10-(4-hydroxyphenyl)-8,13,15-triazatetracyclo[9.6.1.02,7.014,18]octadeca-1(18),2,4,6,11,14,16-heptaen-9-one

C21H15N3O2 — CID 44605611

IUPAC10-(4-hydroxyphenyl)-8,13,15-triazatetracyclo[9.6.1.02,7.014,18]octadeca-1(18),2,4,6,11,14,16-heptaen-9-one
SMILESO=C1Nc2ccccc2-c2ccnc3[nH]cc(c23)C1c1ccc(O)cc1
InChIInChI=1S/C21H15N3O2/c25-13-7-5-12(6-8-13)18-16-11-23-20-19(16)15(9-10-22-20)14-3-1-2-4-17(14)24-21(18)26/h1-11,18,25H,(H,22,23)(H,24,26)
InChIKeyLGIBDQRYOFBMTC-UHFFFAOYSA-N
MW341.37 g/mol
LogP4.02
Rot. Bonds1

About 10-(4-hydroxyphenyl)-8,13,15-triazatetracyclo[9.6.1.02,7.014,18]octadeca-1(18),2,4,6,11,14,16-heptaen-9-one

10-(4-hydroxyphenyl)-8,13,15-triazatetracyclo[9.6.1.02,7.014,18]octadeca-1(18),2,4,6,11,14,16-heptaen-9-one (PubChem CID 44605611) has the molecular formula C21H15N3O2 and a molecular weight of 341.37 g/mol. Its IUPAC name is 10-(4-hydroxyphenyl)-8,13,15-triazatetracyclo[9.6.1.02,7.014,18]octadeca-1(18),2,4,6,11,14,16-heptaen-9-one.

Molecular Properties

Compound Name10-(4-hydroxyphenyl)-8,13,15-triazatetracyclo[9.6.1.02,7.014,18]octadeca-1(18),2,4,6,11,14,16-heptaen-9-one
PubChem CID44605611
Molecular FormulaC21H15N3O2
Molecular Weight341.37 g/mol
Exact Mass341.12
IUPAC Name10-(4-hydroxyphenyl)-8,13,15-triazatetracyclo[9.6.1.02,7.014,18]octadeca-1(18),2,4,6,11,14,16-heptaen-9-one
SMILESO=C1Nc2ccccc2-c2ccnc3[nH]cc(c23)C1c1ccc(O)cc1
InChIInChI=1S/C21H15N3O2/c25-13-7-5-12(6-8-13)18-16-11-23-20-19(16)15(9-10-22-20)14-3-1-2-4-17(14)24-21(18)26/h1-11,18,25H,(H,22,23)(H,24,26)
InChIKeyLGIBDQRYOFBMTC-UHFFFAOYSA-N
XLogP4.02
TPSA78.01 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.37
LogP ≤ 54.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 10-(4-hydroxyphenyl)-8,13,15-triazatetracyclo[9.6.1.02,7.014,18]octadeca-1(18),2,4,6,11,14,16-heptaen-9-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10-(4-hydroxyphenyl)-8,13,15-triazatetracyclo[9.6.1.02,7.014,18]octadeca-1(18),2,4,6,11,14,16-heptaen-9-one?
The IUPAC name of 10-(4-hydroxyphenyl)-8,13,15-triazatetracyclo[9.6.1.02,7.014,18]octadeca-1(18),2,4,6,11,14,16-heptaen-9-one (CID 44605611) is 10-(4-hydroxyphenyl)-8,13,15-triazatetracyclo[9.6.1.02,7.014,18]octadeca-1(18),2,4,6,11,14,16-heptaen-9-one.
What is the SMILES notation for 10-(4-hydroxyphenyl)-8,13,15-triazatetracyclo[9.6.1.02,7.014,18]octadeca-1(18),2,4,6,11,14,16-heptaen-9-one?
The canonical SMILES for 10-(4-hydroxyphenyl)-8,13,15-triazatetracyclo[9.6.1.02,7.014,18]octadeca-1(18),2,4,6,11,14,16-heptaen-9-one is O=C1Nc2ccccc2-c2ccnc3[nH]cc(c23)C1c1ccc(O)cc1.
What is the InChIKey of 10-(4-hydroxyphenyl)-8,13,15-triazatetracyclo[9.6.1.02,7.014,18]octadeca-1(18),2,4,6,11,14,16-heptaen-9-one?
The InChIKey is LGIBDQRYOFBMTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N3O2/c25-13-7-5-12(6-8-13)18-16-11-23-20-19(16)15(9-10-22-20)14-3-1-2-4-17(14)24-21(18)26/h1-11,18,25H,(H,22,23)(H,24,26).
What are the key properties of 10-(4-hydroxyphenyl)-8,13,15-triazatetracyclo[9.6.1.02,7.014,18]octadeca-1(18),2,4,6,11,14,16-heptaen-9-one?
10-(4-hydroxyphenyl)-8,13,15-triazatetracyclo[9.6.1.02,7.014,18]octadeca-1(18),2,4,6,11,14,16-heptaen-9-one has a molecular weight of 341.37 g/mol, XLogP of 4.02, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(4-hydroxyphenyl)-8,13,15-triazatetracyclo[9.6.1.02,7.014,18]octadeca-1(18),2,4,6,11,14,16-heptaen-9-one is sourced from PubChem (CID 44605611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).