7-fluoro-6-[4-(5-hydroxypyrimidin-2-yl)piperazin-1-yl]-2-methylidene-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid

C21H18FN5O5 — CID 139817819

About 7-fluoro-6-[4-(5-hydroxypyrimidin-2-yl)piperazin-1-yl]-2-methylidene-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid

7-fluoro-6-[4-(5-hydroxypyrimidin-2-yl)piperazin-1-yl]-2-methylidene-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid (PubChem CID 139817819) has the molecular formula C21H18FN5O5 and a molecular weight of 439.40 g/mol. Its IUPAC name is 7-fluoro-6-[4-(5-hydroxypyrimidin-2-yl)piperazin-1-yl]-2-methylidene-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid.

Molecular Properties

• Compound Name: 7-fluoro-6-[4-(5-hydroxypyrimidin-2-yl)piperazin-1-yl]-2-methylidene-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
• PubChem CID: 139817819
• Molecular Formula: C21H18FN5O5
• Molecular Weight: 439.40 g/mol
• Exact Mass: 439.13
• IUPAC Name: 7-fluoro-6-[4-(5-hydroxypyrimidin-2-yl)piperazin-1-yl]-2-methylidene-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
• SMILES: C=C1COc2c(N3CCN(c4ncc(O)cn4)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23
• InChI: InChI=1S/C21H18FN5O5/c1-11-10-32-19-16-13(18(29)14(20(30)31)9-27(11)16)6-15(22)17(19)25-2-4-26(5-3-25)21-23-7-12(28)8-24-21/h6-9,28H,1-5,10H2,(H,30,31)
• InChIKey: RDIDSCPZYRCIFJ-UHFFFAOYSA-N
• XLogP: 1.52
• TPSA: 121.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	439.40
LogP ≤ 5	1.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 7-fluoro-6-[4-(5-hydroxypyrimidin-2-yl)piperazin-1-yl]-2-methylidene-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid?

The IUPAC name of 7-fluoro-6-[4-(5-hydroxypyrimidin-2-yl)piperazin-1-yl]-2-methylidene-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid (CID 139817819) is 7-fluoro-6-[4-(5-hydroxypyrimidin-2-yl)piperazin-1-yl]-2-methylidene-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid.

What is the SMILES notation for 7-fluoro-6-[4-(5-hydroxypyrimidin-2-yl)piperazin-1-yl]-2-methylidene-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid?

The canonical SMILES for 7-fluoro-6-[4-(5-hydroxypyrimidin-2-yl)piperazin-1-yl]-2-methylidene-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid is C=C1COc2c(N3CCN(c4ncc(O)cn4)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23.

What is the InChIKey of 7-fluoro-6-[4-(5-hydroxypyrimidin-2-yl)piperazin-1-yl]-2-methylidene-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid?

The InChIKey is RDIDSCPZYRCIFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN5O5/c1-11-10-32-19-16-13(18(29)14(20(30)31)9-27(11)16)6-15(22)17(19)25-2-4-26(5-3-25)21-23-7-12(28)8-24-21/h6-9,28H,1-5,10H2,(H,30,31).

What are the key properties of 7-fluoro-6-[4-(5-hydroxypyrimidin-2-yl)piperazin-1-yl]-2-methylidene-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid?

7-fluoro-6-[4-(5-hydroxypyrimidin-2-yl)piperazin-1-yl]-2-methylidene-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid has a molecular weight of 439.40 g/mol, XLogP of 1.52, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 7-fluoro-6-[4-(5-hydroxypyrimidin-2-yl)piperazin-1-yl]-2-methylidene-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid is sourced from PubChem (CID 139817819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).