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

C17H15N3O2 — CID 11044567

IUPAC2-[3-(hydroxymethyl)phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
SMILESO=C1NCCn2c(-c3cccc(CO)c3)nc3cccc1c32
InChIInChI=1S/C17H15N3O2/c21-10-11-3-1-4-12(9-11)16-19-14-6-2-5-13-15(14)20(16)8-7-18-17(13)22/h1-6,9,21H,7-8,10H2,(H,18,22)
InChIKeyBLQWYTYEDORUMB-UHFFFAOYSA-N
MW293.33 g/mol
LogP1.94
Rot. Bonds2

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

2-[3-(hydroxymethyl)phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one (PubChem CID 11044567) has the molecular formula C17H15N3O2 and a molecular weight of 293.33 g/mol. Its IUPAC name is 2-[3-(hydroxymethyl)phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one.

Molecular Properties

Compound Name2-[3-(hydroxymethyl)phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
PubChem CID11044567
Molecular FormulaC17H15N3O2
Molecular Weight293.33 g/mol
Exact Mass293.12
IUPAC Name2-[3-(hydroxymethyl)phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
SMILESO=C1NCCn2c(-c3cccc(CO)c3)nc3cccc1c32
InChIInChI=1S/C17H15N3O2/c21-10-11-3-1-4-12(9-11)16-19-14-6-2-5-13-15(14)20(16)8-7-18-17(13)22/h1-6,9,21H,7-8,10H2,(H,18,22)
InChIKeyBLQWYTYEDORUMB-UHFFFAOYSA-N
XLogP1.94
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.33
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(hydroxymethyl)phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one?
The IUPAC name of 2-[3-(hydroxymethyl)phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one (CID 11044567) is 2-[3-(hydroxymethyl)phenyl]-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-[3-(hydroxymethyl)phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one?
The canonical SMILES for 2-[3-(hydroxymethyl)phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one is O=C1NCCn2c(-c3cccc(CO)c3)nc3cccc1c32.
What is the InChIKey of 2-[3-(hydroxymethyl)phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one?
The InChIKey is BLQWYTYEDORUMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O2/c21-10-11-3-1-4-12(9-11)16-19-14-6-2-5-13-15(14)20(16)8-7-18-17(13)22/h1-6,9,21H,7-8,10H2,(H,18,22).
What are the key properties of 2-[3-(hydroxymethyl)phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one?
2-[3-(hydroxymethyl)phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one has a molecular weight of 293.33 g/mol, XLogP of 1.94, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(hydroxymethyl)phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one is sourced from PubChem (CID 11044567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).