2-(4-hydroxyphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one

C16H13N3O2 — CID 137315816

IUPAC2-(4-hydroxyphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
SMILESO=C1NCCn2c(-c3ccc(O)cc3)nc3cccc1c32
InChIInChI=1S/C16H13N3O2/c20-11-6-4-10(5-7-11)15-18-13-3-1-2-12-14(13)19(15)9-8-17-16(12)21/h1-7,20H,8-9H2,(H,17,21)
InChIKeyVDMUZOUMCVBJHH-UHFFFAOYSA-N
MW279.30 g/mol
LogP2.15
Rot. Bonds1

About 2-(4-hydroxyphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one

2-(4-hydroxyphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one (PubChem CID 137315816) has the molecular formula C16H13N3O2 and a molecular weight of 279.30 g/mol. Its IUPAC name is 2-(4-hydroxyphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one.

Molecular Properties

Compound Name2-(4-hydroxyphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
PubChem CID137315816
Molecular FormulaC16H13N3O2
Molecular Weight279.30 g/mol
Exact Mass279.10
IUPAC Name2-(4-hydroxyphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
SMILESO=C1NCCn2c(-c3ccc(O)cc3)nc3cccc1c32
InChIInChI=1S/C16H13N3O2/c20-11-6-4-10(5-7-11)15-18-13-3-1-2-12-14(13)19(15)9-8-17-16(12)21/h1-7,20H,8-9H2,(H,17,21)
InChIKeyVDMUZOUMCVBJHH-UHFFFAOYSA-N
XLogP2.15
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-hydroxyphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one?
The IUPAC name of 2-(4-hydroxyphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one (CID 137315816) is 2-(4-hydroxyphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one.
What is the SMILES notation for 2-(4-hydroxyphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one?
The canonical SMILES for 2-(4-hydroxyphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one is O=C1NCCn2c(-c3ccc(O)cc3)nc3cccc1c32.
What is the InChIKey of 2-(4-hydroxyphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one?
The InChIKey is VDMUZOUMCVBJHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O2/c20-11-6-4-10(5-7-11)15-18-13-3-1-2-12-14(13)19(15)9-8-17-16(12)21/h1-7,20H,8-9H2,(H,17,21).
What are the key properties of 2-(4-hydroxyphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one?
2-(4-hydroxyphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one has a molecular weight of 279.30 g/mol, XLogP of 2.15, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hydroxyphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one is sourced from PubChem (CID 137315816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).