6-fluoro-4-(5-hydroxypyrimidin-2-yl)-1,4-diazepane-1-carboxylic acid

C10H13FN4O3 — CID 146241655

IUPAC6-fluoro-4-(5-hydroxypyrimidin-2-yl)-1,4-diazepane-1-carboxylic acid
SMILESO=C(O)N1CCN(c2ncc(O)cn2)CC(F)C1
InChIInChI=1S/C10H13FN4O3/c11-7-5-14(1-2-15(6-7)10(17)18)9-12-3-8(16)4-13-9/h3-4,7,16H,1-2,5-6H2,(H,17,18)
InChIKeyJRSILQAAFOGUFY-UHFFFAOYSA-N
MW256.24 g/mol
LogP0.32
Rot. Bonds1

About 6-fluoro-4-(5-hydroxypyrimidin-2-yl)-1,4-diazepane-1-carboxylic acid

6-fluoro-4-(5-hydroxypyrimidin-2-yl)-1,4-diazepane-1-carboxylic acid (PubChem CID 146241655) has the molecular formula C10H13FN4O3 and a molecular weight of 256.24 g/mol. Its IUPAC name is 6-fluoro-4-(5-hydroxypyrimidin-2-yl)-1,4-diazepane-1-carboxylic acid.

Molecular Properties

Compound Name6-fluoro-4-(5-hydroxypyrimidin-2-yl)-1,4-diazepane-1-carboxylic acid
PubChem CID146241655
Molecular FormulaC10H13FN4O3
Molecular Weight256.24 g/mol
Exact Mass256.10
IUPAC Name6-fluoro-4-(5-hydroxypyrimidin-2-yl)-1,4-diazepane-1-carboxylic acid
SMILESO=C(O)N1CCN(c2ncc(O)cn2)CC(F)C1
InChIInChI=1S/C10H13FN4O3/c11-7-5-14(1-2-15(6-7)10(17)18)9-12-3-8(16)4-13-9/h3-4,7,16H,1-2,5-6H2,(H,17,18)
InChIKeyJRSILQAAFOGUFY-UHFFFAOYSA-N
XLogP0.32
TPSA89.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.24
LogP ≤ 50.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-4-(5-hydroxypyrimidin-2-yl)-1,4-diazepane-1-carboxylic acid?
The IUPAC name of 6-fluoro-4-(5-hydroxypyrimidin-2-yl)-1,4-diazepane-1-carboxylic acid (CID 146241655) is 6-fluoro-4-(5-hydroxypyrimidin-2-yl)-1,4-diazepane-1-carboxylic acid.
What is the SMILES notation for 6-fluoro-4-(5-hydroxypyrimidin-2-yl)-1,4-diazepane-1-carboxylic acid?
The canonical SMILES for 6-fluoro-4-(5-hydroxypyrimidin-2-yl)-1,4-diazepane-1-carboxylic acid is O=C(O)N1CCN(c2ncc(O)cn2)CC(F)C1.
What is the InChIKey of 6-fluoro-4-(5-hydroxypyrimidin-2-yl)-1,4-diazepane-1-carboxylic acid?
The InChIKey is JRSILQAAFOGUFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13FN4O3/c11-7-5-14(1-2-15(6-7)10(17)18)9-12-3-8(16)4-13-9/h3-4,7,16H,1-2,5-6H2,(H,17,18).
What are the key properties of 6-fluoro-4-(5-hydroxypyrimidin-2-yl)-1,4-diazepane-1-carboxylic acid?
6-fluoro-4-(5-hydroxypyrimidin-2-yl)-1,4-diazepane-1-carboxylic acid has a molecular weight of 256.24 g/mol, XLogP of 0.32, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-4-(5-hydroxypyrimidin-2-yl)-1,4-diazepane-1-carboxylic acid is sourced from PubChem (CID 146241655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).