[1-cyclopropyl-6,8-difluoro-7-[3-methyl-4-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]piperazin-1-yl]-4-oxoquinolin-3-yl] hydrogen carbonate

C23H23F2N3O7 — CID 70382754

About [1-cyclopropyl-6,8-difluoro-7-[3-methyl-4-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]piperazin-1-yl]-4-oxoquinolin-3-yl] hydrogen carbonate

[1-cyclopropyl-6,8-difluoro-7-[3-methyl-4-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]piperazin-1-yl]-4-oxoquinolin-3-yl] hydrogen carbonate (PubChem CID 70382754) has the molecular formula C23H23F2N3O7 and a molecular weight of 491.45 g/mol. Its IUPAC name is [1-cyclopropyl-6,8-difluoro-7-[3-methyl-4-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]piperazin-1-yl]-4-oxoquinolin-3-yl] hydrogen carbonate.

Molecular Properties

• Compound Name: [1-cyclopropyl-6,8-difluoro-7-[3-methyl-4-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]piperazin-1-yl]-4-oxoquinolin-3-yl] hydrogen carbonate
• PubChem CID: 70382754
• Molecular Formula: C23H23F2N3O7
• Molecular Weight: 491.45 g/mol
• Exact Mass: 491.15
• IUPAC Name: [1-cyclopropyl-6,8-difluoro-7-[3-methyl-4-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]piperazin-1-yl]-4-oxoquinolin-3-yl] hydrogen carbonate
• SMILES: Cc1oc(=O)oc1CN1CCN(c2c(F)cc3c(=O)c(OC(=O)O)cn(C4CC4)c3c2F)CC1C
• InChI: InChI=1S/C23H23F2N3O7/c1-11-8-27(6-5-26(11)9-16-12(2)33-23(32)35-16)20-15(24)7-14-19(18(20)25)28(13-3-4-13)10-17(21(14)29)34-22(30)31/h7,10-11,13H,3-6,8-9H2,1-2H3,(H,30,31)
• InChIKey: QKKMIDDZRMSLOZ-UHFFFAOYSA-N
• XLogP: 3.24
• TPSA: 118.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	491.45
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [1-cyclopropyl-6,8-difluoro-7-[3-methyl-4-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]piperazin-1-yl]-4-oxoquinolin-3-yl] hydrogen carbonate?

The IUPAC name of [1-cyclopropyl-6,8-difluoro-7-[3-methyl-4-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]piperazin-1-yl]-4-oxoquinolin-3-yl] hydrogen carbonate (CID 70382754) is [1-cyclopropyl-6,8-difluoro-7-[3-methyl-4-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]piperazin-1-yl]-4-oxoquinolin-3-yl] hydrogen carbonate.

What is the SMILES notation for [1-cyclopropyl-6,8-difluoro-7-[3-methyl-4-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]piperazin-1-yl]-4-oxoquinolin-3-yl] hydrogen carbonate?

The canonical SMILES for [1-cyclopropyl-6,8-difluoro-7-[3-methyl-4-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]piperazin-1-yl]-4-oxoquinolin-3-yl] hydrogen carbonate is Cc1oc(=O)oc1CN1CCN(c2c(F)cc3c(=O)c(OC(=O)O)cn(C4CC4)c3c2F)CC1C.

What is the InChIKey of [1-cyclopropyl-6,8-difluoro-7-[3-methyl-4-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]piperazin-1-yl]-4-oxoquinolin-3-yl] hydrogen carbonate?

The InChIKey is QKKMIDDZRMSLOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F2N3O7/c1-11-8-27(6-5-26(11)9-16-12(2)33-23(32)35-16)20-15(24)7-14-19(18(20)25)28(13-3-4-13)10-17(21(14)29)34-22(30)31/h7,10-11,13H,3-6,8-9H2,1-2H3,(H,30,31).

What are the key properties of [1-cyclopropyl-6,8-difluoro-7-[3-methyl-4-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]piperazin-1-yl]-4-oxoquinolin-3-yl] hydrogen carbonate?

[1-cyclopropyl-6,8-difluoro-7-[3-methyl-4-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]piperazin-1-yl]-4-oxoquinolin-3-yl] hydrogen carbonate has a molecular weight of 491.45 g/mol, XLogP of 3.24, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [1-cyclopropyl-6,8-difluoro-7-[3-methyl-4-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]piperazin-1-yl]-4-oxoquinolin-3-yl] hydrogen carbonate is sourced from PubChem (CID 70382754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).