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

C15H13N5O3 — CID 135413605

IUPAC10-(3-methoxyphenyl)-2,3,5,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-8,12-dione
SMILESCOc1cccc(C2CC(=O)Nc3c2c(=O)[nH]c2ncnn32)c1
InChIInChI=1S/C15H13N5O3/c1-23-9-4-2-3-8(5-9)10-6-11(21)18-13-12(10)14(22)19-15-16-7-17-20(13)15/h2-5,7,10H,6H2,1H3,(H,18,21)(H,16,17,19,22)
InChIKeySAHLSUNCFGLPFM-UHFFFAOYSA-N
MW311.30 g/mol
LogP0.90
Rot. Bonds2

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

10-(3-methoxyphenyl)-2,3,5,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-8,12-dione (PubChem CID 135413605) has the molecular formula C15H13N5O3 and a molecular weight of 311.30 g/mol. Its IUPAC name is 10-(3-methoxyphenyl)-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-methoxyphenyl)-2,3,5,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-8,12-dione
PubChem CID135413605
Molecular FormulaC15H13N5O3
Molecular Weight311.30 g/mol
Exact Mass311.10
IUPAC Name10-(3-methoxyphenyl)-2,3,5,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-8,12-dione
SMILESCOc1cccc(C2CC(=O)Nc3c2c(=O)[nH]c2ncnn32)c1
InChIInChI=1S/C15H13N5O3/c1-23-9-4-2-3-8(5-9)10-6-11(21)18-13-12(10)14(22)19-15-16-7-17-20(13)15/h2-5,7,10H,6H2,1H3,(H,18,21)(H,16,17,19,22)
InChIKeySAHLSUNCFGLPFM-UHFFFAOYSA-N
XLogP0.90
TPSA101.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.30
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 10-(3-methoxyphenyl)-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-methoxyphenyl)-2,3,5,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-8,12-dione (CID 135413605) is 10-(3-methoxyphenyl)-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-methoxyphenyl)-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-methoxyphenyl)-2,3,5,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-8,12-dione is COc1cccc(C2CC(=O)Nc3c2c(=O)[nH]c2ncnn32)c1.
What is the InChIKey of 10-(3-methoxyphenyl)-2,3,5,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-8,12-dione?
The InChIKey is SAHLSUNCFGLPFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N5O3/c1-23-9-4-2-3-8(5-9)10-6-11(21)18-13-12(10)14(22)19-15-16-7-17-20(13)15/h2-5,7,10H,6H2,1H3,(H,18,21)(H,16,17,19,22).
What are the key properties of 10-(3-methoxyphenyl)-2,3,5,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-8,12-dione?
10-(3-methoxyphenyl)-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 311.30 g/mol, XLogP of 0.90, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(3-methoxyphenyl)-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 135413605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).