3,9,12,18-tetrazatricyclo[12.4.0.02,7]octadeca-1(14),2(7),3,5,15,17-hexaene-8,13-dione

C14H12N4O2 — CID 11000045

IUPAC3,9,12,18-tetrazatricyclo[12.4.0.02,7]octadeca-1(14),2(7),3,5,15,17-hexaene-8,13-dione
SMILESO=C1NCCNC(=O)c2cccnc2-c2ncccc21
InChIInChI=1S/C14H12N4O2/c19-13-9-3-1-5-15-11(9)12-10(4-2-6-16-12)14(20)18-8-7-17-13/h1-6H,7-8H2,(H,17,19)(H,18,20)
InChIKeyGZLURQSVQMDESN-UHFFFAOYSA-N
MW268.28 g/mol
LogP0.62
Rot. Bonds

About 3,9,12,18-tetrazatricyclo[12.4.0.02,7]octadeca-1(14),2(7),3,5,15,17-hexaene-8,13-dione

3,9,12,18-tetrazatricyclo[12.4.0.02,7]octadeca-1(14),2(7),3,5,15,17-hexaene-8,13-dione (PubChem CID 11000045) has the molecular formula C14H12N4O2 and a molecular weight of 268.28 g/mol. Its IUPAC name is 3,9,12,18-tetrazatricyclo[12.4.0.02,7]octadeca-1(14),2(7),3,5,15,17-hexaene-8,13-dione.

Molecular Properties

Compound Name3,9,12,18-tetrazatricyclo[12.4.0.02,7]octadeca-1(14),2(7),3,5,15,17-hexaene-8,13-dione
PubChem CID11000045
Molecular FormulaC14H12N4O2
Molecular Weight268.28 g/mol
Exact Mass268.10
IUPAC Name3,9,12,18-tetrazatricyclo[12.4.0.02,7]octadeca-1(14),2(7),3,5,15,17-hexaene-8,13-dione
SMILESO=C1NCCNC(=O)c2cccnc2-c2ncccc21
InChIInChI=1S/C14H12N4O2/c19-13-9-3-1-5-15-11(9)12-10(4-2-6-16-12)14(20)18-8-7-17-13/h1-6H,7-8H2,(H,17,19)(H,18,20)
InChIKeyGZLURQSVQMDESN-UHFFFAOYSA-N
XLogP0.62
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.28
LogP ≤ 50.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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cyclopenta[b]pyridine-5,7-dione
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3-azatricyclo[6.4.0.02,7]dodeca-1(12),2(7),3,5,8,10-hexaene;biphenylene
CID 175097557
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5-methyl-7H-quinolin-8-one
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CID 11389823
13,18-dioxo-3,6,14,17-tetrazatricyclo[17.3.1.18,12]tetracosa-1(23),2,6,8(24),9,11,19,21-octaene-23,24-diolate;nickel(2+)
CID 16663425

Frequently Asked Questions

What is the IUPAC name of 3,9,12,18-tetrazatricyclo[12.4.0.02,7]octadeca-1(14),2(7),3,5,15,17-hexaene-8,13-dione?
The IUPAC name of 3,9,12,18-tetrazatricyclo[12.4.0.02,7]octadeca-1(14),2(7),3,5,15,17-hexaene-8,13-dione (CID 11000045) is 3,9,12,18-tetrazatricyclo[12.4.0.02,7]octadeca-1(14),2(7),3,5,15,17-hexaene-8,13-dione.
What is the SMILES notation for 3,9,12,18-tetrazatricyclo[12.4.0.02,7]octadeca-1(14),2(7),3,5,15,17-hexaene-8,13-dione?
The canonical SMILES for 3,9,12,18-tetrazatricyclo[12.4.0.02,7]octadeca-1(14),2(7),3,5,15,17-hexaene-8,13-dione is O=C1NCCNC(=O)c2cccnc2-c2ncccc21.
What is the InChIKey of 3,9,12,18-tetrazatricyclo[12.4.0.02,7]octadeca-1(14),2(7),3,5,15,17-hexaene-8,13-dione?
The InChIKey is GZLURQSVQMDESN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4O2/c19-13-9-3-1-5-15-11(9)12-10(4-2-6-16-12)14(20)18-8-7-17-13/h1-6H,7-8H2,(H,17,19)(H,18,20).
What are the key properties of 3,9,12,18-tetrazatricyclo[12.4.0.02,7]octadeca-1(14),2(7),3,5,15,17-hexaene-8,13-dione?
3,9,12,18-tetrazatricyclo[12.4.0.02,7]octadeca-1(14),2(7),3,5,15,17-hexaene-8,13-dione has a molecular weight of 268.28 g/mol, XLogP of 0.62, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,9,12,18-tetrazatricyclo[12.4.0.02,7]octadeca-1(14),2(7),3,5,15,17-hexaene-8,13-dione is sourced from PubChem (CID 11000045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).