10-(4-fluorophenyl)-7-methyl-2,3,5,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-8,12-dione

C15H12FN5O2 — CID 5299331

IUPAC10-(4-fluorophenyl)-7-methyl-2,3,5,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-8,12-dione
SMILESCn1c(=O)c2c(n3ncnc13)NC(=O)CC2c1ccc(F)cc1
InChIInChI=1S/C15H12FN5O2/c1-20-14(23)12-10(8-2-4-9(16)5-3-8)6-11(22)19-13(12)21-15(20)17-7-18-21/h2-5,7,10H,6H2,1H3,(H,19,22)
InChIKeyOLASVPYHZCKOTK-UHFFFAOYSA-N
MW313.29 g/mol
LogP1.04
Rot. Bonds1

About 10-(4-fluorophenyl)-7-methyl-2,3,5,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-8,12-dione

10-(4-fluorophenyl)-7-methyl-2,3,5,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-8,12-dione (PubChem CID 5299331) has the molecular formula C15H12FN5O2 and a molecular weight of 313.29 g/mol. Its IUPAC name is 10-(4-fluorophenyl)-7-methyl-2,3,5,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-8,12-dione.

Molecular Properties

Compound Name10-(4-fluorophenyl)-7-methyl-2,3,5,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-8,12-dione
PubChem CID5299331
Molecular FormulaC15H12FN5O2
Molecular Weight313.29 g/mol
Exact Mass313.10
IUPAC Name10-(4-fluorophenyl)-7-methyl-2,3,5,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-8,12-dione
SMILESCn1c(=O)c2c(n3ncnc13)NC(=O)CC2c1ccc(F)cc1
InChIInChI=1S/C15H12FN5O2/c1-20-14(23)12-10(8-2-4-9(16)5-3-8)6-11(22)19-13(12)21-15(20)17-7-18-21/h2-5,7,10H,6H2,1H3,(H,19,22)
InChIKeyOLASVPYHZCKOTK-UHFFFAOYSA-N
XLogP1.04
TPSA81.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.29
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 10-(4-fluorophenyl)-7-methyl-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-(4-fluorophenyl)-7-methyl-2,3,5,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-8,12-dione (CID 5299331) is 10-(4-fluorophenyl)-7-methyl-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-(4-fluorophenyl)-7-methyl-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-(4-fluorophenyl)-7-methyl-2,3,5,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-8,12-dione is Cn1c(=O)c2c(n3ncnc13)NC(=O)CC2c1ccc(F)cc1.
What is the InChIKey of 10-(4-fluorophenyl)-7-methyl-2,3,5,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-8,12-dione?
The InChIKey is OLASVPYHZCKOTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12FN5O2/c1-20-14(23)12-10(8-2-4-9(16)5-3-8)6-11(22)19-13(12)21-15(20)17-7-18-21/h2-5,7,10H,6H2,1H3,(H,19,22).
What are the key properties of 10-(4-fluorophenyl)-7-methyl-2,3,5,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-8,12-dione?
10-(4-fluorophenyl)-7-methyl-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 313.29 g/mol, XLogP of 1.04, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(4-fluorophenyl)-7-methyl-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 5299331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).