11-acetyl-8-amino-6-[3-(benzimidazol-1-yl)propylamino]-7-fluorospiro[4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-2,1'-cyclopentane]-10-one

C27H28FN5O3 — CID 58134786

IUPAC11-acetyl-8-amino-6-[3-(benzimidazol-1-yl)propylamino]-7-fluorospiro[4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-2,1'-cyclopentane]-10-one
SMILESCC(=O)c1cn2c3c(c(NCCCn4cnc5ccccc54)c(F)c(N)c3c1=O)OCC21CCCC1
InChIInChI=1S/C27H28FN5O3/c1-16(34)17-13-33-24-20(25(17)35)22(29)21(28)23(26(24)36-14-27(33)9-4-5-10-27)30-11-6-12-32-15-31-18-7-2-3-8-19(18)32/h2-3,7-8,13,15,30H,4-6,9-12,14,29H2,1H3
InChIKeyONCIRDWXGAQGEX-UHFFFAOYSA-N
MW489.55 g/mol
LogP4.44
Rot. Bonds6

About 11-acetyl-8-amino-6-[3-(benzimidazol-1-yl)propylamino]-7-fluorospiro[4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-2,1'-cyclopentane]-10-one

11-acetyl-8-amino-6-[3-(benzimidazol-1-yl)propylamino]-7-fluorospiro[4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-2,1'-cyclopentane]-10-one (PubChem CID 58134786) has the molecular formula C27H28FN5O3 and a molecular weight of 489.55 g/mol. Its IUPAC name is 11-acetyl-8-amino-6-[3-(benzimidazol-1-yl)propylamino]-7-fluorospiro[4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-2,1'-cyclopentane]-10-one.

Molecular Properties

Compound Name11-acetyl-8-amino-6-[3-(benzimidazol-1-yl)propylamino]-7-fluorospiro[4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-2,1'-cyclopentane]-10-one
PubChem CID58134786
Molecular FormulaC27H28FN5O3
Molecular Weight489.55 g/mol
Exact Mass489.22
IUPAC Name11-acetyl-8-amino-6-[3-(benzimidazol-1-yl)propylamino]-7-fluorospiro[4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-2,1'-cyclopentane]-10-one
SMILESCC(=O)c1cn2c3c(c(NCCCn4cnc5ccccc54)c(F)c(N)c3c1=O)OCC21CCCC1
InChIInChI=1S/C27H28FN5O3/c1-16(34)17-13-33-24-20(25(17)35)22(29)21(28)23(26(24)36-14-27(33)9-4-5-10-27)30-11-6-12-32-15-31-18-7-2-3-8-19(18)32/h2-3,7-8,13,15,30H,4-6,9-12,14,29H2,1H3
InChIKeyONCIRDWXGAQGEX-UHFFFAOYSA-N
XLogP4.44
TPSA104.17 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.55
LogP ≤ 54.44
H-Bond Donors ≤ 52
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 11-acetyl-8-amino-6-[3-(benzimidazol-1-yl)propylamino]-7-fluorospiro[4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-2,1'-cyclopentane]-10-one?
The IUPAC name of 11-acetyl-8-amino-6-[3-(benzimidazol-1-yl)propylamino]-7-fluorospiro[4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-2,1'-cyclopentane]-10-one (CID 58134786) is 11-acetyl-8-amino-6-[3-(benzimidazol-1-yl)propylamino]-7-fluorospiro[4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-2,1'-cyclopentane]-10-one.
What is the SMILES notation for 11-acetyl-8-amino-6-[3-(benzimidazol-1-yl)propylamino]-7-fluorospiro[4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-2,1'-cyclopentane]-10-one?
The canonical SMILES for 11-acetyl-8-amino-6-[3-(benzimidazol-1-yl)propylamino]-7-fluorospiro[4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-2,1'-cyclopentane]-10-one is CC(=O)c1cn2c3c(c(NCCCn4cnc5ccccc54)c(F)c(N)c3c1=O)OCC21CCCC1.
What is the InChIKey of 11-acetyl-8-amino-6-[3-(benzimidazol-1-yl)propylamino]-7-fluorospiro[4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-2,1'-cyclopentane]-10-one?
The InChIKey is ONCIRDWXGAQGEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN5O3/c1-16(34)17-13-33-24-20(25(17)35)22(29)21(28)23(26(24)36-14-27(33)9-4-5-10-27)30-11-6-12-32-15-31-18-7-2-3-8-19(18)32/h2-3,7-8,13,15,30H,4-6,9-12,14,29H2,1H3.
What are the key properties of 11-acetyl-8-amino-6-[3-(benzimidazol-1-yl)propylamino]-7-fluorospiro[4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-2,1'-cyclopentane]-10-one?
11-acetyl-8-amino-6-[3-(benzimidazol-1-yl)propylamino]-7-fluorospiro[4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-2,1'-cyclopentane]-10-one has a molecular weight of 489.55 g/mol, XLogP of 4.44, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 11-acetyl-8-amino-6-[3-(benzimidazol-1-yl)propylamino]-7-fluorospiro[4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-2,1'-cyclopentane]-10-one is sourced from PubChem (CID 58134786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).