10-(3-fluorophenyl)-2,3,5,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-8,12-dione

C14H10FN5O2 — CID 135413681

IUPAC10-(3-fluorophenyl)-2,3,5,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-8,12-dione
SMILESO=C1CC(c2cccc(F)c2)c2c(n3ncnc3[nH]c2=O)N1
InChIInChI=1S/C14H10FN5O2/c15-8-3-1-2-7(4-8)9-5-10(21)18-12-11(9)13(22)19-14-16-6-17-20(12)14/h1-4,6,9H,5H2,(H,18,21)(H,16,17,19,22)
InChIKeyBYSHXKWCQPVLQJ-UHFFFAOYSA-N
MW299.27 g/mol
LogP1.03
Rot. Bonds1

About 10-(3-fluorophenyl)-2,3,5,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-8,12-dione

10-(3-fluorophenyl)-2,3,5,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-8,12-dione (PubChem CID 135413681) has the molecular formula C14H10FN5O2 and a molecular weight of 299.27 g/mol. Its IUPAC name is 10-(3-fluorophenyl)-2,3,5,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-8,12-dione.

Molecular Properties

Compound Name10-(3-fluorophenyl)-2,3,5,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-8,12-dione
PubChem CID135413681
Molecular FormulaC14H10FN5O2
Molecular Weight299.27 g/mol
Exact Mass299.08
IUPAC Name10-(3-fluorophenyl)-2,3,5,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-8,12-dione
SMILESO=C1CC(c2cccc(F)c2)c2c(n3ncnc3[nH]c2=O)N1
InChIInChI=1S/C14H10FN5O2/c15-8-3-1-2-7(4-8)9-5-10(21)18-12-11(9)13(22)19-14-16-6-17-20(12)14/h1-4,6,9H,5H2,(H,18,21)(H,16,17,19,22)
InChIKeyBYSHXKWCQPVLQJ-UHFFFAOYSA-N
XLogP1.03
TPSA92.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.27
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 10-(3-fluorophenyl)-2,3,5,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-8,12-dione?
The IUPAC name of 10-(3-fluorophenyl)-2,3,5,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-8,12-dione (CID 135413681) is 10-(3-fluorophenyl)-2,3,5,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-8,12-dione.
What is the SMILES notation for 10-(3-fluorophenyl)-2,3,5,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-8,12-dione?
The canonical SMILES for 10-(3-fluorophenyl)-2,3,5,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-8,12-dione is O=C1CC(c2cccc(F)c2)c2c(n3ncnc3[nH]c2=O)N1.
What is the InChIKey of 10-(3-fluorophenyl)-2,3,5,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-8,12-dione?
The InChIKey is BYSHXKWCQPVLQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10FN5O2/c15-8-3-1-2-7(4-8)9-5-10(21)18-12-11(9)13(22)19-14-16-6-17-20(12)14/h1-4,6,9H,5H2,(H,18,21)(H,16,17,19,22).
What are the key properties of 10-(3-fluorophenyl)-2,3,5,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-8,12-dione?
10-(3-fluorophenyl)-2,3,5,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-8,12-dione has a molecular weight of 299.27 g/mol, XLogP of 1.03, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(3-fluorophenyl)-2,3,5,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-8,12-dione is sourced from PubChem (CID 135413681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).