[8-chloro-1-cyclopropyl-6-fluoro-7-[(3S)-3-hydroxypyrrolidin-1-yl]-4-oxoquinolin-3-yl] hydrogen carbonate

C17H16ClFN2O5 — CID 70354136

About [8-chloro-1-cyclopropyl-6-fluoro-7-[(3S)-3-hydroxypyrrolidin-1-yl]-4-oxoquinolin-3-yl] hydrogen carbonate

[8-chloro-1-cyclopropyl-6-fluoro-7-[(3S)-3-hydroxypyrrolidin-1-yl]-4-oxoquinolin-3-yl] hydrogen carbonate (PubChem CID 70354136) has the molecular formula C17H16ClFN2O5 and a molecular weight of 382.78 g/mol. Its IUPAC name is [8-chloro-1-cyclopropyl-6-fluoro-7-[(3S)-3-hydroxypyrrolidin-1-yl]-4-oxoquinolin-3-yl] hydrogen carbonate.

Molecular Properties

• Compound Name: [8-chloro-1-cyclopropyl-6-fluoro-7-[(3S)-3-hydroxypyrrolidin-1-yl]-4-oxoquinolin-3-yl] hydrogen carbonate
• PubChem CID: 70354136
• Molecular Formula: C17H16ClFN2O5
• Molecular Weight: 382.78 g/mol
• Exact Mass: 382.07
• IUPAC Name: [8-chloro-1-cyclopropyl-6-fluoro-7-[(3S)-3-hydroxypyrrolidin-1-yl]-4-oxoquinolin-3-yl] hydrogen carbonate
• SMILES: O=C(O)Oc1cn(C2CC2)c2c(Cl)c(N3CC[C@H](O)C3)c(F)cc2c1=O
• InChI: InChI=1S/C17H16ClFN2O5/c18-13-14-10(5-11(19)15(13)20-4-3-9(22)6-20)16(23)12(26-17(24)25)7-21(14)8-1-2-8/h5,7-9,22H,1-4,6H2,(H,24,25)/t9-/m0/s1
• InChIKey: HOKMFAKDVQVIMR-VIFPVBQESA-N
• XLogP: 2.76
• TPSA: 92.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	382.78
LogP ≤ 5	2.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [8-chloro-1-cyclopropyl-6-fluoro-7-[(3S)-3-hydroxypyrrolidin-1-yl]-4-oxoquinolin-3-yl] hydrogen carbonate?

The IUPAC name of [8-chloro-1-cyclopropyl-6-fluoro-7-[(3S)-3-hydroxypyrrolidin-1-yl]-4-oxoquinolin-3-yl] hydrogen carbonate (CID 70354136) is [8-chloro-1-cyclopropyl-6-fluoro-7-[(3S)-3-hydroxypyrrolidin-1-yl]-4-oxoquinolin-3-yl] hydrogen carbonate.

What is the SMILES notation for [8-chloro-1-cyclopropyl-6-fluoro-7-[(3S)-3-hydroxypyrrolidin-1-yl]-4-oxoquinolin-3-yl] hydrogen carbonate?

The canonical SMILES for [8-chloro-1-cyclopropyl-6-fluoro-7-[(3S)-3-hydroxypyrrolidin-1-yl]-4-oxoquinolin-3-yl] hydrogen carbonate is O=C(O)Oc1cn(C2CC2)c2c(Cl)c(N3CC[C@H](O)C3)c(F)cc2c1=O.

What is the InChIKey of [8-chloro-1-cyclopropyl-6-fluoro-7-[(3S)-3-hydroxypyrrolidin-1-yl]-4-oxoquinolin-3-yl] hydrogen carbonate?

The InChIKey is HOKMFAKDVQVIMR-VIFPVBQESA-N. The full InChI is InChI=1S/C17H16ClFN2O5/c18-13-14-10(5-11(19)15(13)20-4-3-9(22)6-20)16(23)12(26-17(24)25)7-21(14)8-1-2-8/h5,7-9,22H,1-4,6H2,(H,24,25)/t9-/m0/s1.

What are the key properties of [8-chloro-1-cyclopropyl-6-fluoro-7-[(3S)-3-hydroxypyrrolidin-1-yl]-4-oxoquinolin-3-yl] hydrogen carbonate?

[8-chloro-1-cyclopropyl-6-fluoro-7-[(3S)-3-hydroxypyrrolidin-1-yl]-4-oxoquinolin-3-yl] hydrogen carbonate has a molecular weight of 382.78 g/mol, XLogP of 2.76, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [8-chloro-1-cyclopropyl-6-fluoro-7-[(3S)-3-hydroxypyrrolidin-1-yl]-4-oxoquinolin-3-yl] hydrogen carbonate is sourced from PubChem (CID 70354136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).