5-fluoro-3-hydroxy-3-(hydroxymethyl)-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one

C11H9FN2O3 — CID 23634273

IUPAC5-fluoro-3-hydroxy-3-(hydroxymethyl)-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one
SMILESO=c1ccc2ncc(F)c3c2n1CC3(O)CO
InChIInChI=1S/C11H9FN2O3/c12-6-3-13-7-1-2-8(16)14-4-11(17,5-15)9(6)10(7)14/h1-3,15,17H,4-5H2
InChIKeyBXJYLIMJPZGRAG-UHFFFAOYSA-N
MW236.20 g/mol
LogP-0.27
Rot. Bonds1

About 5-fluoro-3-hydroxy-3-(hydroxymethyl)-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one

5-fluoro-3-hydroxy-3-(hydroxymethyl)-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one (PubChem CID 23634273) has the molecular formula C11H9FN2O3 and a molecular weight of 236.20 g/mol. Its IUPAC name is 5-fluoro-3-hydroxy-3-(hydroxymethyl)-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one.

Molecular Properties

Compound Name5-fluoro-3-hydroxy-3-(hydroxymethyl)-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one
PubChem CID23634273
Molecular FormulaC11H9FN2O3
Molecular Weight236.20 g/mol
Exact Mass236.06
IUPAC Name5-fluoro-3-hydroxy-3-(hydroxymethyl)-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one
SMILESO=c1ccc2ncc(F)c3c2n1CC3(O)CO
InChIInChI=1S/C11H9FN2O3/c12-6-3-13-7-1-2-8(16)14-4-11(17,5-15)9(6)10(7)14/h1-3,15,17H,4-5H2
InChIKeyBXJYLIMJPZGRAG-UHFFFAOYSA-N
XLogP-0.27
TPSA75.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.20
LogP ≤ 5-0.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-3-hydroxy-3-(hydroxymethyl)-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one?
The IUPAC name of 5-fluoro-3-hydroxy-3-(hydroxymethyl)-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one (CID 23634273) is 5-fluoro-3-hydroxy-3-(hydroxymethyl)-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one.
What is the SMILES notation for 5-fluoro-3-hydroxy-3-(hydroxymethyl)-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one?
The canonical SMILES for 5-fluoro-3-hydroxy-3-(hydroxymethyl)-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one is O=c1ccc2ncc(F)c3c2n1CC3(O)CO.
What is the InChIKey of 5-fluoro-3-hydroxy-3-(hydroxymethyl)-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one?
The InChIKey is BXJYLIMJPZGRAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9FN2O3/c12-6-3-13-7-1-2-8(16)14-4-11(17,5-15)9(6)10(7)14/h1-3,15,17H,4-5H2.
What are the key properties of 5-fluoro-3-hydroxy-3-(hydroxymethyl)-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one?
5-fluoro-3-hydroxy-3-(hydroxymethyl)-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one has a molecular weight of 236.20 g/mol, XLogP of -0.27, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-3-hydroxy-3-(hydroxymethyl)-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one is sourced from PubChem (CID 23634273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).