7-fluoro-2-methyl-10-oxo-6-(pyrrolidin-1-ylmethyl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid

C18H19FN2O4 — CID 122197431

About 7-fluoro-2-methyl-10-oxo-6-(pyrrolidin-1-ylmethyl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid

7-fluoro-2-methyl-10-oxo-6-(pyrrolidin-1-ylmethyl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid (PubChem CID 122197431) has the molecular formula C18H19FN2O4 and a molecular weight of 346.36 g/mol. Its IUPAC name is 7-fluoro-2-methyl-10-oxo-6-(pyrrolidin-1-ylmethyl)-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-2-methyl-10-oxo-6-(pyrrolidin-1-ylmethyl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
• PubChem CID: 122197431
• Molecular Formula: C18H19FN2O4
• Molecular Weight: 346.36 g/mol
• Exact Mass: 346.13
• IUPAC Name: 7-fluoro-2-methyl-10-oxo-6-(pyrrolidin-1-ylmethyl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
• SMILES: CC1COc2c(CN3CCCC3)c(F)cc3c(=O)c(C(=O)O)cn1c23
• InChI: InChI=1S/C18H19FN2O4/c1-10-9-25-17-12(7-20-4-2-3-5-20)14(19)6-11-15(17)21(10)8-13(16(11)22)18(23)24/h6,8,10H,2-5,7,9H2,1H3,(H,23,24)
• InChIKey: DYQANALNUGPYKL-UHFFFAOYSA-N
• XLogP: 2.39
• TPSA: 71.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	346.36
LogP ≤ 5	2.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 7-fluoro-2-methyl-10-oxo-6-(pyrrolidin-1-ylmethyl)-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-2-methyl-10-oxo-6-(pyrrolidin-1-ylmethyl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid (CID 122197431) is 7-fluoro-2-methyl-10-oxo-6-(pyrrolidin-1-ylmethyl)-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-2-methyl-10-oxo-6-(pyrrolidin-1-ylmethyl)-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-2-methyl-10-oxo-6-(pyrrolidin-1-ylmethyl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid is CC1COc2c(CN3CCCC3)c(F)cc3c(=O)c(C(=O)O)cn1c23.

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

The InChIKey is DYQANALNUGPYKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN2O4/c1-10-9-25-17-12(7-20-4-2-3-5-20)14(19)6-11-15(17)21(10)8-13(16(11)22)18(23)24/h6,8,10H,2-5,7,9H2,1H3,(H,23,24).

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

7-fluoro-2-methyl-10-oxo-6-(pyrrolidin-1-ylmethyl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid has a molecular weight of 346.36 g/mol, XLogP of 2.39, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 7-fluoro-2-methyl-10-oxo-6-(pyrrolidin-1-ylmethyl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid is sourced from PubChem (CID 122197431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).