1-(3,4,5,13-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2,5,7,9,11,14,16-octaen-13-yl)pentane-1,4-dione

C19H16N4O2 — CID 139474090

IUPAC1-(3,4,5,13-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2,5,7,9,11,14,16-octaen-13-yl)pentane-1,4-dione
SMILESCC(=O)CCC(=O)N1c2ccccc2-c2n[nH]nc2-c2ccccc21
InChIInChI=1S/C19H16N4O2/c1-12(24)10-11-17(25)23-15-8-4-2-6-13(15)18-19(21-22-20-18)14-7-3-5-9-16(14)23/h2-9H,10-11H2,1H3,(H,20,21,22)
InChIKeyBSSDNOVJAHTZEO-UHFFFAOYSA-N
MW332.36 g/mol
LogP3.49
Rot. Bonds3

About 1-(3,4,5,13-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2,5,7,9,11,14,16-octaen-13-yl)pentane-1,4-dione

1-(3,4,5,13-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2,5,7,9,11,14,16-octaen-13-yl)pentane-1,4-dione (PubChem CID 139474090) has the molecular formula C19H16N4O2 and a molecular weight of 332.36 g/mol. Its IUPAC name is 1-(3,4,5,13-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2,5,7,9,11,14,16-octaen-13-yl)pentane-1,4-dione.

Molecular Properties

Compound Name1-(3,4,5,13-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2,5,7,9,11,14,16-octaen-13-yl)pentane-1,4-dione
PubChem CID139474090
Molecular FormulaC19H16N4O2
Molecular Weight332.36 g/mol
Exact Mass332.13
IUPAC Name1-(3,4,5,13-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2,5,7,9,11,14,16-octaen-13-yl)pentane-1,4-dione
SMILESCC(=O)CCC(=O)N1c2ccccc2-c2n[nH]nc2-c2ccccc21
InChIInChI=1S/C19H16N4O2/c1-12(24)10-11-17(25)23-15-8-4-2-6-13(15)18-19(21-22-20-18)14-7-3-5-9-16(14)23/h2-9H,10-11H2,1H3,(H,20,21,22)
InChIKeyBSSDNOVJAHTZEO-UHFFFAOYSA-N
XLogP3.49
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-(3,4,5,13-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2,5,7,9,11,14,16-octaen-13-yl)pentane-1,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4,5,13-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2,5,7,9,11,14,16-octaen-13-yl)pentane-1,4-dione?
The IUPAC name of 1-(3,4,5,13-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2,5,7,9,11,14,16-octaen-13-yl)pentane-1,4-dione (CID 139474090) is 1-(3,4,5,13-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2,5,7,9,11,14,16-octaen-13-yl)pentane-1,4-dione.
What is the SMILES notation for 1-(3,4,5,13-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2,5,7,9,11,14,16-octaen-13-yl)pentane-1,4-dione?
The canonical SMILES for 1-(3,4,5,13-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2,5,7,9,11,14,16-octaen-13-yl)pentane-1,4-dione is CC(=O)CCC(=O)N1c2ccccc2-c2n[nH]nc2-c2ccccc21.
What is the InChIKey of 1-(3,4,5,13-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2,5,7,9,11,14,16-octaen-13-yl)pentane-1,4-dione?
The InChIKey is BSSDNOVJAHTZEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4O2/c1-12(24)10-11-17(25)23-15-8-4-2-6-13(15)18-19(21-22-20-18)14-7-3-5-9-16(14)23/h2-9H,10-11H2,1H3,(H,20,21,22).
What are the key properties of 1-(3,4,5,13-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2,5,7,9,11,14,16-octaen-13-yl)pentane-1,4-dione?
1-(3,4,5,13-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2,5,7,9,11,14,16-octaen-13-yl)pentane-1,4-dione has a molecular weight of 332.36 g/mol, XLogP of 3.49, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4,5,13-tetrazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2,5,7,9,11,14,16-octaen-13-yl)pentane-1,4-dione is sourced from PubChem (CID 139474090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).