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

C21H22FN3O6 — CID 3069791

IUPAC1-ethyl-6-fluoro-7-[4-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
SMILESCCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(Cc4oc(=O)oc4C)CC3)cc21
InChIInChI=1S/C21H22FN3O6/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)
InChIKeyPLARREUCIWJWCL-UHFFFAOYSA-N
MW431.42 g/mol
LogP2.04
Rot. Bonds5

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

1-ethyl-6-fluoro-7-[4-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid (PubChem CID 3069791) has the molecular formula C21H22FN3O6 and a molecular weight of 431.42 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.

Molecular Properties

Compound Name1-ethyl-6-fluoro-7-[4-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
PubChem CID3069791
Molecular FormulaC21H22FN3O6
Molecular Weight431.42 g/mol
Exact Mass431.15
IUPAC Name1-ethyl-6-fluoro-7-[4-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
SMILESCCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(Cc4oc(=O)oc4C)CC3)cc21
InChIInChI=1S/C21H22FN3O6/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)
InChIKeyPLARREUCIWJWCL-UHFFFAOYSA-N
XLogP2.04
TPSA109.13 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.42
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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?
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 (CID 3069791) 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.
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?
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 is CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(Cc4oc(=O)oc4C)CC3)cc21.
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?
The InChIKey is PLARREUCIWJWCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3O6/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).
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?
1-ethyl-6-fluoro-7-[4-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid has a molecular weight of 431.42 g/mol, XLogP of 2.04, 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 is sourced from PubChem (CID 3069791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).