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

C17H14FN3O2 — CID 18548527

IUPAC6-fluoro-2-[2-(hydroxymethyl)phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
SMILESO=C1NCCn2c(-c3ccccc3CO)nc3cc(F)cc1c32
InChIInChI=1S/C17H14FN3O2/c18-11-7-13-15-14(8-11)20-16(21(15)6-5-19-17(13)23)12-4-2-1-3-10(12)9-22/h1-4,7-8,22H,5-6,9H2,(H,19,23)
InChIKeyXUZMVJIMCHUXTC-UHFFFAOYSA-N
MW311.32 g/mol
LogP2.08
Rot. Bonds2

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

6-fluoro-2-[2-(hydroxymethyl)phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one (PubChem CID 18548527) has the molecular formula C17H14FN3O2 and a molecular weight of 311.32 g/mol. Its IUPAC name is 6-fluoro-2-[2-(hydroxymethyl)phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one.

Molecular Properties

Compound Name6-fluoro-2-[2-(hydroxymethyl)phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
PubChem CID18548527
Molecular FormulaC17H14FN3O2
Molecular Weight311.32 g/mol
Exact Mass311.11
IUPAC Name6-fluoro-2-[2-(hydroxymethyl)phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
SMILESO=C1NCCn2c(-c3ccccc3CO)nc3cc(F)cc1c32
InChIInChI=1S/C17H14FN3O2/c18-11-7-13-15-14(8-11)20-16(21(15)6-5-19-17(13)23)12-4-2-1-3-10(12)9-22/h1-4,7-8,22H,5-6,9H2,(H,19,23)
InChIKeyXUZMVJIMCHUXTC-UHFFFAOYSA-N
XLogP2.08
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.32
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-2-[2-(hydroxymethyl)phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one?
The IUPAC name of 6-fluoro-2-[2-(hydroxymethyl)phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one (CID 18548527) is 6-fluoro-2-[2-(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 6-fluoro-2-[2-(hydroxymethyl)phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one?
The canonical SMILES for 6-fluoro-2-[2-(hydroxymethyl)phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one is O=C1NCCn2c(-c3ccccc3CO)nc3cc(F)cc1c32.
What is the InChIKey of 6-fluoro-2-[2-(hydroxymethyl)phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one?
The InChIKey is XUZMVJIMCHUXTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14FN3O2/c18-11-7-13-15-14(8-11)20-16(21(15)6-5-19-17(13)23)12-4-2-1-3-10(12)9-22/h1-4,7-8,22H,5-6,9H2,(H,19,23).
What are the key properties of 6-fluoro-2-[2-(hydroxymethyl)phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one?
6-fluoro-2-[2-(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 311.32 g/mol, XLogP of 2.08, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-2-[2-(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 18548527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).