8-amino-6-[3-(benzimidazol-1-yl)propylamino]-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

C26H26FN5O4 — CID 25254443

IUPAC8-amino-6-[3-(benzimidazol-1-yl)propylamino]-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
SMILESNc1c(F)c(NCCCn2cnc3ccccc32)c2c3c1c(=O)c(C(=O)O)cn3C1(CCCC1)CO2
InChIInChI=1S/C26H26FN5O4/c27-19-20(28)18-22-24(21(19)29-10-5-11-31-14-30-16-6-1-2-7-17(16)31)36-13-26(8-3-4-9-26)32(22)12-15(23(18)33)25(34)35/h1-2,6-7,12,14,29H,3-5,8-11,13,28H2,(H,34,35)
InChIKeyBGXJWIVDJZCHLT-UHFFFAOYSA-N
MW491.52 g/mol
LogP3.93
Rot. Bonds6

About 8-amino-6-[3-(benzimidazol-1-yl)propylamino]-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)propylamino]-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 25254443) has the molecular formula C26H26FN5O4 and a molecular weight of 491.52 g/mol. Its IUPAC name is 8-amino-6-[3-(benzimidazol-1-yl)propylamino]-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 Name8-amino-6-[3-(benzimidazol-1-yl)propylamino]-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 CID25254443
Molecular FormulaC26H26FN5O4
Molecular Weight491.52 g/mol
Exact Mass491.20
IUPAC Name8-amino-6-[3-(benzimidazol-1-yl)propylamino]-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
SMILESNc1c(F)c(NCCCn2cnc3ccccc32)c2c3c1c(=O)c(C(=O)O)cn3C1(CCCC1)CO2
InChIInChI=1S/C26H26FN5O4/c27-19-20(28)18-22-24(21(19)29-10-5-11-31-14-30-16-6-1-2-7-17(16)31)36-13-26(8-3-4-9-26)32(22)12-15(23(18)33)25(34)35/h1-2,6-7,12,14,29H,3-5,8-11,13,28H2,(H,34,35)
InChIKeyBGXJWIVDJZCHLT-UHFFFAOYSA-N
XLogP3.93
TPSA124.40 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.52
LogP ≤ 53.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-amino-6-[3-(benzimidazol-1-yl)propylamino]-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)propylamino]-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 25254443) is 8-amino-6-[3-(benzimidazol-1-yl)propylamino]-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)propylamino]-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)propylamino]-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(NCCCn2cnc3ccccc32)c2c3c1c(=O)c(C(=O)O)cn3C1(CCCC1)CO2.
What is the InChIKey of 8-amino-6-[3-(benzimidazol-1-yl)propylamino]-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 BGXJWIVDJZCHLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN5O4/c27-19-20(28)18-22-24(21(19)29-10-5-11-31-14-30-16-6-1-2-7-17(16)31)36-13-26(8-3-4-9-26)32(22)12-15(23(18)33)25(34)35/h1-2,6-7,12,14,29H,3-5,8-11,13,28H2,(H,34,35).
What are the key properties of 8-amino-6-[3-(benzimidazol-1-yl)propylamino]-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)propylamino]-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 491.52 g/mol, XLogP of 3.93, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-amino-6-[3-(benzimidazol-1-yl)propylamino]-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 25254443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).