[6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-7-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]-8-methoxy-4-oxoquinolin-3-yl] hydrogen carbonate

C22H27F2N3O7 — CID 69383683

About [6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-7-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]-8-methoxy-4-oxoquinolin-3-yl] hydrogen carbonate

[6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-7-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]-8-methoxy-4-oxoquinolin-3-yl] hydrogen carbonate (PubChem CID 69383683) has the molecular formula C22H27F2N3O7 and a molecular weight of 483.47 g/mol. Its IUPAC name is [6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-7-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]-8-methoxy-4-oxoquinolin-3-yl] hydrogen carbonate.

Molecular Properties

• Compound Name: [6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-7-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]-8-methoxy-4-oxoquinolin-3-yl] hydrogen carbonate
• PubChem CID: 69383683
• Molecular Formula: C22H27F2N3O7
• Molecular Weight: 483.47 g/mol
• Exact Mass: 483.18
• IUPAC Name: [6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-7-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]-8-methoxy-4-oxoquinolin-3-yl] hydrogen carbonate
• SMILES: COc1c(N2CCN(CCOCCO)CC2)c(F)cc2c(=O)c(OC(=O)O)cn([C@@H]3C[C@@H]3F)c12
• InChI: InChI=1S/C22H27F2N3O7/c1-32-21-18-13(20(29)17(34-22(30)31)12-27(18)16-11-14(16)23)10-15(24)19(21)26-4-2-25(3-5-26)6-8-33-9-7-28/h10,12,14,16,28H,2-9,11H2,1H3,(H,30,31)/t14-,16+/m0/s1
• InChIKey: WYXVHIZUDCHBTK-GOEBONIOSA-N
• XLogP: 1.62
• TPSA: 113.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	483.47
LogP ≤ 5	1.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-7-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]-8-methoxy-4-oxoquinolin-3-yl] hydrogen carbonate?

The IUPAC name of [6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-7-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]-8-methoxy-4-oxoquinolin-3-yl] hydrogen carbonate (CID 69383683) is [6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-7-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]-8-methoxy-4-oxoquinolin-3-yl] hydrogen carbonate.

What is the SMILES notation for [6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-7-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]-8-methoxy-4-oxoquinolin-3-yl] hydrogen carbonate?

The canonical SMILES for [6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-7-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]-8-methoxy-4-oxoquinolin-3-yl] hydrogen carbonate is COc1c(N2CCN(CCOCCO)CC2)c(F)cc2c(=O)c(OC(=O)O)cn([C@@H]3C[C@@H]3F)c12.

What is the InChIKey of [6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-7-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]-8-methoxy-4-oxoquinolin-3-yl] hydrogen carbonate?

The InChIKey is WYXVHIZUDCHBTK-GOEBONIOSA-N. The full InChI is InChI=1S/C22H27F2N3O7/c1-32-21-18-13(20(29)17(34-22(30)31)12-27(18)16-11-14(16)23)10-15(24)19(21)26-4-2-25(3-5-26)6-8-33-9-7-28/h10,12,14,16,28H,2-9,11H2,1H3,(H,30,31)/t14-,16+/m0/s1.

What are the key properties of [6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-7-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]-8-methoxy-4-oxoquinolin-3-yl] hydrogen carbonate?

[6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-7-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]-8-methoxy-4-oxoquinolin-3-yl] hydrogen carbonate has a molecular weight of 483.47 g/mol, XLogP of 1.62, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [6-fluoro-1-[(1R,2S)-2-fluorocyclopropyl]-7-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]-8-methoxy-4-oxoquinolin-3-yl] hydrogen carbonate is sourced from PubChem (CID 69383683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).