6,8-difluoro-7-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-4-oxo-1-(1,3-thiazol-2-yl)quinoline-3-carboxylic acid

C22H22F2N4O5S — CID 11103027

About 6,8-difluoro-7-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-4-oxo-1-(1,3-thiazol-2-yl)quinoline-3-carboxylic acid

6,8-difluoro-7-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-4-oxo-1-(1,3-thiazol-2-yl)quinoline-3-carboxylic acid (PubChem CID 11103027) has the molecular formula C22H22F2N4O5S and a molecular weight of 492.50 g/mol. Its IUPAC name is 6,8-difluoro-7-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-4-oxo-1-(1,3-thiazol-2-yl)quinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 6,8-difluoro-7-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-4-oxo-1-(1,3-thiazol-2-yl)quinoline-3-carboxylic acid
• PubChem CID: 11103027
• Molecular Formula: C22H22F2N4O5S
• Molecular Weight: 492.50 g/mol
• Exact Mass: 492.13
• IUPAC Name: 6,8-difluoro-7-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-4-oxo-1-(1,3-thiazol-2-yl)quinoline-3-carboxylic acid
• SMILES: CC(C)(C)OC(=O)NC1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(-c4nccs4)c3c2F)C1
• InChI: InChI=1S/C22H22F2N4O5S/c1-22(2,3)33-21(32)26-11-4-6-27(9-11)17-14(23)8-12-16(15(17)24)28(20-25-5-7-34-20)10-13(18(12)29)19(30)31/h5,7-8,10-11H,4,6,9H2,1-3H3,(H,26,32)(H,30,31)
• InChIKey: KMHIDASIBILTEW-UHFFFAOYSA-N
• XLogP: 3.53
• TPSA: 113.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.50
LogP ≤ 5	3.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6,8-difluoro-7-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-4-oxo-1-(1,3-thiazol-2-yl)quinoline-3-carboxylic acid?

The IUPAC name of 6,8-difluoro-7-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-4-oxo-1-(1,3-thiazol-2-yl)quinoline-3-carboxylic acid (CID 11103027) is 6,8-difluoro-7-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-4-oxo-1-(1,3-thiazol-2-yl)quinoline-3-carboxylic acid.

What is the SMILES notation for 6,8-difluoro-7-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-4-oxo-1-(1,3-thiazol-2-yl)quinoline-3-carboxylic acid?

The canonical SMILES for 6,8-difluoro-7-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-4-oxo-1-(1,3-thiazol-2-yl)quinoline-3-carboxylic acid is CC(C)(C)OC(=O)NC1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(-c4nccs4)c3c2F)C1.

What is the InChIKey of 6,8-difluoro-7-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-4-oxo-1-(1,3-thiazol-2-yl)quinoline-3-carboxylic acid?

The InChIKey is KMHIDASIBILTEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F2N4O5S/c1-22(2,3)33-21(32)26-11-4-6-27(9-11)17-14(23)8-12-16(15(17)24)28(20-25-5-7-34-20)10-13(18(12)29)19(30)31/h5,7-8,10-11H,4,6,9H2,1-3H3,(H,26,32)(H,30,31).

What are the key properties of 6,8-difluoro-7-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-4-oxo-1-(1,3-thiazol-2-yl)quinoline-3-carboxylic acid?

6,8-difluoro-7-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-4-oxo-1-(1,3-thiazol-2-yl)quinoline-3-carboxylic acid has a molecular weight of 492.50 g/mol, XLogP of 3.53, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6,8-difluoro-7-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-4-oxo-1-(1,3-thiazol-2-yl)quinoline-3-carboxylic acid is sourced from PubChem (CID 11103027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).