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

C18H20FN3O4 — CID 54469967

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

(2R)-7-fluoro-2-methyl-6-[3-methyl-3-(methylamino)azetidin-1-yl]-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid (PubChem CID 54469967) has the molecular formula C18H20FN3O4 and a molecular weight of 361.37 g/mol. Its IUPAC name is (2R)-7-fluoro-2-methyl-6-[3-methyl-3-(methylamino)azetidin-1-yl]-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: (2R)-7-fluoro-2-methyl-6-[3-methyl-3-(methylamino)azetidin-1-yl]-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
• PubChem CID: 54469967
• Molecular Formula: C18H20FN3O4
• Molecular Weight: 361.37 g/mol
• Exact Mass: 361.14
• IUPAC Name: (2R)-7-fluoro-2-methyl-6-[3-methyl-3-(methylamino)azetidin-1-yl]-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
• SMILES: CNC1(C)CN(c2c(F)cc3c(=O)c(C(=O)O)cn4c3c2OC[C@H]4C)C1
• InChI: InChI=1S/C18H20FN3O4/c1-9-6-26-16-13-10(15(23)11(17(24)25)5-22(9)13)4-12(19)14(16)21-7-18(2,8-21)20-3/h4-5,9,20H,6-8H2,1-3H3,(H,24,25)/t9-/m1/s1
• InChIKey: XHPXFKVGXVUOSK-SECBINFHSA-N
• XLogP: 1.59
• TPSA: 83.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	361.37
LogP ≤ 5	1.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2R)-7-fluoro-2-methyl-6-[3-methyl-3-(methylamino)azetidin-1-yl]-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 (2R)-7-fluoro-2-methyl-6-[3-methyl-3-(methylamino)azetidin-1-yl]-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid (CID 54469967) is (2R)-7-fluoro-2-methyl-6-[3-methyl-3-(methylamino)azetidin-1-yl]-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 (2R)-7-fluoro-2-methyl-6-[3-methyl-3-(methylamino)azetidin-1-yl]-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 (2R)-7-fluoro-2-methyl-6-[3-methyl-3-(methylamino)azetidin-1-yl]-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid is CNC1(C)CN(c2c(F)cc3c(=O)c(C(=O)O)cn4c3c2OC[C@H]4C)C1.

What is the InChIKey of (2R)-7-fluoro-2-methyl-6-[3-methyl-3-(methylamino)azetidin-1-yl]-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid?

The InChIKey is XHPXFKVGXVUOSK-SECBINFHSA-N. The full InChI is InChI=1S/C18H20FN3O4/c1-9-6-26-16-13-10(15(23)11(17(24)25)5-22(9)13)4-12(19)14(16)21-7-18(2,8-21)20-3/h4-5,9,20H,6-8H2,1-3H3,(H,24,25)/t9-/m1/s1.

What are the key properties of (2R)-7-fluoro-2-methyl-6-[3-methyl-3-(methylamino)azetidin-1-yl]-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid?

(2R)-7-fluoro-2-methyl-6-[3-methyl-3-(methylamino)azetidin-1-yl]-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 361.37 g/mol, XLogP of 1.59, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-7-fluoro-2-methyl-6-[3-methyl-3-(methylamino)azetidin-1-yl]-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 54469967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).