6-fluoro-1-methyl-7-[4-[(5-methyl-2-oxo-1,3-dioxolan-4-yl)methyl]piperazin-1-yl]-4-oxo-2a,3-dihydro-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid

C21H24FN3O6S — CID 175647545

IUPAC6-fluoro-1-methyl-7-[4-[(5-methyl-2-oxo-1,3-dioxolan-4-yl)methyl]piperazin-1-yl]-4-oxo-2a,3-dihydro-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid
SMILESCC1OC(=O)OC1CN1CCN(c2cc3c(cc2F)C(=O)C(C(=O)O)C2SC(C)N32)CC1
InChIInChI=1S/C21H24FN3O6S/c1-10-16(31-21(29)30-10)9-23-3-5-24(6-4-23)15-8-14-12(7-13(15)22)18(26)17(20(27)28)19-25(14)11(2)32-19/h7-8,10-11,16-17,19H,3-6,9H2,1-2H3,(H,27,28)
InChIKeyOQNITDTVAVGEBX-UHFFFAOYSA-N
MW465.50 g/mol
LogP1.99
Rot. Bonds4

About 6-fluoro-1-methyl-7-[4-[(5-methyl-2-oxo-1,3-dioxolan-4-yl)methyl]piperazin-1-yl]-4-oxo-2a,3-dihydro-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid

6-fluoro-1-methyl-7-[4-[(5-methyl-2-oxo-1,3-dioxolan-4-yl)methyl]piperazin-1-yl]-4-oxo-2a,3-dihydro-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid (PubChem CID 175647545) has the molecular formula C21H24FN3O6S and a molecular weight of 465.50 g/mol. Its IUPAC name is 6-fluoro-1-methyl-7-[4-[(5-methyl-2-oxo-1,3-dioxolan-4-yl)methyl]piperazin-1-yl]-4-oxo-2a,3-dihydro-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid.

Molecular Properties

Compound Name6-fluoro-1-methyl-7-[4-[(5-methyl-2-oxo-1,3-dioxolan-4-yl)methyl]piperazin-1-yl]-4-oxo-2a,3-dihydro-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid
PubChem CID175647545
Molecular FormulaC21H24FN3O6S
Molecular Weight465.50 g/mol
Exact Mass465.14
IUPAC Name6-fluoro-1-methyl-7-[4-[(5-methyl-2-oxo-1,3-dioxolan-4-yl)methyl]piperazin-1-yl]-4-oxo-2a,3-dihydro-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid
SMILESCC1OC(=O)OC1CN1CCN(c2cc3c(cc2F)C(=O)C(C(=O)O)C2SC(C)N32)CC1
InChIInChI=1S/C21H24FN3O6S/c1-10-16(31-21(29)30-10)9-23-3-5-24(6-4-23)15-8-14-12(7-13(15)22)18(26)17(20(27)28)19-25(14)11(2)32-19/h7-8,10-11,16-17,19H,3-6,9H2,1-2H3,(H,27,28)
InChIKeyOQNITDTVAVGEBX-UHFFFAOYSA-N
XLogP1.99
TPSA99.62 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.50
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 6-fluoro-1-methyl-7-[4-[(5-methyl-2-oxo-1,3-dioxolan-4-yl)methyl]piperazin-1-yl]-4-oxo-2a,3-dihydro-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

4-[[4-(3-acetyl-6-fluoro-1-methyl-4-methylidene-1H-[1,3]thiazeto[3,2-a]quinolin-7-yl)piperazin-1-yl]methyl]-5-methyl-1,3-dioxol-2-one
CID 123613409
6-fluoro-2,4-dioxo-7-piperazin-1-yl-1H-quinoline-3-carboxylic acid
CID 71440472
6-(4-ethylpiperazin-1-yl)-5-fluoro-1H-indole-2,3-dione
CID 80747271
2-[1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperidin-4-yl]acetic acid
CID 171158226
tert-butyl 4-[[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]cyclohexyl]methyl]piperazine-1-carboxylate
CID 165137062
3-[5-fluoro-6-[4-[(4-hydroxy-1-bicyclo[2.2.2]octanyl)methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169310586
6-fluoro-1-methyl-4-oxo-7-(4-prop-2-enylpiperazin-1-yl)-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid
CID 10385666
3-[3-fluoro-4-[4-(piperidin-4-ylmethyl)piperazin-1-yl]phenyl]piperidine-2,6-dione;3,3,3-trifluoroprop-1-en-2-ol
CID 177364562
tert-butyl 4-[[4-[4-(2,6-dioxopiperidin-3-yl)-2-fluorophenyl]piperazin-1-yl]methyl]piperidine-1-carboxylate
CID 177363904
4-[4-(4-acetylpiperazin-1-yl)-3-fluorophenyl]piperidine-2,6-dione
CID 167463235
1-cyclopropyl-6-fluoro-7-(3-methylpiperazin-1-yl)-4-oxo-2,3-dihydroquinoline-3-carboxylic acid
CID 150948832
1-cyclopropyl-6-fluoro-4-oxo-7-(4-sulfopiperazin-1-yl)-2,3-dihydroquinoline-3-carboxylic acid
CID 45358938

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-1-methyl-7-[4-[(5-methyl-2-oxo-1,3-dioxolan-4-yl)methyl]piperazin-1-yl]-4-oxo-2a,3-dihydro-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid?
The IUPAC name of 6-fluoro-1-methyl-7-[4-[(5-methyl-2-oxo-1,3-dioxolan-4-yl)methyl]piperazin-1-yl]-4-oxo-2a,3-dihydro-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid (CID 175647545) is 6-fluoro-1-methyl-7-[4-[(5-methyl-2-oxo-1,3-dioxolan-4-yl)methyl]piperazin-1-yl]-4-oxo-2a,3-dihydro-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid.
What is the SMILES notation for 6-fluoro-1-methyl-7-[4-[(5-methyl-2-oxo-1,3-dioxolan-4-yl)methyl]piperazin-1-yl]-4-oxo-2a,3-dihydro-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid?
The canonical SMILES for 6-fluoro-1-methyl-7-[4-[(5-methyl-2-oxo-1,3-dioxolan-4-yl)methyl]piperazin-1-yl]-4-oxo-2a,3-dihydro-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid is CC1OC(=O)OC1CN1CCN(c2cc3c(cc2F)C(=O)C(C(=O)O)C2SC(C)N32)CC1.
What is the InChIKey of 6-fluoro-1-methyl-7-[4-[(5-methyl-2-oxo-1,3-dioxolan-4-yl)methyl]piperazin-1-yl]-4-oxo-2a,3-dihydro-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid?
The InChIKey is OQNITDTVAVGEBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN3O6S/c1-10-16(31-21(29)30-10)9-23-3-5-24(6-4-23)15-8-14-12(7-13(15)22)18(26)17(20(27)28)19-25(14)11(2)32-19/h7-8,10-11,16-17,19H,3-6,9H2,1-2H3,(H,27,28).
What are the key properties of 6-fluoro-1-methyl-7-[4-[(5-methyl-2-oxo-1,3-dioxolan-4-yl)methyl]piperazin-1-yl]-4-oxo-2a,3-dihydro-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid?
6-fluoro-1-methyl-7-[4-[(5-methyl-2-oxo-1,3-dioxolan-4-yl)methyl]piperazin-1-yl]-4-oxo-2a,3-dihydro-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid has a molecular weight of 465.50 g/mol, XLogP of 1.99, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-1-methyl-7-[4-[(5-methyl-2-oxo-1,3-dioxolan-4-yl)methyl]piperazin-1-yl]-4-oxo-2a,3-dihydro-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid is sourced from PubChem (CID 175647545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).