3-fluoro-2-(4-methyl-1,4-diazepan-1-yl)-5-oxo-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxylic acid

C21H19FN4O3S — CID 177147309

About 3-fluoro-2-(4-methyl-1,4-diazepan-1-yl)-5-oxo-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxylic acid

3-fluoro-2-(4-methyl-1,4-diazepan-1-yl)-5-oxo-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxylic acid (PubChem CID 177147309) has the molecular formula C21H19FN4O3S and a molecular weight of 426.47 g/mol. Its IUPAC name is 3-fluoro-2-(4-methyl-1,4-diazepan-1-yl)-5-oxo-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxylic acid.

Molecular Properties

• Compound Name: 3-fluoro-2-(4-methyl-1,4-diazepan-1-yl)-5-oxo-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxylic acid
• PubChem CID: 177147309
• Molecular Formula: C21H19FN4O3S
• Molecular Weight: 426.47 g/mol
• Exact Mass: 426.12
• IUPAC Name: 3-fluoro-2-(4-methyl-1,4-diazepan-1-yl)-5-oxo-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxylic acid
• SMILES: CN1CCCN(c2nc3c(cc2F)c(=O)c(C(=O)O)c2sc4ccccc4n23)CC1
• InChI: InChI=1S/C21H19FN4O3S/c1-24-7-4-8-25(10-9-24)19-13(22)11-12-17(27)16(21(28)29)20-26(18(12)23-19)14-5-2-3-6-15(14)30-20/h2-3,5-6,11H,4,7-10H2,1H3,(H,28,29)
• InChIKey: LSWZSXMAHJLJQD-UHFFFAOYSA-N
• XLogP: 3.04
• TPSA: 78.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	426.47
LogP ≤ 5	3.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-2-(4-methyl-1,4-diazepan-1-yl)-5-oxo-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxylic acid?

The IUPAC name of 3-fluoro-2-(4-methyl-1,4-diazepan-1-yl)-5-oxo-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxylic acid (CID 177147309) is 3-fluoro-2-(4-methyl-1,4-diazepan-1-yl)-5-oxo-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxylic acid.

What is the SMILES notation for 3-fluoro-2-(4-methyl-1,4-diazepan-1-yl)-5-oxo-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxylic acid?

The canonical SMILES for 3-fluoro-2-(4-methyl-1,4-diazepan-1-yl)-5-oxo-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxylic acid is CN1CCCN(c2nc3c(cc2F)c(=O)c(C(=O)O)c2sc4ccccc4n23)CC1.

What is the InChIKey of 3-fluoro-2-(4-methyl-1,4-diazepan-1-yl)-5-oxo-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxylic acid?

The InChIKey is LSWZSXMAHJLJQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN4O3S/c1-24-7-4-8-25(10-9-24)19-13(22)11-12-17(27)16(21(28)29)20-26(18(12)23-19)14-5-2-3-6-15(14)30-20/h2-3,5-6,11H,4,7-10H2,1H3,(H,28,29).

What are the key properties of 3-fluoro-2-(4-methyl-1,4-diazepan-1-yl)-5-oxo-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxylic acid?

3-fluoro-2-(4-methyl-1,4-diazepan-1-yl)-5-oxo-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxylic acid has a molecular weight of 426.47 g/mol, XLogP of 3.04, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-fluoro-2-(4-methyl-1,4-diazepan-1-yl)-5-oxo-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxylic acid is sourced from PubChem (CID 177147309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).