benzyl 4-(2-fluorophenyl)-7-oxo-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-triene-12-carboxylate

C23H19FN4O3 — CID 15680235

IUPACbenzyl 4-(2-fluorophenyl)-7-oxo-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-triene-12-carboxylate
SMILESO=C(OCc1ccccc1)N1CCc2[nH]c(=O)n3cc(-c4ccccc4F)nc3c2C1
InChIInChI=1S/C23H19FN4O3/c24-18-9-5-4-8-16(18)20-13-28-21(25-20)17-12-27(11-10-19(17)26-22(28)29)23(30)31-14-15-6-2-1-3-7-15/h1-9,13H,10-12,14H2,(H,26,29)
InChIKeyUGTWYGSNMUJMKL-UHFFFAOYSA-N
MW418.43 g/mol
LogP3.52
Rot. Bonds3

About benzyl 4-(2-fluorophenyl)-7-oxo-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-triene-12-carboxylate

benzyl 4-(2-fluorophenyl)-7-oxo-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-triene-12-carboxylate (PubChem CID 15680235) has the molecular formula C23H19FN4O3 and a molecular weight of 418.43 g/mol. Its IUPAC name is benzyl 4-(2-fluorophenyl)-7-oxo-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-triene-12-carboxylate.

Molecular Properties

Compound Namebenzyl 4-(2-fluorophenyl)-7-oxo-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-triene-12-carboxylate
PubChem CID15680235
Molecular FormulaC23H19FN4O3
Molecular Weight418.43 g/mol
Exact Mass418.14
IUPAC Namebenzyl 4-(2-fluorophenyl)-7-oxo-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-triene-12-carboxylate
SMILESO=C(OCc1ccccc1)N1CCc2[nH]c(=O)n3cc(-c4ccccc4F)nc3c2C1
InChIInChI=1S/C23H19FN4O3/c24-18-9-5-4-8-16(18)20-13-28-21(25-20)17-12-27(11-10-19(17)26-22(28)29)23(30)31-14-15-6-2-1-3-7-15/h1-9,13H,10-12,14H2,(H,26,29)
InChIKeyUGTWYGSNMUJMKL-UHFFFAOYSA-N
XLogP3.52
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.43
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze benzyl 4-(2-fluorophenyl)-7-oxo-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-triene-12-carboxylate 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 benzyl 4-(2-fluorophenyl)-7-oxo-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-triene-12-carboxylate?
The IUPAC name of benzyl 4-(2-fluorophenyl)-7-oxo-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-triene-12-carboxylate (CID 15680235) is benzyl 4-(2-fluorophenyl)-7-oxo-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-triene-12-carboxylate.
What is the SMILES notation for benzyl 4-(2-fluorophenyl)-7-oxo-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-triene-12-carboxylate?
The canonical SMILES for benzyl 4-(2-fluorophenyl)-7-oxo-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-triene-12-carboxylate is O=C(OCc1ccccc1)N1CCc2[nH]c(=O)n3cc(-c4ccccc4F)nc3c2C1.
What is the InChIKey of benzyl 4-(2-fluorophenyl)-7-oxo-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-triene-12-carboxylate?
The InChIKey is UGTWYGSNMUJMKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19FN4O3/c24-18-9-5-4-8-16(18)20-13-28-21(25-20)17-12-27(11-10-19(17)26-22(28)29)23(30)31-14-15-6-2-1-3-7-15/h1-9,13H,10-12,14H2,(H,26,29).
What are the key properties of benzyl 4-(2-fluorophenyl)-7-oxo-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-triene-12-carboxylate?
benzyl 4-(2-fluorophenyl)-7-oxo-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-triene-12-carboxylate has a molecular weight of 418.43 g/mol, XLogP of 3.52, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-(2-fluorophenyl)-7-oxo-3,6,8,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,4-triene-12-carboxylate is sourced from PubChem (CID 15680235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).