1-ethyl-6-fluoro-7-[4-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid;hydrochloride

C21H23ClFN3O6 — CID 70501639

About 1-ethyl-6-fluoro-7-[4-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid;hydrochloride

1-ethyl-6-fluoro-7-[4-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid;hydrochloride (PubChem CID 70501639) has the molecular formula C21H23ClFN3O6 and a molecular weight of 467.88 g/mol. Its IUPAC name is 1-ethyl-6-fluoro-7-[4-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid;hydrochloride.

Molecular Properties

• Compound Name: 1-ethyl-6-fluoro-7-[4-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid;hydrochloride
• PubChem CID: 70501639
• Molecular Formula: C21H23ClFN3O6
• Molecular Weight: 467.88 g/mol
• Exact Mass: 467.13
• IUPAC Name: 1-ethyl-6-fluoro-7-[4-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid;hydrochloride
• SMILES: CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(Cc4oc(=O)oc4C)CC3)cc21.Cl
• InChI: InChI=1S/C21H22FN3O6.ClH/c1-3-24-10-14(20(27)28)19(26)13-8-15(22)17(9-16(13)24)25-6-4-23(5-7-25)11-18-12(2)30-21(29)31-18;/h8-10H,3-7,11H2,1-2H3,(H,27,28);1H
• InChIKey: RLCBGHZMTZNGRD-UHFFFAOYSA-N
• XLogP: 2.46
• TPSA: 109.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	467.88
LogP ≤ 5	2.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-6-fluoro-7-[4-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid;hydrochloride?

The IUPAC name of 1-ethyl-6-fluoro-7-[4-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid;hydrochloride (CID 70501639) is 1-ethyl-6-fluoro-7-[4-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid;hydrochloride.

What is the SMILES notation for 1-ethyl-6-fluoro-7-[4-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid;hydrochloride?

The canonical SMILES for 1-ethyl-6-fluoro-7-[4-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid;hydrochloride is CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(Cc4oc(=O)oc4C)CC3)cc21.Cl.

What is the InChIKey of 1-ethyl-6-fluoro-7-[4-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid;hydrochloride?

The InChIKey is RLCBGHZMTZNGRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3O6.ClH/c1-3-24-10-14(20(27)28)19(26)13-8-15(22)17(9-16(13)24)25-6-4-23(5-7-25)11-18-12(2)30-21(29)31-18;/h8-10H,3-7,11H2,1-2H3,(H,27,28);1H.

What are the key properties of 1-ethyl-6-fluoro-7-[4-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid;hydrochloride?

1-ethyl-6-fluoro-7-[4-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid;hydrochloride has a molecular weight of 467.88 g/mol, XLogP of 2.46, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-6-fluoro-7-[4-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid;hydrochloride is sourced from PubChem (CID 70501639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).