7-(3-aminopyrrolidin-1-yl)-6,8-difluoro-4-oxo-1-(1,3-thiazol-2-yl)quinoline-3-carboxylic acid;hydrochloride

C17H15ClF2N4O3S — CID 45262517

About 7-(3-aminopyrrolidin-1-yl)-6,8-difluoro-4-oxo-1-(1,3-thiazol-2-yl)quinoline-3-carboxylic acid;hydrochloride

7-(3-aminopyrrolidin-1-yl)-6,8-difluoro-4-oxo-1-(1,3-thiazol-2-yl)quinoline-3-carboxylic acid;hydrochloride (PubChem CID 45262517) has the molecular formula C17H15ClF2N4O3S and a molecular weight of 428.85 g/mol. Its IUPAC name is 7-(3-aminopyrrolidin-1-yl)-6,8-difluoro-4-oxo-1-(1,3-thiazol-2-yl)quinoline-3-carboxylic acid;hydrochloride.

Molecular Properties

• Compound Name: 7-(3-aminopyrrolidin-1-yl)-6,8-difluoro-4-oxo-1-(1,3-thiazol-2-yl)quinoline-3-carboxylic acid;hydrochloride
• PubChem CID: 45262517
• Molecular Formula: C17H15ClF2N4O3S
• Molecular Weight: 428.85 g/mol
• Exact Mass: 428.05
• IUPAC Name: 7-(3-aminopyrrolidin-1-yl)-6,8-difluoro-4-oxo-1-(1,3-thiazol-2-yl)quinoline-3-carboxylic acid;hydrochloride
• SMILES: Cl.NC1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(-c4nccs4)c3c2F)C1
• InChI: InChI=1S/C17H14F2N4O3S.ClH/c18-11-5-9-13(12(19)14(11)22-3-1-8(20)6-22)23(17-21-2-4-27-17)7-10(15(9)24)16(25)26;/h2,4-5,7-8H,1,3,6,20H2,(H,25,26);1H
• InChIKey: DGHSWGORFLBDHU-UHFFFAOYSA-N
• XLogP: 2.38
• TPSA: 101.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	428.85
LogP ≤ 5	2.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 7-(3-aminopyrrolidin-1-yl)-6,8-difluoro-4-oxo-1-(1,3-thiazol-2-yl)quinoline-3-carboxylic acid;hydrochloride?

The IUPAC name of 7-(3-aminopyrrolidin-1-yl)-6,8-difluoro-4-oxo-1-(1,3-thiazol-2-yl)quinoline-3-carboxylic acid;hydrochloride (CID 45262517) is 7-(3-aminopyrrolidin-1-yl)-6,8-difluoro-4-oxo-1-(1,3-thiazol-2-yl)quinoline-3-carboxylic acid;hydrochloride.

What is the SMILES notation for 7-(3-aminopyrrolidin-1-yl)-6,8-difluoro-4-oxo-1-(1,3-thiazol-2-yl)quinoline-3-carboxylic acid;hydrochloride?

The canonical SMILES for 7-(3-aminopyrrolidin-1-yl)-6,8-difluoro-4-oxo-1-(1,3-thiazol-2-yl)quinoline-3-carboxylic acid;hydrochloride is Cl.NC1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(-c4nccs4)c3c2F)C1.

What is the InChIKey of 7-(3-aminopyrrolidin-1-yl)-6,8-difluoro-4-oxo-1-(1,3-thiazol-2-yl)quinoline-3-carboxylic acid;hydrochloride?

The InChIKey is DGHSWGORFLBDHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F2N4O3S.ClH/c18-11-5-9-13(12(19)14(11)22-3-1-8(20)6-22)23(17-21-2-4-27-17)7-10(15(9)24)16(25)26;/h2,4-5,7-8H,1,3,6,20H2,(H,25,26);1H.

What are the key properties of 7-(3-aminopyrrolidin-1-yl)-6,8-difluoro-4-oxo-1-(1,3-thiazol-2-yl)quinoline-3-carboxylic acid;hydrochloride?

7-(3-aminopyrrolidin-1-yl)-6,8-difluoro-4-oxo-1-(1,3-thiazol-2-yl)quinoline-3-carboxylic acid;hydrochloride has a molecular weight of 428.85 g/mol, XLogP of 2.38, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(3-aminopyrrolidin-1-yl)-6,8-difluoro-4-oxo-1-(1,3-thiazol-2-yl)quinoline-3-carboxylic acid;hydrochloride is sourced from PubChem (CID 45262517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).