;dihydrochloride is Cl.Cl.[H]/N=C1/c2c(cc(OCC)c(OCC)c2F)CN1CC(=O)c1cc(N(C)CCO)c(OC)c(C(C)(C)C)c1.

What is the InChIKey of 1-[3-tert-butyl-5-[2-hydroxyethyl(methyl)amino]-4-methoxyphenyl]-2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)ethanone;dihydrochloride?

The InChIKey is TZUODJPSJDGIJI-VBYLOQEISA-N. The full InChI is InChI=1S/C28H38FN3O5.2ClH/c1-8-36-22-14-18-15-32(27(30)23(18)24(29)26(22)37-9-2)16-21(34)17-12-19(28(3,4)5)25(35-7)20(13-17)31(6)10-11-33;;/h12-14,30,33H,8-11,15-16H2,1-7H3;2*1H/b30-27-;;.

What are the key properties of 1-[3-tert-butyl-5-[2-hydroxyethyl(methyl)amino]-4-methoxyphenyl]-2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)ethanone;dihydrochloride?

1-[3-tert-butyl-5-[2-hydroxyethyl(methyl)amino]-4-methoxyphenyl]-2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)ethanone;dihydrochloride has a molecular weight of 588.55 g/mol, XLogP of 5.23, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-tert-butyl-5-[2-hydroxyethyl(methyl)amino]-4-methoxyphenyl]-2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)ethanone;dihydrochloride is sourced from PubChem (CID 25100188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).