4-(2,4-difluorophenyl)-N-ethyl-5-oxo-3,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraene-10-carboxamide

C16H12F2N6O2 — CID 56966686

IUPAC4-(2,4-difluorophenyl)-N-ethyl-5-oxo-3,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraene-10-carboxamide
SMILESCCNC(=O)n1ncc2c3[nH]n(-c4ccc(F)cc4F)c(=O)c3cnc21
InChIInChI=1S/C16H12F2N6O2/c1-2-19-16(26)24-14-9(7-21-24)13-10(6-20-14)15(25)23(22-13)12-4-3-8(17)5-11(12)18/h3-7,22H,2H2,1H3,(H,19,26)
InChIKeyTUSJGAUYVIGNLQ-UHFFFAOYSA-N
MW358.31 g/mol
LogP1.92
Rot. Bonds2

About 4-(2,4-difluorophenyl)-N-ethyl-5-oxo-3,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraene-10-carboxamide

4-(2,4-difluorophenyl)-N-ethyl-5-oxo-3,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraene-10-carboxamide (PubChem CID 56966686) has the molecular formula C16H12F2N6O2 and a molecular weight of 358.31 g/mol. Its IUPAC name is 4-(2,4-difluorophenyl)-N-ethyl-5-oxo-3,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraene-10-carboxamide.

Molecular Properties

Compound Name4-(2,4-difluorophenyl)-N-ethyl-5-oxo-3,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraene-10-carboxamide
PubChem CID56966686
Molecular FormulaC16H12F2N6O2
Molecular Weight358.31 g/mol
Exact Mass358.10
IUPAC Name4-(2,4-difluorophenyl)-N-ethyl-5-oxo-3,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraene-10-carboxamide
SMILESCCNC(=O)n1ncc2c3[nH]n(-c4ccc(F)cc4F)c(=O)c3cnc21
InChIInChI=1S/C16H12F2N6O2/c1-2-19-16(26)24-14-9(7-21-24)13-10(6-20-14)15(25)23(22-13)12-4-3-8(17)5-11(12)18/h3-7,22H,2H2,1H3,(H,19,26)
InChIKeyTUSJGAUYVIGNLQ-UHFFFAOYSA-N
XLogP1.92
TPSA97.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.31
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_65_B(7)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2,4-difluorophenyl)-N-ethyl-5-oxo-3,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraene-10-carboxamide?
The IUPAC name of 4-(2,4-difluorophenyl)-N-ethyl-5-oxo-3,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraene-10-carboxamide (CID 56966686) is 4-(2,4-difluorophenyl)-N-ethyl-5-oxo-3,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraene-10-carboxamide.
What is the SMILES notation for 4-(2,4-difluorophenyl)-N-ethyl-5-oxo-3,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraene-10-carboxamide?
The canonical SMILES for 4-(2,4-difluorophenyl)-N-ethyl-5-oxo-3,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraene-10-carboxamide is CCNC(=O)n1ncc2c3[nH]n(-c4ccc(F)cc4F)c(=O)c3cnc21.
What is the InChIKey of 4-(2,4-difluorophenyl)-N-ethyl-5-oxo-3,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraene-10-carboxamide?
The InChIKey is TUSJGAUYVIGNLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F2N6O2/c1-2-19-16(26)24-14-9(7-21-24)13-10(6-20-14)15(25)23(22-13)12-4-3-8(17)5-11(12)18/h3-7,22H,2H2,1H3,(H,19,26).
What are the key properties of 4-(2,4-difluorophenyl)-N-ethyl-5-oxo-3,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraene-10-carboxamide?
4-(2,4-difluorophenyl)-N-ethyl-5-oxo-3,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraene-10-carboxamide has a molecular weight of 358.31 g/mol, XLogP of 1.92, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-difluorophenyl)-N-ethyl-5-oxo-3,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraene-10-carboxamide is sourced from PubChem (CID 56966686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).