[2-ethoxy-4-(11-methyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-5-yl)phenyl] 4-fluorobenzoate

C25H24FN3O4S — CID 3816379

IUPAC[2-ethoxy-4-(11-methyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-5-yl)phenyl] 4-fluorobenzoate
SMILESCCOc1cc(C2NC(=O)c3c(sc4c3CCN(C)C4)N2)ccc1OC(=O)c1ccc(F)cc1
InChIInChI=1S/C25H24FN3O4S/c1-3-32-19-12-15(6-9-18(19)33-25(31)14-4-7-16(26)8-5-14)22-27-23(30)21-17-10-11-29(2)13-20(17)34-24(21)28-22/h4-9,12,22,28H,3,10-11,13H2,1-2H3,(H,27,30)
InChIKeyFAGDSBOVRYGMMT-UHFFFAOYSA-N
MW481.55 g/mol
LogP4.35
Rot. Bonds5

About [2-ethoxy-4-(11-methyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-5-yl)phenyl] 4-fluorobenzoate

[2-ethoxy-4-(11-methyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-5-yl)phenyl] 4-fluorobenzoate (PubChem CID 3816379) has the molecular formula C25H24FN3O4S and a molecular weight of 481.55 g/mol. Its IUPAC name is [2-ethoxy-4-(11-methyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-5-yl)phenyl] 4-fluorobenzoate.

Molecular Properties

Compound Name[2-ethoxy-4-(11-methyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-5-yl)phenyl] 4-fluorobenzoate
PubChem CID3816379
Molecular FormulaC25H24FN3O4S
Molecular Weight481.55 g/mol
Exact Mass481.15
IUPAC Name[2-ethoxy-4-(11-methyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-5-yl)phenyl] 4-fluorobenzoate
SMILESCCOc1cc(C2NC(=O)c3c(sc4c3CCN(C)C4)N2)ccc1OC(=O)c1ccc(F)cc1
InChIInChI=1S/C25H24FN3O4S/c1-3-32-19-12-15(6-9-18(19)33-25(31)14-4-7-16(26)8-5-14)22-27-23(30)21-17-10-11-29(2)13-20(17)34-24(21)28-22/h4-9,12,22,28H,3,10-11,13H2,1-2H3,(H,27,30)
InChIKeyFAGDSBOVRYGMMT-UHFFFAOYSA-N
XLogP4.35
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.55
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [2-ethoxy-4-(11-methyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-5-yl)phenyl] 4-fluorobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-ethoxy-4-(11-methyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-5-yl)phenyl] 4-fluorobenzoate?
The IUPAC name of [2-ethoxy-4-(11-methyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-5-yl)phenyl] 4-fluorobenzoate (CID 3816379) is [2-ethoxy-4-(11-methyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-5-yl)phenyl] 4-fluorobenzoate.
What is the SMILES notation for [2-ethoxy-4-(11-methyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-5-yl)phenyl] 4-fluorobenzoate?
The canonical SMILES for [2-ethoxy-4-(11-methyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-5-yl)phenyl] 4-fluorobenzoate is CCOc1cc(C2NC(=O)c3c(sc4c3CCN(C)C4)N2)ccc1OC(=O)c1ccc(F)cc1.
What is the InChIKey of [2-ethoxy-4-(11-methyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-5-yl)phenyl] 4-fluorobenzoate?
The InChIKey is FAGDSBOVRYGMMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN3O4S/c1-3-32-19-12-15(6-9-18(19)33-25(31)14-4-7-16(26)8-5-14)22-27-23(30)21-17-10-11-29(2)13-20(17)34-24(21)28-22/h4-9,12,22,28H,3,10-11,13H2,1-2H3,(H,27,30).
What are the key properties of [2-ethoxy-4-(11-methyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-5-yl)phenyl] 4-fluorobenzoate?
[2-ethoxy-4-(11-methyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-5-yl)phenyl] 4-fluorobenzoate has a molecular weight of 481.55 g/mol, XLogP of 4.35, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-ethoxy-4-(11-methyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-5-yl)phenyl] 4-fluorobenzoate is sourced from PubChem (CID 3816379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).