4-oxa-3,5,8,10,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,5,9,11-pentaen-7-one

C7H3N5O2 — CID 155206933

IUPAC4-oxa-3,5,8,10,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,5,9,11-pentaen-7-one
SMILESO=c1[nH]c2nccnc2c2nonc12
InChIInChI=1S/C7H3N5O2/c13-7-5-3(11-14-12-5)4-6(10-7)9-2-1-8-4/h1-2H,(H,9,10,13)
InChIKeyWXTKVKAEKKSQKY-UHFFFAOYSA-N
MW189.13 g/mol
LogP-0.15
Rot. Bonds

About 4-oxa-3,5,8,10,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,5,9,11-pentaen-7-one

4-oxa-3,5,8,10,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,5,9,11-pentaen-7-one (PubChem CID 155206933) has the molecular formula C7H3N5O2 and a molecular weight of 189.13 g/mol. Its IUPAC name is 4-oxa-3,5,8,10,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,5,9,11-pentaen-7-one.

Molecular Properties

Compound Name4-oxa-3,5,8,10,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,5,9,11-pentaen-7-one
PubChem CID155206933
Molecular FormulaC7H3N5O2
Molecular Weight189.13 g/mol
Exact Mass189.03
IUPAC Name4-oxa-3,5,8,10,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,5,9,11-pentaen-7-one
SMILESO=c1[nH]c2nccnc2c2nonc12
InChIInChI=1S/C7H3N5O2/c13-7-5-3(11-14-12-5)4-6(10-7)9-2-1-8-4/h1-2H,(H,9,10,13)
InChIKeyWXTKVKAEKKSQKY-UHFFFAOYSA-N
XLogP-0.15
TPSA97.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.13
LogP ≤ 5-0.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-oxa-3,5,8,10,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,5,9,11-pentaen-7-one?
The IUPAC name of 4-oxa-3,5,8,10,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,5,9,11-pentaen-7-one (CID 155206933) is 4-oxa-3,5,8,10,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,5,9,11-pentaen-7-one.
What is the SMILES notation for 4-oxa-3,5,8,10,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,5,9,11-pentaen-7-one?
The canonical SMILES for 4-oxa-3,5,8,10,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,5,9,11-pentaen-7-one is O=c1[nH]c2nccnc2c2nonc12.
What is the InChIKey of 4-oxa-3,5,8,10,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,5,9,11-pentaen-7-one?
The InChIKey is WXTKVKAEKKSQKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H3N5O2/c13-7-5-3(11-14-12-5)4-6(10-7)9-2-1-8-4/h1-2H,(H,9,10,13).
What are the key properties of 4-oxa-3,5,8,10,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,5,9,11-pentaen-7-one?
4-oxa-3,5,8,10,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,5,9,11-pentaen-7-one has a molecular weight of 189.13 g/mol, XLogP of -0.15, 0 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxa-3,5,8,10,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,5,9,11-pentaen-7-one is sourced from PubChem (CID 155206933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).