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

C22H22FN5O5 — CID 44609830

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

7-fluoro-2-methyl-6-[4-(1-methylpyrrole-2-carbonyl)piperazin-1-yl]-10-oxo-4-oxa-1,2-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid (PubChem CID 44609830) has the molecular formula C22H22FN5O5 and a molecular weight of 455.45 g/mol. Its IUPAC name is 7-fluoro-2-methyl-6-[4-(1-methylpyrrole-2-carbonyl)piperazin-1-yl]-10-oxo-4-oxa-1,2-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid.

Molecular Properties

• Compound Name: 7-fluoro-2-methyl-6-[4-(1-methylpyrrole-2-carbonyl)piperazin-1-yl]-10-oxo-4-oxa-1,2-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
• PubChem CID: 44609830
• Molecular Formula: C22H22FN5O5
• Molecular Weight: 455.45 g/mol
• Exact Mass: 455.16
• IUPAC Name: 7-fluoro-2-methyl-6-[4-(1-methylpyrrole-2-carbonyl)piperazin-1-yl]-10-oxo-4-oxa-1,2-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
• SMILES: CN1COc2c(N3CCN(C(=O)c4cccn4C)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23
• InChI: InChI=1S/C22H22FN5O5/c1-24-5-3-4-16(24)21(30)27-8-6-26(7-9-27)18-15(23)10-13-17-20(18)33-12-25(2)28(17)11-14(19(13)29)22(31)32/h3-5,10-11H,6-9,12H2,1-2H3,(H,31,32)
• InChIKey: JDMYDLIKFXBEAL-UHFFFAOYSA-N
• XLogP: 1.06
• TPSA: 100.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	455.45
LogP ≤ 5	1.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 7-fluoro-2-methyl-6-[4-(1-methylpyrrole-2-carbonyl)piperazin-1-yl]-10-oxo-4-oxa-1,2-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid (CID 44609830) is 7-fluoro-2-methyl-6-[4-(1-methylpyrrole-2-carbonyl)piperazin-1-yl]-10-oxo-4-oxa-1,2-diazatricyclo[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-6-[4-(1-methylpyrrole-2-carbonyl)piperazin-1-yl]-10-oxo-4-oxa-1,2-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid?

The canonical SMILES for 7-fluoro-2-methyl-6-[4-(1-methylpyrrole-2-carbonyl)piperazin-1-yl]-10-oxo-4-oxa-1,2-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid is CN1COc2c(N3CCN(C(=O)c4cccn4C)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23.

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

The InChIKey is JDMYDLIKFXBEAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN5O5/c1-24-5-3-4-16(24)21(30)27-8-6-26(7-9-27)18-15(23)10-13-17-20(18)33-12-25(2)28(17)11-14(19(13)29)22(31)32/h3-5,10-11H,6-9,12H2,1-2H3,(H,31,32).

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

7-fluoro-2-methyl-6-[4-(1-methylpyrrole-2-carbonyl)piperazin-1-yl]-10-oxo-4-oxa-1,2-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid has a molecular weight of 455.45 g/mol, XLogP of 1.06, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-fluoro-2-methyl-6-[4-(1-methylpyrrole-2-carbonyl)piperazin-1-yl]-10-oxo-4-oxa-1,2-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid is sourced from PubChem (CID 44609830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).