(2S)-6-(3,9-diazabicyclo[3.3.1]nonan-3-yl)-7-fluoro-2-methyl-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylic acid

C20H22FN3O4 — CID 135369841

About (2S)-6-(3,9-diazabicyclo[3.3.1]nonan-3-yl)-7-fluoro-2-methyl-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylic acid

(2S)-6-(3,9-diazabicyclo[3.3.1]nonan-3-yl)-7-fluoro-2-methyl-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylic acid (PubChem CID 135369841) has the molecular formula C20H22FN3O4 and a molecular weight of 387.41 g/mol. Its IUPAC name is (2S)-6-(3,9-diazabicyclo[3.3.1]nonan-3-yl)-7-fluoro-2-methyl-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylic acid.

Molecular Properties

• Compound Name: (2S)-6-(3,9-diazabicyclo[3.3.1]nonan-3-yl)-7-fluoro-2-methyl-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylic acid
• PubChem CID: 135369841
• Molecular Formula: C20H22FN3O4
• Molecular Weight: 387.41 g/mol
• Exact Mass: 387.16
• IUPAC Name: (2S)-6-(3,9-diazabicyclo[3.3.1]nonan-3-yl)-7-fluoro-2-methyl-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylic acid
• SMILES: C[C@H]1COc2c(N3CC4CCCC(C3)N4)c(F)cc3cc(C(=O)O)c(=O)n1c23
• InChI: InChI=1S/C20H22FN3O4/c1-10-9-28-18-16-11(5-14(20(26)27)19(25)24(10)16)6-15(21)17(18)23-7-12-3-2-4-13(8-23)22-12/h5-6,10,12-13,22H,2-4,7-9H2,1H3,(H,26,27)/t10-,12?,13?/m0/s1
• InChIKey: BIMRJLNNIBEOMR-PKSQDBQZSA-N
• XLogP: 2.12
• TPSA: 83.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	387.41
LogP ≤ 5	2.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-6-(3,9-diazabicyclo[3.3.1]nonan-3-yl)-7-fluoro-2-methyl-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylic acid?

The IUPAC name of (2S)-6-(3,9-diazabicyclo[3.3.1]nonan-3-yl)-7-fluoro-2-methyl-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylic acid (CID 135369841) is (2S)-6-(3,9-diazabicyclo[3.3.1]nonan-3-yl)-7-fluoro-2-methyl-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylic acid.

What is the SMILES notation for (2S)-6-(3,9-diazabicyclo[3.3.1]nonan-3-yl)-7-fluoro-2-methyl-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylic acid?

The canonical SMILES for (2S)-6-(3,9-diazabicyclo[3.3.1]nonan-3-yl)-7-fluoro-2-methyl-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylic acid is C[C@H]1COc2c(N3CC4CCCC(C3)N4)c(F)cc3cc(C(=O)O)c(=O)n1c23.

What is the InChIKey of (2S)-6-(3,9-diazabicyclo[3.3.1]nonan-3-yl)-7-fluoro-2-methyl-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylic acid?

The InChIKey is BIMRJLNNIBEOMR-PKSQDBQZSA-N. The full InChI is InChI=1S/C20H22FN3O4/c1-10-9-28-18-16-11(5-14(20(26)27)19(25)24(10)16)6-15(21)17(18)23-7-12-3-2-4-13(8-23)22-12/h5-6,10,12-13,22H,2-4,7-9H2,1H3,(H,26,27)/t10-,12?,13?/m0/s1.

What are the key properties of (2S)-6-(3,9-diazabicyclo[3.3.1]nonan-3-yl)-7-fluoro-2-methyl-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylic acid?

(2S)-6-(3,9-diazabicyclo[3.3.1]nonan-3-yl)-7-fluoro-2-methyl-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylic acid has a molecular weight of 387.41 g/mol, XLogP of 2.12, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-6-(3,9-diazabicyclo[3.3.1]nonan-3-yl)-7-fluoro-2-methyl-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,10-tetraene-11-carboxylic acid is sourced from PubChem (CID 135369841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).