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

C14H11N5O2 — CID 135413661

IUPAC10-phenyl-2,3,5,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-8,12-dione
SMILESO=C1CC(c2ccccc2)c2c(n3ncnc3[nH]c2=O)N1
InChIInChI=1S/C14H11N5O2/c20-10-6-9(8-4-2-1-3-5-8)11-12(17-10)19-14(15-7-16-19)18-13(11)21/h1-5,7,9H,6H2,(H,17,20)(H,15,16,18,21)
InChIKeyKVLJORYGEKIWIE-UHFFFAOYSA-N
MW281.27 g/mol
LogP0.89
Rot. Bonds1

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

10-phenyl-2,3,5,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-8,12-dione (PubChem CID 135413661) has the molecular formula C14H11N5O2 and a molecular weight of 281.27 g/mol. Its IUPAC name is 10-phenyl-2,3,5,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-8,12-dione.

Molecular Properties

Compound Name10-phenyl-2,3,5,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-8,12-dione
PubChem CID135413661
Molecular FormulaC14H11N5O2
Molecular Weight281.27 g/mol
Exact Mass281.09
IUPAC Name10-phenyl-2,3,5,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-8,12-dione
SMILESO=C1CC(c2ccccc2)c2c(n3ncnc3[nH]c2=O)N1
InChIInChI=1S/C14H11N5O2/c20-10-6-9(8-4-2-1-3-5-8)11-12(17-10)19-14(15-7-16-19)18-13(11)21/h1-5,7,9H,6H2,(H,17,20)(H,15,16,18,21)
InChIKeyKVLJORYGEKIWIE-UHFFFAOYSA-N
XLogP0.89
TPSA92.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.27
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(5-hydroxy[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)benzamide
CID 135456285
6-(4-ethylphenyl)-4-methyl-6,9-dihydropyrido[3,2-e][1,2,4]triazolo[1,5-a]pyrimidine-5,8(4H,7H)-dione
CID 5299392
6-(3-fluorophenyl)-4-methyl-6,9-dihydropyrido[3,2-e][1,2,4]triazolo[1,5-a]pyrimidine-5,8(4H,7H)-dione
CID 5299155
6-(4-fluorophenyl)-4-methyl-6,9-dihydropyrido[3,2-e][1,2,4]triazolo[1,5-a]pyrimidine-5,8(4H,7H)-dione
CID 5299331
6-(3-bromophenyl)-4-methyl-6,9-dihydropyrido[3,2-e][1,2,4]triazolo[1,5-a]pyrimidine-5,8(4H,7H)-dione
CID 5299332
6-(3-fluorophenyl)-6,9-dihydropyrido[3,2-e][1,2,4]triazolo[1,5-a]pyrimidine-5,8(4H,7H)-dione
CID 135413681
6-[4-(methylsulfanyl)phenyl]-6,9-dihydropyrido[3,2-e][1,2,4]triazolo[1,5-a]pyrimidine-5,8(4H,7H)-dione
CID 135413755
3-(4-fluorophenyl)-N-(2-methyl-1,2,4-triazol-3-yl)propanamide
CID 71849327
N-(2-methyl-1,2,4-triazol-3-yl)-4-phenylbutanamide
CID 71917335
N-(4-methyl-1,2,4-triazol-3-yl)-3-phenylpropanamide
CID 75508242
6-(2-fluorophenyl)-6,9-dihydropyrido[3,2-e][1,2,4]triazolo[1,5-a]pyrimidine-5,8(4H,7H)-dione
CID 135413701
10-(3-Fluorophenyl)-2,3,5,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5-triene-8,12-dione
CID 145916997

Frequently Asked Questions

What is the IUPAC name of 10-phenyl-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-phenyl-2,3,5,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-8,12-dione (CID 135413661) is 10-phenyl-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-phenyl-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-phenyl-2,3,5,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-8,12-dione is O=C1CC(c2ccccc2)c2c(n3ncnc3[nH]c2=O)N1.
What is the InChIKey of 10-phenyl-2,3,5,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-8,12-dione?
The InChIKey is KVLJORYGEKIWIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N5O2/c20-10-6-9(8-4-2-1-3-5-8)11-12(17-10)19-14(15-7-16-19)18-13(11)21/h1-5,7,9H,6H2,(H,17,20)(H,15,16,18,21).
What are the key properties of 10-phenyl-2,3,5,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-8,12-dione?
10-phenyl-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 281.27 g/mol, XLogP of 0.89, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10-phenyl-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 135413661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).