8-amino-6-[[3-(benzimidazol-1-yl)-2-hydroxypropyl]amino]-7-fluoro-10-oxospiro[4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-2,1'-cyclopentane]-11-carboxylic acid

C26H26FN5O5 — CID 25253046

About 8-amino-6-[[3-(benzimidazol-1-yl)-2-hydroxypropyl]amino]-7-fluoro-10-oxospiro[4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-2,1'-cyclopentane]-11-carboxylic acid

8-amino-6-[[3-(benzimidazol-1-yl)-2-hydroxypropyl]amino]-7-fluoro-10-oxospiro[4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-2,1'-cyclopentane]-11-carboxylic acid (PubChem CID 25253046) has the molecular formula C26H26FN5O5 and a molecular weight of 507.52 g/mol. Its IUPAC name is 8-amino-6-[[3-(benzimidazol-1-yl)-2-hydroxypropyl]amino]-7-fluoro-10-oxospiro[4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-2,1'-cyclopentane]-11-carboxylic acid.

Molecular Properties

• Compound Name: 8-amino-6-[[3-(benzimidazol-1-yl)-2-hydroxypropyl]amino]-7-fluoro-10-oxospiro[4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-2,1'-cyclopentane]-11-carboxylic acid
• PubChem CID: 25253046
• Molecular Formula: C26H26FN5O5
• Molecular Weight: 507.52 g/mol
• Exact Mass: 507.19
• IUPAC Name: 8-amino-6-[[3-(benzimidazol-1-yl)-2-hydroxypropyl]amino]-7-fluoro-10-oxospiro[4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-2,1'-cyclopentane]-11-carboxylic acid
• SMILES: Nc1c(F)c(NCC(O)Cn2cnc3ccccc32)c2c3c1c(=O)c(C(=O)O)cn3C1(CCCC1)CO2
• InChI: InChI=1S/C26H26FN5O5/c27-19-20(28)18-22-24(21(19)29-9-14(33)10-31-13-30-16-5-1-2-6-17(16)31)37-12-26(7-3-4-8-26)32(22)11-15(23(18)34)25(35)36/h1-2,5-6,11,13-14,29,33H,3-4,7-10,12,28H2,(H,35,36)
• InChIKey: SGOFUVFFFPFHAD-UHFFFAOYSA-N
• XLogP: 2.91
• TPSA: 144.63 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.52
LogP ≤ 5	2.91
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-amino-6-[[3-(benzimidazol-1-yl)-2-hydroxypropyl]amino]-7-fluoro-10-oxospiro[4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-2,1'-cyclopentane]-11-carboxylic acid?

The IUPAC name of 8-amino-6-[[3-(benzimidazol-1-yl)-2-hydroxypropyl]amino]-7-fluoro-10-oxospiro[4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-2,1'-cyclopentane]-11-carboxylic acid (CID 25253046) is 8-amino-6-[[3-(benzimidazol-1-yl)-2-hydroxypropyl]amino]-7-fluoro-10-oxospiro[4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-2,1'-cyclopentane]-11-carboxylic acid.

What is the SMILES notation for 8-amino-6-[[3-(benzimidazol-1-yl)-2-hydroxypropyl]amino]-7-fluoro-10-oxospiro[4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-2,1'-cyclopentane]-11-carboxylic acid?

The canonical SMILES for 8-amino-6-[[3-(benzimidazol-1-yl)-2-hydroxypropyl]amino]-7-fluoro-10-oxospiro[4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-2,1'-cyclopentane]-11-carboxylic acid is Nc1c(F)c(NCC(O)Cn2cnc3ccccc32)c2c3c1c(=O)c(C(=O)O)cn3C1(CCCC1)CO2.

What is the InChIKey of 8-amino-6-[[3-(benzimidazol-1-yl)-2-hydroxypropyl]amino]-7-fluoro-10-oxospiro[4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-2,1'-cyclopentane]-11-carboxylic acid?

The InChIKey is SGOFUVFFFPFHAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN5O5/c27-19-20(28)18-22-24(21(19)29-9-14(33)10-31-13-30-16-5-1-2-6-17(16)31)37-12-26(7-3-4-8-26)32(22)11-15(23(18)34)25(35)36/h1-2,5-6,11,13-14,29,33H,3-4,7-10,12,28H2,(H,35,36).

What are the key properties of 8-amino-6-[[3-(benzimidazol-1-yl)-2-hydroxypropyl]amino]-7-fluoro-10-oxospiro[4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-2,1'-cyclopentane]-11-carboxylic acid?

8-amino-6-[[3-(benzimidazol-1-yl)-2-hydroxypropyl]amino]-7-fluoro-10-oxospiro[4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-2,1'-cyclopentane]-11-carboxylic acid has a molecular weight of 507.52 g/mol, XLogP of 2.91, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 8-amino-6-[[3-(benzimidazol-1-yl)-2-hydroxypropyl]amino]-7-fluoro-10-oxospiro[4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-2,1'-cyclopentane]-11-carboxylic acid is sourced from PubChem (CID 25253046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).