6-fluoro-2-[4-(hydroxymethyl)phenyl]-3,10,12-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one

C17H14FN3O2 — CID 150528862

IUPAC6-fluoro-2-[4-(hydroxymethyl)phenyl]-3,10,12-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one
SMILESO=C1NCNc2c(-c3ccc(CO)cc3)[nH]c3cc(F)cc1c23
InChIInChI=1S/C17H14FN3O2/c18-11-5-12-14-13(6-11)21-15(16(14)19-8-20-17(12)23)10-3-1-9(7-22)2-4-10/h1-6,19,21-22H,7-8H2,(H,20,23)
InChIKeyIDKLHOZNHBIDHS-UHFFFAOYSA-N
MW311.32 g/mol
LogP2.58
Rot. Bonds2

About 6-fluoro-2-[4-(hydroxymethyl)phenyl]-3,10,12-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one

6-fluoro-2-[4-(hydroxymethyl)phenyl]-3,10,12-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one (PubChem CID 150528862) has the molecular formula C17H14FN3O2 and a molecular weight of 311.32 g/mol. Its IUPAC name is 6-fluoro-2-[4-(hydroxymethyl)phenyl]-3,10,12-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one.

Molecular Properties

Compound Name6-fluoro-2-[4-(hydroxymethyl)phenyl]-3,10,12-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one
PubChem CID150528862
Molecular FormulaC17H14FN3O2
Molecular Weight311.32 g/mol
Exact Mass311.11
IUPAC Name6-fluoro-2-[4-(hydroxymethyl)phenyl]-3,10,12-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one
SMILESO=C1NCNc2c(-c3ccc(CO)cc3)[nH]c3cc(F)cc1c23
InChIInChI=1S/C17H14FN3O2/c18-11-5-12-14-13(6-11)21-15(16(14)19-8-20-17(12)23)10-3-1-9(7-22)2-4-10/h1-6,19,21-22H,7-8H2,(H,20,23)
InChIKeyIDKLHOZNHBIDHS-UHFFFAOYSA-N
XLogP2.58
TPSA77.15 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.32
LogP ≤ 52.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-2-[4-(hydroxymethyl)phenyl]-3,10,12-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one?
The IUPAC name of 6-fluoro-2-[4-(hydroxymethyl)phenyl]-3,10,12-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one (CID 150528862) is 6-fluoro-2-[4-(hydroxymethyl)phenyl]-3,10,12-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one.
What is the SMILES notation for 6-fluoro-2-[4-(hydroxymethyl)phenyl]-3,10,12-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one?
The canonical SMILES for 6-fluoro-2-[4-(hydroxymethyl)phenyl]-3,10,12-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one is O=C1NCNc2c(-c3ccc(CO)cc3)[nH]c3cc(F)cc1c23.
What is the InChIKey of 6-fluoro-2-[4-(hydroxymethyl)phenyl]-3,10,12-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one?
The InChIKey is IDKLHOZNHBIDHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14FN3O2/c18-11-5-12-14-13(6-11)21-15(16(14)19-8-20-17(12)23)10-3-1-9(7-22)2-4-10/h1-6,19,21-22H,7-8H2,(H,20,23).
What are the key properties of 6-fluoro-2-[4-(hydroxymethyl)phenyl]-3,10,12-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one?
6-fluoro-2-[4-(hydroxymethyl)phenyl]-3,10,12-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one has a molecular weight of 311.32 g/mol, XLogP of 2.58, 2 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-2-[4-(hydroxymethyl)phenyl]-3,10,12-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one is sourced from PubChem (CID 150528862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).