1,10,12,14-tetrazatetracyclo[8.5.1.03,8.013,16]hexadeca-3,5,7-triene-11,15-dione

C12H12N4O2 — CID 166001570

IUPAC1,10,12,14-tetrazatetracyclo[8.5.1.03,8.013,16]hexadeca-3,5,7-triene-11,15-dione
SMILESO=C1NC2NC(=O)N3Cc4ccccc4CN1C23
InChIInChI=1S/C12H12N4O2/c17-11-13-9-10-15(11)5-7-3-1-2-4-8(7)6-16(10)12(18)14-9/h1-4,9-10H,5-6H2,(H,13,17)(H,14,18)
InChIKeyZVCGYNOYTAZNMB-UHFFFAOYSA-N
MW244.25 g/mol
LogP0.40
Rot. Bonds

About 1,10,12,14-tetrazatetracyclo[8.5.1.03,8.013,16]hexadeca-3,5,7-triene-11,15-dione

1,10,12,14-tetrazatetracyclo[8.5.1.03,8.013,16]hexadeca-3,5,7-triene-11,15-dione (PubChem CID 166001570) has the molecular formula C12H12N4O2 and a molecular weight of 244.25 g/mol. Its IUPAC name is 1,10,12,14-tetrazatetracyclo[8.5.1.03,8.013,16]hexadeca-3,5,7-triene-11,15-dione.

Molecular Properties

Compound Name1,10,12,14-tetrazatetracyclo[8.5.1.03,8.013,16]hexadeca-3,5,7-triene-11,15-dione
PubChem CID166001570
Molecular FormulaC12H12N4O2
Molecular Weight244.25 g/mol
Exact Mass244.10
IUPAC Name1,10,12,14-tetrazatetracyclo[8.5.1.03,8.013,16]hexadeca-3,5,7-triene-11,15-dione
SMILESO=C1NC2NC(=O)N3Cc4ccccc4CN1C23
InChIInChI=1S/C12H12N4O2/c17-11-13-9-10-15(11)5-7-3-1-2-4-8(7)6-16(10)12(18)14-9/h1-4,9-10H,5-6H2,(H,13,17)(H,14,18)
InChIKeyZVCGYNOYTAZNMB-UHFFFAOYSA-N
XLogP0.40
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.25
LogP ≤ 50.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,10,12,14-tetrazatetracyclo[8.5.1.03,8.013,16]hexadeca-3,5,7-triene-11,15-dione?
The IUPAC name of 1,10,12,14-tetrazatetracyclo[8.5.1.03,8.013,16]hexadeca-3,5,7-triene-11,15-dione (CID 166001570) is 1,10,12,14-tetrazatetracyclo[8.5.1.03,8.013,16]hexadeca-3,5,7-triene-11,15-dione.
What is the SMILES notation for 1,10,12,14-tetrazatetracyclo[8.5.1.03,8.013,16]hexadeca-3,5,7-triene-11,15-dione?
The canonical SMILES for 1,10,12,14-tetrazatetracyclo[8.5.1.03,8.013,16]hexadeca-3,5,7-triene-11,15-dione is O=C1NC2NC(=O)N3Cc4ccccc4CN1C23.
What is the InChIKey of 1,10,12,14-tetrazatetracyclo[8.5.1.03,8.013,16]hexadeca-3,5,7-triene-11,15-dione?
The InChIKey is ZVCGYNOYTAZNMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O2/c17-11-13-9-10-15(11)5-7-3-1-2-4-8(7)6-16(10)12(18)14-9/h1-4,9-10H,5-6H2,(H,13,17)(H,14,18).
What are the key properties of 1,10,12,14-tetrazatetracyclo[8.5.1.03,8.013,16]hexadeca-3,5,7-triene-11,15-dione?
1,10,12,14-tetrazatetracyclo[8.5.1.03,8.013,16]hexadeca-3,5,7-triene-11,15-dione has a molecular weight of 244.25 g/mol, XLogP of 0.40, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,10,12,14-tetrazatetracyclo[8.5.1.03,8.013,16]hexadeca-3,5,7-triene-11,15-dione is sourced from PubChem (CID 166001570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).