2,10,13,16-tetrazatetracyclo[9.8.0.02,8.014,19]nonadeca-1(19),3,5,7,10,12,14,16-octaen-9-one

C15H10N4O — CID 171853619

IUPAC2,10,13,16-tetrazatetracyclo[9.8.0.02,8.014,19]nonadeca-1(19),3,5,7,10,12,14,16-octaen-9-one
SMILESO=c1nc2cnc3c(c2n2c1=CC=CC=C2)CC=NC=3
InChIInChI=1S/C15H10N4O/c20-15-13-4-2-1-3-7-19(13)14-10-5-6-16-8-11(10)17-9-12(14)18-15/h1-4,6-9H,5H2
InChIKeyKBGQOPBTQNOTLJ-UHFFFAOYSA-N
MW262.27 g/mol
LogP-0.02
Rot. Bonds

About 2,10,13,16-tetrazatetracyclo[9.8.0.02,8.014,19]nonadeca-1(19),3,5,7,10,12,14,16-octaen-9-one

2,10,13,16-tetrazatetracyclo[9.8.0.02,8.014,19]nonadeca-1(19),3,5,7,10,12,14,16-octaen-9-one (PubChem CID 171853619) has the molecular formula C15H10N4O and a molecular weight of 262.27 g/mol. Its IUPAC name is 2,10,13,16-tetrazatetracyclo[9.8.0.02,8.014,19]nonadeca-1(19),3,5,7,10,12,14,16-octaen-9-one.

Molecular Properties

Compound Name2,10,13,16-tetrazatetracyclo[9.8.0.02,8.014,19]nonadeca-1(19),3,5,7,10,12,14,16-octaen-9-one
PubChem CID171853619
Molecular FormulaC15H10N4O
Molecular Weight262.27 g/mol
Exact Mass262.09
IUPAC Name2,10,13,16-tetrazatetracyclo[9.8.0.02,8.014,19]nonadeca-1(19),3,5,7,10,12,14,16-octaen-9-one
SMILESO=c1nc2cnc3c(c2n2c1=CC=CC=C2)CC=NC=3
InChIInChI=1S/C15H10N4O/c20-15-13-4-2-1-3-7-19(13)14-10-5-6-16-8-11(10)17-9-12(14)18-15/h1-4,6-9H,5H2
InChIKeyKBGQOPBTQNOTLJ-UHFFFAOYSA-N
XLogP-0.02
TPSA60.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.27
LogP ≤ 5-0.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,10,13,16-tetrazatetracyclo[9.8.0.02,8.014,19]nonadeca-1(19),3,5,7,10,12,14,16-octaen-9-one?
The IUPAC name of 2,10,13,16-tetrazatetracyclo[9.8.0.02,8.014,19]nonadeca-1(19),3,5,7,10,12,14,16-octaen-9-one (CID 171853619) is 2,10,13,16-tetrazatetracyclo[9.8.0.02,8.014,19]nonadeca-1(19),3,5,7,10,12,14,16-octaen-9-one.
What is the SMILES notation for 2,10,13,16-tetrazatetracyclo[9.8.0.02,8.014,19]nonadeca-1(19),3,5,7,10,12,14,16-octaen-9-one?
The canonical SMILES for 2,10,13,16-tetrazatetracyclo[9.8.0.02,8.014,19]nonadeca-1(19),3,5,7,10,12,14,16-octaen-9-one is O=c1nc2cnc3c(c2n2c1=CC=CC=C2)CC=NC=3.
What is the InChIKey of 2,10,13,16-tetrazatetracyclo[9.8.0.02,8.014,19]nonadeca-1(19),3,5,7,10,12,14,16-octaen-9-one?
The InChIKey is KBGQOPBTQNOTLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10N4O/c20-15-13-4-2-1-3-7-19(13)14-10-5-6-16-8-11(10)17-9-12(14)18-15/h1-4,6-9H,5H2.
What are the key properties of 2,10,13,16-tetrazatetracyclo[9.8.0.02,8.014,19]nonadeca-1(19),3,5,7,10,12,14,16-octaen-9-one?
2,10,13,16-tetrazatetracyclo[9.8.0.02,8.014,19]nonadeca-1(19),3,5,7,10,12,14,16-octaen-9-one has a molecular weight of 262.27 g/mol, XLogP of -0.02, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,10,13,16-tetrazatetracyclo[9.8.0.02,8.014,19]nonadeca-1(19),3,5,7,10,12,14,16-octaen-9-one is sourced from PubChem (CID 171853619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).