1-(6-amino-3,5-difluoro-2-pyridinyl)-8-chloro-6-fluoro-7-(3-hydroxyazetidin-1-yl)-4-oxoquinoline-2-carboxylic acid;trihydrate

C18H18ClF3N4O7 — CID 66687369

About 1-(6-amino-3,5-difluoro-2-pyridinyl)-8-chloro-6-fluoro-7-(3-hydroxyazetidin-1-yl)-4-oxoquinoline-2-carboxylic acid;trihydrate

1-(6-amino-3,5-difluoro-2-pyridinyl)-8-chloro-6-fluoro-7-(3-hydroxyazetidin-1-yl)-4-oxoquinoline-2-carboxylic acid;trihydrate (PubChem CID 66687369) has the molecular formula C18H18ClF3N4O7 and a molecular weight of 494.81 g/mol. Its IUPAC name is 1-(6-amino-3,5-difluoro-2-pyridinyl)-8-chloro-6-fluoro-7-(3-hydroxyazetidin-1-yl)-4-oxoquinoline-2-carboxylic acid;trihydrate.

Molecular Properties

• Compound Name: 1-(6-amino-3,5-difluoro-2-pyridinyl)-8-chloro-6-fluoro-7-(3-hydroxyazetidin-1-yl)-4-oxoquinoline-2-carboxylic acid;trihydrate
• PubChem CID: 66687369
• Molecular Formula: C18H18ClF3N4O7
• Molecular Weight: 494.81 g/mol
• Exact Mass: 494.08
• IUPAC Name: 1-(6-amino-3,5-difluoro-2-pyridinyl)-8-chloro-6-fluoro-7-(3-hydroxyazetidin-1-yl)-4-oxoquinoline-2-carboxylic acid;trihydrate
• SMILES: Nc1nc(-n2c(C(=O)O)cc(=O)c3cc(F)c(N4CC(O)C4)c(Cl)c32)c(F)cc1F.O.O.O
• InChI: InChI=1S/C18H12ClF3N4O4.3H2O/c19-13-14-7(1-8(20)15(13)25-4-6(27)5-25)12(28)3-11(18(29)30)26(14)17-10(22)2-9(21)16(23)24-17;;;/h1-3,6,27H,4-5H2,(H2,23,24)(H,29,30);3*1H2
• InChIKey: AQKNJTWCKRNCGT-UHFFFAOYSA-N
• XLogP: -0.56
• TPSA: 216.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.81
LogP ≤ 5	-0.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-(6-amino-3,5-difluoro-2-pyridinyl)-8-chloro-6-fluoro-7-(3-hydroxyazetidin-1-yl)-4-oxoquinoline-2-carboxylic acid;trihydrate?

The IUPAC name of 1-(6-amino-3,5-difluoro-2-pyridinyl)-8-chloro-6-fluoro-7-(3-hydroxyazetidin-1-yl)-4-oxoquinoline-2-carboxylic acid;trihydrate (CID 66687369) is 1-(6-amino-3,5-difluoro-2-pyridinyl)-8-chloro-6-fluoro-7-(3-hydroxyazetidin-1-yl)-4-oxoquinoline-2-carboxylic acid;trihydrate.

What is the SMILES notation for 1-(6-amino-3,5-difluoro-2-pyridinyl)-8-chloro-6-fluoro-7-(3-hydroxyazetidin-1-yl)-4-oxoquinoline-2-carboxylic acid;trihydrate?

The canonical SMILES for 1-(6-amino-3,5-difluoro-2-pyridinyl)-8-chloro-6-fluoro-7-(3-hydroxyazetidin-1-yl)-4-oxoquinoline-2-carboxylic acid;trihydrate is Nc1nc(-n2c(C(=O)O)cc(=O)c3cc(F)c(N4CC(O)C4)c(Cl)c32)c(F)cc1F.O.O.O.

What is the InChIKey of 1-(6-amino-3,5-difluoro-2-pyridinyl)-8-chloro-6-fluoro-7-(3-hydroxyazetidin-1-yl)-4-oxoquinoline-2-carboxylic acid;trihydrate?

The InChIKey is AQKNJTWCKRNCGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClF3N4O4.3H2O/c19-13-14-7(1-8(20)15(13)25-4-6(27)5-25)12(28)3-11(18(29)30)26(14)17-10(22)2-9(21)16(23)24-17;;;/h1-3,6,27H,4-5H2,(H2,23,24)(H,29,30);3*1H2.

What are the key properties of 1-(6-amino-3,5-difluoro-2-pyridinyl)-8-chloro-6-fluoro-7-(3-hydroxyazetidin-1-yl)-4-oxoquinoline-2-carboxylic acid;trihydrate?

1-(6-amino-3,5-difluoro-2-pyridinyl)-8-chloro-6-fluoro-7-(3-hydroxyazetidin-1-yl)-4-oxoquinoline-2-carboxylic acid;trihydrate has a molecular weight of 494.81 g/mol, XLogP of -0.56, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(6-amino-3,5-difluoro-2-pyridinyl)-8-chloro-6-fluoro-7-(3-hydroxyazetidin-1-yl)-4-oxoquinoline-2-carboxylic acid;trihydrate is sourced from PubChem (CID 66687369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).