2,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,9,11-pentaen-8-one

C8H5N5O — CID 89239816

IUPAC2,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,9,11-pentaen-8-one
SMILESO=c1[nH]c2nccn2c2ncncc12
InChIInChI=1S/C8H5N5O/c14-7-5-3-9-4-11-6(5)13-2-1-10-8(13)12-7/h1-4H,(H,10,12,14)
InChIKeyFAPREGZSIDHQBT-UHFFFAOYSA-N
MW187.16 g/mol
LogP-0.03
Rot. Bonds

About 2,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,9,11-pentaen-8-one

2,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,9,11-pentaen-8-one (PubChem CID 89239816) has the molecular formula C8H5N5O and a molecular weight of 187.16 g/mol. Its IUPAC name is 2,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,9,11-pentaen-8-one.

Molecular Properties

Compound Name2,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,9,11-pentaen-8-one
PubChem CID89239816
Molecular FormulaC8H5N5O
Molecular Weight187.16 g/mol
Exact Mass187.05
IUPAC Name2,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,9,11-pentaen-8-one
SMILESO=c1[nH]c2nccn2c2ncncc12
InChIInChI=1S/C8H5N5O/c14-7-5-3-9-4-11-6(5)13-2-1-10-8(13)12-7/h1-4H,(H,10,12,14)
InChIKeyFAPREGZSIDHQBT-UHFFFAOYSA-N
XLogP-0.03
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.16
LogP ≤ 5-0.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,9,11-pentaen-8-one?
The IUPAC name of 2,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,9,11-pentaen-8-one (CID 89239816) is 2,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,9,11-pentaen-8-one.
What is the SMILES notation for 2,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,9,11-pentaen-8-one?
The canonical SMILES for 2,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,9,11-pentaen-8-one is O=c1[nH]c2nccn2c2ncncc12.
What is the InChIKey of 2,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,9,11-pentaen-8-one?
The InChIKey is FAPREGZSIDHQBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5N5O/c14-7-5-3-9-4-11-6(5)13-2-1-10-8(13)12-7/h1-4H,(H,10,12,14).
What are the key properties of 2,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,9,11-pentaen-8-one?
2,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,9,11-pentaen-8-one has a molecular weight of 187.16 g/mol, XLogP of -0.03, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,9,11-pentaen-8-one is sourced from PubChem (CID 89239816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).