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

C19H20FN3O6 — CID 67802207

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

6-[4-(carboxymethyl)piperazin-1-yl]-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid (PubChem CID 67802207) has the molecular formula C19H20FN3O6 and a molecular weight of 405.38 g/mol. Its IUPAC name is 6-[4-(carboxymethyl)piperazin-1-yl]-7-fluoro-2-methyl-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: 6-[4-(carboxymethyl)piperazin-1-yl]-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
• PubChem CID: 67802207
• Molecular Formula: C19H20FN3O6
• Molecular Weight: 405.38 g/mol
• Exact Mass: 405.13
• IUPAC Name: 6-[4-(carboxymethyl)piperazin-1-yl]-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
• SMILES: CC1COc2c(N3CCN(CC(=O)O)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23
• InChI: InChI=1S/C19H20FN3O6/c1-10-9-29-18-15-11(17(26)12(19(27)28)7-23(10)15)6-13(20)16(18)22-4-2-21(3-5-22)8-14(24)25/h6-7,10H,2-5,8-9H2,1H3,(H,24,25)(H,27,28)
• InChIKey: SPWBKVZGTGPGBO-UHFFFAOYSA-N
• XLogP: 1.00
• TPSA: 112.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	405.38
LogP ≤ 5	1.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-[4-(carboxymethyl)piperazin-1-yl]-7-fluoro-2-methyl-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 6-[4-(carboxymethyl)piperazin-1-yl]-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid (CID 67802207) is 6-[4-(carboxymethyl)piperazin-1-yl]-7-fluoro-2-methyl-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 6-[4-(carboxymethyl)piperazin-1-yl]-7-fluoro-2-methyl-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 6-[4-(carboxymethyl)piperazin-1-yl]-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid is CC1COc2c(N3CCN(CC(=O)O)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23.

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

The InChIKey is SPWBKVZGTGPGBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FN3O6/c1-10-9-29-18-15-11(17(26)12(19(27)28)7-23(10)15)6-13(20)16(18)22-4-2-21(3-5-22)8-14(24)25/h6-7,10H,2-5,8-9H2,1H3,(H,24,25)(H,27,28).

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

6-[4-(carboxymethyl)piperazin-1-yl]-7-fluoro-2-methyl-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 405.38 g/mol, XLogP of 1.00, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-(carboxymethyl)piperazin-1-yl]-7-fluoro-2-methyl-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 67802207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).