4-(4-fluorophenyl)-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),5,10,12-tetraene-3,7-dione

C14H8FN5O2 — CID 42626153

IUPAC4-(4-fluorophenyl)-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),5,10,12-tetraene-3,7-dione
SMILESO=c1[nH]c2ncccc2n2c(=O)n(-c3ccc(F)cc3)nc12
InChIInChI=1S/C14H8FN5O2/c15-8-3-5-9(6-4-8)20-14(22)19-10-2-1-7-16-11(10)17-13(21)12(19)18-20/h1-7H,(H,16,17,21)
InChIKeyGGMPKWPXIOLCTN-UHFFFAOYSA-N
MW297.25 g/mol
LogP0.86
Rot. Bonds1

About 4-(4-fluorophenyl)-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),5,10,12-tetraene-3,7-dione

4-(4-fluorophenyl)-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),5,10,12-tetraene-3,7-dione (PubChem CID 42626153) has the molecular formula C14H8FN5O2 and a molecular weight of 297.25 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),5,10,12-tetraene-3,7-dione.

Molecular Properties

Compound Name4-(4-fluorophenyl)-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),5,10,12-tetraene-3,7-dione
PubChem CID42626153
Molecular FormulaC14H8FN5O2
Molecular Weight297.25 g/mol
Exact Mass297.07
IUPAC Name4-(4-fluorophenyl)-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),5,10,12-tetraene-3,7-dione
SMILESO=c1[nH]c2ncccc2n2c(=O)n(-c3ccc(F)cc3)nc12
InChIInChI=1S/C14H8FN5O2/c15-8-3-5-9(6-4-8)20-14(22)19-10-2-1-7-16-11(10)17-13(21)12(19)18-20/h1-7H,(H,16,17,21)
InChIKeyGGMPKWPXIOLCTN-UHFFFAOYSA-N
XLogP0.86
TPSA85.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.25
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),5,10,12-tetraene-3,7-dione?
The IUPAC name of 4-(4-fluorophenyl)-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),5,10,12-tetraene-3,7-dione (CID 42626153) is 4-(4-fluorophenyl)-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),5,10,12-tetraene-3,7-dione.
What is the SMILES notation for 4-(4-fluorophenyl)-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),5,10,12-tetraene-3,7-dione?
The canonical SMILES for 4-(4-fluorophenyl)-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),5,10,12-tetraene-3,7-dione is O=c1[nH]c2ncccc2n2c(=O)n(-c3ccc(F)cc3)nc12.
What is the InChIKey of 4-(4-fluorophenyl)-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),5,10,12-tetraene-3,7-dione?
The InChIKey is GGMPKWPXIOLCTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8FN5O2/c15-8-3-5-9(6-4-8)20-14(22)19-10-2-1-7-16-11(10)17-13(21)12(19)18-20/h1-7H,(H,16,17,21).
What are the key properties of 4-(4-fluorophenyl)-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),5,10,12-tetraene-3,7-dione?
4-(4-fluorophenyl)-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),5,10,12-tetraene-3,7-dione has a molecular weight of 297.25 g/mol, XLogP of 0.86, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),5,10,12-tetraene-3,7-dione is sourced from PubChem (CID 42626153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).