7-fluoro-2-methyl-6-[3-(methylamino)pyrrolidin-1-yl]-10-oxo-4-oxa-1,2-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid

C17H19FN4O4 — CID 14576633

About 7-fluoro-2-methyl-6-[3-(methylamino)pyrrolidin-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-[3-(methylamino)pyrrolidin-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 14576633) has the molecular formula C17H19FN4O4 and a molecular weight of 362.36 g/mol. Its IUPAC name is 7-fluoro-2-methyl-6-[3-(methylamino)pyrrolidin-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-[3-(methylamino)pyrrolidin-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: 14576633
• Molecular Formula: C17H19FN4O4
• Molecular Weight: 362.36 g/mol
• Exact Mass: 362.14
• IUPAC Name: 7-fluoro-2-methyl-6-[3-(methylamino)pyrrolidin-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: CNC1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn4c3c2OCN4C)C1
• InChI: InChI=1S/C17H19FN4O4/c1-19-9-3-4-21(6-9)14-12(18)5-10-13-16(14)26-8-20(2)22(13)7-11(15(10)23)17(24)25/h5,7,9,19H,3-4,6,8H2,1-2H3,(H,24,25)
• InChIKey: IETZQHJDDAUKLE-UHFFFAOYSA-N
• XLogP: 0.55
• TPSA: 87.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	362.36
LogP ≤ 5	0.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 7-fluoro-2-methyl-6-[3-(methylamino)pyrrolidin-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-[3-(methylamino)pyrrolidin-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 14576633) is 7-fluoro-2-methyl-6-[3-(methylamino)pyrrolidin-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-[3-(methylamino)pyrrolidin-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-[3-(methylamino)pyrrolidin-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 CNC1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn4c3c2OCN4C)C1.

What is the InChIKey of 7-fluoro-2-methyl-6-[3-(methylamino)pyrrolidin-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 IETZQHJDDAUKLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19FN4O4/c1-19-9-3-4-21(6-9)14-12(18)5-10-13-16(14)26-8-20(2)22(13)7-11(15(10)23)17(24)25/h5,7,9,19H,3-4,6,8H2,1-2H3,(H,24,25).

What are the key properties of 7-fluoro-2-methyl-6-[3-(methylamino)pyrrolidin-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-[3-(methylamino)pyrrolidin-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 362.36 g/mol, XLogP of 0.55, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-fluoro-2-methyl-6-[3-(methylamino)pyrrolidin-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 14576633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).