2-(4-fluoro-3-imino-5,6-dimethoxy-1H-isoindol-2-yl)-1-[3-(4-hydroxypiperidin-1-yl)-4-methoxy-5-propan-2-ylphenyl]ethanone

C27H34FN3O5 — CID 67139540

About 2-(4-fluoro-3-imino-5,6-dimethoxy-1H-isoindol-2-yl)-1-[3-(4-hydroxypiperidin-1-yl)-4-methoxy-5-propan-2-ylphenyl]ethanone

2-(4-fluoro-3-imino-5,6-dimethoxy-1H-isoindol-2-yl)-1-[3-(4-hydroxypiperidin-1-yl)-4-methoxy-5-propan-2-ylphenyl]ethanone (PubChem CID 67139540) has the molecular formula C27H34FN3O5 and a molecular weight of 499.58 g/mol. Its IUPAC name is 2-(4-fluoro-3-imino-5,6-dimethoxy-1H-isoindol-2-yl)-1-[3-(4-hydroxypiperidin-1-yl)-4-methoxy-5-propan-2-ylphenyl]ethanone.

Molecular Properties

• Compound Name: 2-(4-fluoro-3-imino-5,6-dimethoxy-1H-isoindol-2-yl)-1-[3-(4-hydroxypiperidin-1-yl)-4-methoxy-5-propan-2-ylphenyl]ethanone
• PubChem CID: 67139540
• Molecular Formula: C27H34FN3O5
• Molecular Weight: 499.58 g/mol
• Exact Mass: 499.25
• IUPAC Name: 2-(4-fluoro-3-imino-5,6-dimethoxy-1H-isoindol-2-yl)-1-[3-(4-hydroxypiperidin-1-yl)-4-methoxy-5-propan-2-ylphenyl]ethanone
• SMILES: [H]/N=C1/c2c(cc(OC)c(OC)c2F)CN1CC(=O)c1cc(C(C)C)c(OC)c(N2CCC(O)CC2)c1
• InChI: InChI=1S/C27H34FN3O5/c1-15(2)19-10-16(11-20(25(19)35-4)30-8-6-18(32)7-9-30)21(33)14-31-13-17-12-22(34-3)26(36-5)24(28)23(17)27(31)29/h10-12,15,18,29,32H,6-9,13-14H2,1-5H3/b29-27-
• InChIKey: YKFLZICTDCPCPR-OHYPFYFLSA-N
• XLogP: 3.96
• TPSA: 95.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.58
LogP ≤ 5	3.96
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-(4-fluoro-3-imino-5,6-dimethoxy-1H-isoindol-2-yl)-1-[3-(4-hydroxypiperidin-1-yl)-4-methoxy-5-propan-2-ylphenyl]ethanone?

The IUPAC name of 2-(4-fluoro-3-imino-5,6-dimethoxy-1H-isoindol-2-yl)-1-[3-(4-hydroxypiperidin-1-yl)-4-methoxy-5-propan-2-ylphenyl]ethanone (CID 67139540) is 2-(4-fluoro-3-imino-5,6-dimethoxy-1H-isoindol-2-yl)-1-[3-(4-hydroxypiperidin-1-yl)-4-methoxy-5-propan-2-ylphenyl]ethanone.

What is the SMILES notation for 2-(4-fluoro-3-imino-5,6-dimethoxy-1H-isoindol-2-yl)-1-[3-(4-hydroxypiperidin-1-yl)-4-methoxy-5-propan-2-ylphenyl]ethanone?

The canonical SMILES for 2-(4-fluoro-3-imino-5,6-dimethoxy-1H-isoindol-2-yl)-1-[3-(4-hydroxypiperidin-1-yl)-4-methoxy-5-propan-2-ylphenyl]ethanone is [H]/N=C1/c2c(cc(OC)c(OC)c2F)CN1CC(=O)c1cc(C(C)C)c(OC)c(N2CCC(O)CC2)c1.

What is the InChIKey of 2-(4-fluoro-3-imino-5,6-dimethoxy-1H-isoindol-2-yl)-1-[3-(4-hydroxypiperidin-1-yl)-4-methoxy-5-propan-2-ylphenyl]ethanone?

The InChIKey is YKFLZICTDCPCPR-OHYPFYFLSA-N. The full InChI is InChI=1S/C27H34FN3O5/c1-15(2)19-10-16(11-20(25(19)35-4)30-8-6-18(32)7-9-30)21(33)14-31-13-17-12-22(34-3)26(36-5)24(28)23(17)27(31)29/h10-12,15,18,29,32H,6-9,13-14H2,1-5H3/b29-27-.

What are the key properties of 2-(4-fluoro-3-imino-5,6-dimethoxy-1H-isoindol-2-yl)-1-[3-(4-hydroxypiperidin-1-yl)-4-methoxy-5-propan-2-ylphenyl]ethanone?

2-(4-fluoro-3-imino-5,6-dimethoxy-1H-isoindol-2-yl)-1-[3-(4-hydroxypiperidin-1-yl)-4-methoxy-5-propan-2-ylphenyl]ethanone has a molecular weight of 499.58 g/mol, XLogP of 3.96, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-fluoro-3-imino-5,6-dimethoxy-1H-isoindol-2-yl)-1-[3-(4-hydroxypiperidin-1-yl)-4-methoxy-5-propan-2-ylphenyl]ethanone is sourced from PubChem (CID 67139540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).