1-[3-tert-butyl-5-(3-hydroxypyrrolidin-1-yl)-4-methoxyphenyl]-2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)ethanone

C29H38FN3O5 — CID 67136515

About 1-[3-tert-butyl-5-(3-hydroxypyrrolidin-1-yl)-4-methoxyphenyl]-2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)ethanone

1-[3-tert-butyl-5-(3-hydroxypyrrolidin-1-yl)-4-methoxyphenyl]-2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)ethanone (PubChem CID 67136515) has the molecular formula C29H38FN3O5 and a molecular weight of 527.64 g/mol. Its IUPAC name is 1-[3-tert-butyl-5-(3-hydroxypyrrolidin-1-yl)-4-methoxyphenyl]-2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)ethanone.

Molecular Properties

• Compound Name: 1-[3-tert-butyl-5-(3-hydroxypyrrolidin-1-yl)-4-methoxyphenyl]-2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)ethanone
• PubChem CID: 67136515
• Molecular Formula: C29H38FN3O5
• Molecular Weight: 527.64 g/mol
• Exact Mass: 527.28
• IUPAC Name: 1-[3-tert-butyl-5-(3-hydroxypyrrolidin-1-yl)-4-methoxyphenyl]-2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)ethanone
• SMILES: [H]/N=C1/c2c(cc(OCC)c(OCC)c2F)CN1CC(=O)c1cc(N2CCC(O)C2)c(OC)c(C(C)(C)C)c1
• InChI: InChI=1S/C29H38FN3O5/c1-7-37-23-13-18-14-33(28(31)24(18)25(30)27(23)38-8-2)16-22(35)17-11-20(29(3,4)5)26(36-6)21(12-17)32-10-9-19(34)15-32/h11-13,19,31,34H,7-10,14-16H2,1-6H3/b31-28-
• InChIKey: HGWJWBWUGAOCBH-PNOGMODKSA-N
• XLogP: 4.52
• TPSA: 95.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.64
LogP ≤ 5	4.52
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-(3-hydroxypyrrolidin-1-yl)-4-methoxyphenyl]-2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)ethanone?

The IUPAC name of 1-[3-tert-butyl-5-(3-hydroxypyrrolidin-1-yl)-4-methoxyphenyl]-2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)ethanone (CID 67136515) is 1-[3-tert-butyl-5-(3-hydroxypyrrolidin-1-yl)-4-methoxyphenyl]-2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)ethanone.

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

The canonical SMILES for 1-[3-tert-butyl-5-(3-hydroxypyrrolidin-1-yl)-4-methoxyphenyl]-2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)ethanone is [H]/N=C1/c2c(cc(OCC)c(OCC)c2F)CN1CC(=O)c1cc(N2CCC(O)C2)c(OC)c(C(C)(C)C)c1.

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

The InChIKey is HGWJWBWUGAOCBH-PNOGMODKSA-N. The full InChI is InChI=1S/C29H38FN3O5/c1-7-37-23-13-18-14-33(28(31)24(18)25(30)27(23)38-8-2)16-22(35)17-11-20(29(3,4)5)26(36-6)21(12-17)32-10-9-19(34)15-32/h11-13,19,31,34H,7-10,14-16H2,1-6H3/b31-28-.

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

1-[3-tert-butyl-5-(3-hydroxypyrrolidin-1-yl)-4-methoxyphenyl]-2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)ethanone has a molecular weight of 527.64 g/mol, XLogP of 4.52, 9 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-(3-hydroxypyrrolidin-1-yl)-4-methoxyphenyl]-2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)ethanone is sourced from PubChem (CID 67136515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).