[3-(acetyloxymethyl)-2-(10-fluoro-1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)-4-pyridinyl]boronic acid

C19H21BFN3O5 — CID 86684434

About [3-(acetyloxymethyl)-2-(10-fluoro-1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)-4-pyridinyl]boronic acid

[3-(acetyloxymethyl)-2-(10-fluoro-1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)-4-pyridinyl]boronic acid (PubChem CID 86684434) has the molecular formula C19H21BFN3O5 and a molecular weight of 401.20 g/mol. Its IUPAC name is [3-(acetyloxymethyl)-2-(10-fluoro-1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)-4-pyridinyl]boronic acid.

Molecular Properties

• Compound Name: [3-(acetyloxymethyl)-2-(10-fluoro-1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)-4-pyridinyl]boronic acid
• PubChem CID: 86684434
• Molecular Formula: C19H21BFN3O5
• Molecular Weight: 401.20 g/mol
• Exact Mass: 401.16
• IUPAC Name: [3-(acetyloxymethyl)-2-(10-fluoro-1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)-4-pyridinyl]boronic acid
• SMILES: CC(=O)OCc1c(B(O)O)ccnc1N1CCn2c3c(c(F)c2C1=O)CCCC3
• InChI: InChI=1S/C19H21BFN3O5/c1-11(25)29-10-13-14(20(27)28)6-7-22-18(13)24-9-8-23-15-5-3-2-4-12(15)16(21)17(23)19(24)26/h6-7,27-28H,2-5,8-10H2,1H3
• InChIKey: BZIAICPPXJVWKF-UHFFFAOYSA-N
• XLogP: 0.30
• TPSA: 104.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	401.20
LogP ≤ 5	0.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-(acetyloxymethyl)-2-(10-fluoro-1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)-4-pyridinyl]boronic acid?

The IUPAC name of [3-(acetyloxymethyl)-2-(10-fluoro-1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)-4-pyridinyl]boronic acid (CID 86684434) is [3-(acetyloxymethyl)-2-(10-fluoro-1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)-4-pyridinyl]boronic acid.

What is the SMILES notation for [3-(acetyloxymethyl)-2-(10-fluoro-1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)-4-pyridinyl]boronic acid?

The canonical SMILES for [3-(acetyloxymethyl)-2-(10-fluoro-1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)-4-pyridinyl]boronic acid is CC(=O)OCc1c(B(O)O)ccnc1N1CCn2c3c(c(F)c2C1=O)CCCC3.

What is the InChIKey of [3-(acetyloxymethyl)-2-(10-fluoro-1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)-4-pyridinyl]boronic acid?

The InChIKey is BZIAICPPXJVWKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BFN3O5/c1-11(25)29-10-13-14(20(27)28)6-7-22-18(13)24-9-8-23-15-5-3-2-4-12(15)16(21)17(23)19(24)26/h6-7,27-28H,2-5,8-10H2,1H3.

What are the key properties of [3-(acetyloxymethyl)-2-(10-fluoro-1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)-4-pyridinyl]boronic acid?

[3-(acetyloxymethyl)-2-(10-fluoro-1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)-4-pyridinyl]boronic acid has a molecular weight of 401.20 g/mol, XLogP of 0.30, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(acetyloxymethyl)-2-(10-fluoro-1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)-4-pyridinyl]boronic acid is sourced from PubChem (CID 86684434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).