8,16,18-triazatetracyclo[9.7.0.02,7.012,17]octadeca-1(11),2,4,6,12(17),13,15-heptaen-9-one

C15H11N3O — CID 6538756

IUPAC8,16,18-triazatetracyclo[9.7.0.02,7.012,17]octadeca-1(11),2,4,6,12(17),13,15-heptaen-9-one
SMILESO=C1Cc2c([nH]c3ncccc23)-c2ccccc2N1
InChIInChI=1S/C15H11N3O/c19-13-8-11-9-5-3-7-16-15(9)18-14(11)10-4-1-2-6-12(10)17-13/h1-7H,8H2,(H,16,18)(H,17,19)
InChIKeyIMVYUVOHSQUHJD-UHFFFAOYSA-N
MW249.27 g/mol
LogP2.72
Rot. Bonds

About 8,16,18-triazatetracyclo[9.7.0.02,7.012,17]octadeca-1(11),2,4,6,12(17),13,15-heptaen-9-one

8,16,18-triazatetracyclo[9.7.0.02,7.012,17]octadeca-1(11),2,4,6,12(17),13,15-heptaen-9-one (PubChem CID 6538756) has the molecular formula C15H11N3O and a molecular weight of 249.27 g/mol. Its IUPAC name is 8,16,18-triazatetracyclo[9.7.0.02,7.012,17]octadeca-1(11),2,4,6,12(17),13,15-heptaen-9-one.

Molecular Properties

Compound Name8,16,18-triazatetracyclo[9.7.0.02,7.012,17]octadeca-1(11),2,4,6,12(17),13,15-heptaen-9-one
PubChem CID6538756
Molecular FormulaC15H11N3O
Molecular Weight249.27 g/mol
Exact Mass249.09
IUPAC Name8,16,18-triazatetracyclo[9.7.0.02,7.012,17]octadeca-1(11),2,4,6,12(17),13,15-heptaen-9-one
SMILESO=C1Cc2c([nH]c3ncccc23)-c2ccccc2N1
InChIInChI=1S/C15H11N3O/c19-13-8-11-9-5-3-7-16-15(9)18-14(11)10-4-1-2-6-12(10)17-13/h1-7H,8H2,(H,16,18)(H,17,19)
InChIKeyIMVYUVOHSQUHJD-UHFFFAOYSA-N
XLogP2.72
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 8,16,18-triazatetracyclo[9.7.0.02,7.012,17]octadeca-1(11),2,4,6,12(17),13,15-heptaen-9-one?
The IUPAC name of 8,16,18-triazatetracyclo[9.7.0.02,7.012,17]octadeca-1(11),2,4,6,12(17),13,15-heptaen-9-one (CID 6538756) is 8,16,18-triazatetracyclo[9.7.0.02,7.012,17]octadeca-1(11),2,4,6,12(17),13,15-heptaen-9-one.
What is the SMILES notation for 8,16,18-triazatetracyclo[9.7.0.02,7.012,17]octadeca-1(11),2,4,6,12(17),13,15-heptaen-9-one?
The canonical SMILES for 8,16,18-triazatetracyclo[9.7.0.02,7.012,17]octadeca-1(11),2,4,6,12(17),13,15-heptaen-9-one is O=C1Cc2c([nH]c3ncccc23)-c2ccccc2N1.
What is the InChIKey of 8,16,18-triazatetracyclo[9.7.0.02,7.012,17]octadeca-1(11),2,4,6,12(17),13,15-heptaen-9-one?
The InChIKey is IMVYUVOHSQUHJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N3O/c19-13-8-11-9-5-3-7-16-15(9)18-14(11)10-4-1-2-6-12(10)17-13/h1-7H,8H2,(H,16,18)(H,17,19).
What are the key properties of 8,16,18-triazatetracyclo[9.7.0.02,7.012,17]octadeca-1(11),2,4,6,12(17),13,15-heptaen-9-one?
8,16,18-triazatetracyclo[9.7.0.02,7.012,17]octadeca-1(11),2,4,6,12(17),13,15-heptaen-9-one has a molecular weight of 249.27 g/mol, XLogP of 2.72, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8,16,18-triazatetracyclo[9.7.0.02,7.012,17]octadeca-1(11),2,4,6,12(17),13,15-heptaen-9-one is sourced from PubChem (CID 6538756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).