5-ethyl-1,4,5,8-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-2(6),3,10,12,14-pentaene-7,16-dione

C14H12N4O2 — CID 662173

IUPAC5-ethyl-1,4,5,8-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-2(6),3,10,12,14-pentaene-7,16-dione
SMILESCCn1ncc2c1C(=O)NC1c3ccccc3C(=O)N21
InChIInChI=1S/C14H12N4O2/c1-2-17-11-10(7-15-17)18-12(16-13(11)19)8-5-3-4-6-9(8)14(18)20/h3-7,12H,2H2,1H3,(H,16,19)
InChIKeyHEMYHYKXMVUSKP-UHFFFAOYSA-N
MW268.28 g/mol
LogP1.31
Rot. Bonds1

About 5-ethyl-1,4,5,8-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-2(6),3,10,12,14-pentaene-7,16-dione

5-ethyl-1,4,5,8-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-2(6),3,10,12,14-pentaene-7,16-dione (PubChem CID 662173) has the molecular formula C14H12N4O2 and a molecular weight of 268.28 g/mol. Its IUPAC name is 5-ethyl-1,4,5,8-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-2(6),3,10,12,14-pentaene-7,16-dione.

Molecular Properties

Compound Name5-ethyl-1,4,5,8-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-2(6),3,10,12,14-pentaene-7,16-dione
PubChem CID662173
Molecular FormulaC14H12N4O2
Molecular Weight268.28 g/mol
Exact Mass268.10
IUPAC Name5-ethyl-1,4,5,8-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-2(6),3,10,12,14-pentaene-7,16-dione
SMILESCCn1ncc2c1C(=O)NC1c3ccccc3C(=O)N21
InChIInChI=1S/C14H12N4O2/c1-2-17-11-10(7-15-17)18-12(16-13(11)19)8-5-3-4-6-9(8)14(18)20/h3-7,12H,2H2,1H3,(H,16,19)
InChIKeyHEMYHYKXMVUSKP-UHFFFAOYSA-N
XLogP1.31
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.28
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-1,4,5,8-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-2(6),3,10,12,14-pentaene-7,16-dione?
The IUPAC name of 5-ethyl-1,4,5,8-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-2(6),3,10,12,14-pentaene-7,16-dione (CID 662173) is 5-ethyl-1,4,5,8-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-2(6),3,10,12,14-pentaene-7,16-dione.
What is the SMILES notation for 5-ethyl-1,4,5,8-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-2(6),3,10,12,14-pentaene-7,16-dione?
The canonical SMILES for 5-ethyl-1,4,5,8-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-2(6),3,10,12,14-pentaene-7,16-dione is CCn1ncc2c1C(=O)NC1c3ccccc3C(=O)N21.
What is the InChIKey of 5-ethyl-1,4,5,8-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-2(6),3,10,12,14-pentaene-7,16-dione?
The InChIKey is HEMYHYKXMVUSKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4O2/c1-2-17-11-10(7-15-17)18-12(16-13(11)19)8-5-3-4-6-9(8)14(18)20/h3-7,12H,2H2,1H3,(H,16,19).
What are the key properties of 5-ethyl-1,4,5,8-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-2(6),3,10,12,14-pentaene-7,16-dione?
5-ethyl-1,4,5,8-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-2(6),3,10,12,14-pentaene-7,16-dione has a molecular weight of 268.28 g/mol, XLogP of 1.31, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-1,4,5,8-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-2(6),3,10,12,14-pentaene-7,16-dione is sourced from PubChem (CID 662173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).