8-oxo-N-[[4-(trifluoromethoxy)phenyl]methyl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-triene-11-carboxamide

C18H16F3N5O3 — CID 53184019

IUPAC8-oxo-N-[[4-(trifluoromethoxy)phenyl]methyl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-triene-11-carboxamide
SMILESO=C(NCc1ccc(OC(F)(F)F)cc1)N1CCc2nc3cc[nH]n3c(=O)c2C1
InChIInChI=1S/C18H16F3N5O3/c19-18(20,21)29-12-3-1-11(2-4-12)9-22-17(28)25-8-6-14-13(10-25)16(27)26-15(24-14)5-7-23-26/h1-5,7,23H,6,8-10H2,(H,22,28)
InChIKeyMFYJLSURFGAJJC-UHFFFAOYSA-N
MW407.35 g/mol
LogP2.19
Rot. Bonds3

About 8-oxo-N-[[4-(trifluoromethoxy)phenyl]methyl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-triene-11-carboxamide

8-oxo-N-[[4-(trifluoromethoxy)phenyl]methyl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-triene-11-carboxamide (PubChem CID 53184019) has the molecular formula C18H16F3N5O3 and a molecular weight of 407.35 g/mol. Its IUPAC name is 8-oxo-N-[[4-(trifluoromethoxy)phenyl]methyl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-triene-11-carboxamide.

Molecular Properties

Compound Name8-oxo-N-[[4-(trifluoromethoxy)phenyl]methyl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-triene-11-carboxamide
PubChem CID53184019
Molecular FormulaC18H16F3N5O3
Molecular Weight407.35 g/mol
Exact Mass407.12
IUPAC Name8-oxo-N-[[4-(trifluoromethoxy)phenyl]methyl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-triene-11-carboxamide
SMILESO=C(NCc1ccc(OC(F)(F)F)cc1)N1CCc2nc3cc[nH]n3c(=O)c2C1
InChIInChI=1S/C18H16F3N5O3/c19-18(20,21)29-12-3-1-11(2-4-12)9-22-17(28)25-8-6-14-13(10-25)16(27)26-15(24-14)5-7-23-26/h1-5,7,23H,6,8-10H2,(H,22,28)
InChIKeyMFYJLSURFGAJJC-UHFFFAOYSA-N
XLogP2.19
TPSA91.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.35
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 8-oxo-N-[[4-(trifluoromethoxy)phenyl]methyl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-triene-11-carboxamide 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 8-oxo-N-[[4-(trifluoromethoxy)phenyl]methyl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-triene-11-carboxamide?
The IUPAC name of 8-oxo-N-[[4-(trifluoromethoxy)phenyl]methyl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-triene-11-carboxamide (CID 53184019) is 8-oxo-N-[[4-(trifluoromethoxy)phenyl]methyl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-triene-11-carboxamide.
What is the SMILES notation for 8-oxo-N-[[4-(trifluoromethoxy)phenyl]methyl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-triene-11-carboxamide?
The canonical SMILES for 8-oxo-N-[[4-(trifluoromethoxy)phenyl]methyl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-triene-11-carboxamide is O=C(NCc1ccc(OC(F)(F)F)cc1)N1CCc2nc3cc[nH]n3c(=O)c2C1.
What is the InChIKey of 8-oxo-N-[[4-(trifluoromethoxy)phenyl]methyl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-triene-11-carboxamide?
The InChIKey is MFYJLSURFGAJJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3N5O3/c19-18(20,21)29-12-3-1-11(2-4-12)9-22-17(28)25-8-6-14-13(10-25)16(27)26-15(24-14)5-7-23-26/h1-5,7,23H,6,8-10H2,(H,22,28).
What are the key properties of 8-oxo-N-[[4-(trifluoromethoxy)phenyl]methyl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-triene-11-carboxamide?
8-oxo-N-[[4-(trifluoromethoxy)phenyl]methyl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-triene-11-carboxamide has a molecular weight of 407.35 g/mol, XLogP of 2.19, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-oxo-N-[[4-(trifluoromethoxy)phenyl]methyl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-triene-11-carboxamide is sourced from PubChem (CID 53184019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).