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

C27H28FN5O4 — CID 58134697

IUPAC11-acetyl-8-amino-6-[[3-(benzimidazol-1-yl)-2-hydroxypropyl]amino]-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(NCC(O)Cn4cnc5ccccc54)c(F)c(N)c3c1=O)OCC21CCCC1
InChIInChI=1S/C27H28FN5O4/c1-15(34)17-12-33-24-20(25(17)36)22(29)21(28)23(26(24)37-13-27(33)8-4-5-9-27)30-10-16(35)11-32-14-31-18-6-2-3-7-19(18)32/h2-3,6-7,12,14,16,30,35H,4-5,8-11,13,29H2,1H3
InChIKeyOOHOWZGZNKKYFM-UHFFFAOYSA-N
MW505.55 g/mol
LogP3.41
Rot. Bonds6

About 11-acetyl-8-amino-6-[[3-(benzimidazol-1-yl)-2-hydroxypropyl]amino]-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)-2-hydroxypropyl]amino]-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 58134697) has the molecular formula C27H28FN5O4 and a molecular weight of 505.55 g/mol. Its IUPAC name is 11-acetyl-8-amino-6-[[3-(benzimidazol-1-yl)-2-hydroxypropyl]amino]-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)-2-hydroxypropyl]amino]-7-fluorospiro[4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-2,1'-cyclopentane]-10-one
PubChem CID58134697
Molecular FormulaC27H28FN5O4
Molecular Weight505.55 g/mol
Exact Mass505.21
IUPAC Name11-acetyl-8-amino-6-[[3-(benzimidazol-1-yl)-2-hydroxypropyl]amino]-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(NCC(O)Cn4cnc5ccccc54)c(F)c(N)c3c1=O)OCC21CCCC1
InChIInChI=1S/C27H28FN5O4/c1-15(34)17-12-33-24-20(25(17)36)22(29)21(28)23(26(24)37-13-27(33)8-4-5-9-27)30-10-16(35)11-32-14-31-18-6-2-3-7-19(18)32/h2-3,6-7,12,14,16,30,35H,4-5,8-11,13,29H2,1H3
InChIKeyOOHOWZGZNKKYFM-UHFFFAOYSA-N
XLogP3.41
TPSA124.40 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.55
LogP ≤ 53.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'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)-2-hydroxypropyl]amino]-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)-2-hydroxypropyl]amino]-7-fluorospiro[4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-2,1'-cyclopentane]-10-one (CID 58134697) is 11-acetyl-8-amino-6-[[3-(benzimidazol-1-yl)-2-hydroxypropyl]amino]-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)-2-hydroxypropyl]amino]-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)-2-hydroxypropyl]amino]-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(NCC(O)Cn4cnc5ccccc54)c(F)c(N)c3c1=O)OCC21CCCC1.
What is the InChIKey of 11-acetyl-8-amino-6-[[3-(benzimidazol-1-yl)-2-hydroxypropyl]amino]-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 OOHOWZGZNKKYFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN5O4/c1-15(34)17-12-33-24-20(25(17)36)22(29)21(28)23(26(24)37-13-27(33)8-4-5-9-27)30-10-16(35)11-32-14-31-18-6-2-3-7-19(18)32/h2-3,6-7,12,14,16,30,35H,4-5,8-11,13,29H2,1H3.
What are the key properties of 11-acetyl-8-amino-6-[[3-(benzimidazol-1-yl)-2-hydroxypropyl]amino]-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)-2-hydroxypropyl]amino]-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 505.55 g/mol, XLogP of 3.41, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 11-acetyl-8-amino-6-[[3-(benzimidazol-1-yl)-2-hydroxypropyl]amino]-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 58134697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).