11-acetyl-8-amino-6-[3-(1,1-dioxo-1,2-benzothiazol-3-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

C27H27FN4O5S — CID 58134734

About 11-acetyl-8-amino-6-[3-(1,1-dioxo-1,2-benzothiazol-3-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-(1,1-dioxo-1,2-benzothiazol-3-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 58134734) has the molecular formula C27H27FN4O5S and a molecular weight of 538.60 g/mol. Its IUPAC name is 11-acetyl-8-amino-6-[3-(1,1-dioxo-1,2-benzothiazol-3-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 Name: 11-acetyl-8-amino-6-[3-(1,1-dioxo-1,2-benzothiazol-3-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: 58134734
• Molecular Formula: C27H27FN4O5S
• Molecular Weight: 538.60 g/mol
• Exact Mass: 538.17
• IUPAC Name: 11-acetyl-8-amino-6-[3-(1,1-dioxo-1,2-benzothiazol-3-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
• SMILES: CC(=O)c1cn2c3c(c(NCCCC4=NS(=O)(=O)c5ccccc54)c(F)c(N)c3c1=O)OCC21CCCC1
• InChI: InChI=1S/C27H27FN4O5S/c1-15(33)17-13-32-24-20(25(17)34)22(29)21(28)23(26(24)37-14-27(32)10-4-5-11-27)30-12-6-8-18-16-7-2-3-9-19(16)38(35,36)31-18/h2-3,7,9,13,30H,4-6,8,10-12,14,29H2,1H3
• InChIKey: VTIOKHYUFFQFDJ-UHFFFAOYSA-N
• XLogP: 3.97
• TPSA: 132.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.60
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 11-acetyl-8-amino-6-[3-(1,1-dioxo-1,2-benzothiazol-3-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-(1,1-dioxo-1,2-benzothiazol-3-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 58134734) is 11-acetyl-8-amino-6-[3-(1,1-dioxo-1,2-benzothiazol-3-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-(1,1-dioxo-1,2-benzothiazol-3-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-(1,1-dioxo-1,2-benzothiazol-3-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(NCCCC4=NS(=O)(=O)c5ccccc54)c(F)c(N)c3c1=O)OCC21CCCC1.

What is the InChIKey of 11-acetyl-8-amino-6-[3-(1,1-dioxo-1,2-benzothiazol-3-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 VTIOKHYUFFQFDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN4O5S/c1-15(33)17-13-32-24-20(25(17)34)22(29)21(28)23(26(24)37-14-27(32)10-4-5-11-27)30-12-6-8-18-16-7-2-3-9-19(16)38(35,36)31-18/h2-3,7,9,13,30H,4-6,8,10-12,14,29H2,1H3.

What are the key properties of 11-acetyl-8-amino-6-[3-(1,1-dioxo-1,2-benzothiazol-3-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-(1,1-dioxo-1,2-benzothiazol-3-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 538.60 g/mol, XLogP of 3.97, 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-(1,1-dioxo-1,2-benzothiazol-3-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 58134734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).