dipotassium;bis(ethyl 2-[[3-[1-(2-cyclopropylethyl)-6-fluoro-4-hydroxy-2-oxoquinolin-3-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]oxy]-2-methylpropanoate);carbonate

C55H56F2K2N6O17S2 — CID 173221800

IUPACdipotassium;bis(ethyl 2-[[3-[1-(2-cyclopropylethyl)-6-fluoro-4-hydroxy-2-oxoquinolin-3-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]oxy]-2-methylpropanoate);carbonate
SMILESCCOC(=O)C(C)(C)Oc1ccc2c(c1)S(=O)(=O)N=C(c1c(O)c3cc(F)ccc3n(CCC3CC3)c1=O)N2.CCOC(=O)C(C)(C)Oc1ccc2c(c1)S(=O)(=O)N=C(c1c(O)c3cc(F)ccc3n(CCC3CC3)c1=O)N2.O=C([O-])[O-].[K+].[K+]
InChIInChI=1S/2C27H28FN3O7S.CH2O3.2K/c2*1-4-37-26(34)27(2,3)38-17-8-9-19-21(14-17)39(35,36)30-24(29-19)22-23(32)18-13-16(28)7-10-20(18)31(25(22)33)12-11-15-5-6-15;2-1(3)4;;/h2*7-10,13-15,32H,4-6,11-12H2,1-3H3,(H,29,30);(H2,2,3,4);;/q;;;2*+1/p-2
InChIKeyZZOOSHXLIDGQEG-UHFFFAOYSA-L
MW1253.40 g/mol
LogP-0.58
Rot. Bonds16

About dipotassium;bis(ethyl 2-[[3-[1-(2-cyclopropylethyl)-6-fluoro-4-hydroxy-2-oxoquinolin-3-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]oxy]-2-methylpropanoate);carbonate

dipotassium;bis(ethyl 2-[[3-[1-(2-cyclopropylethyl)-6-fluoro-4-hydroxy-2-oxoquinolin-3-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]oxy]-2-methylpropanoate);carbonate (PubChem CID 173221800) has the molecular formula C55H56F2K2N6O17S2 and a molecular weight of 1253.40 g/mol. Its IUPAC name is dipotassium;bis(ethyl 2-[[3-[1-(2-cyclopropylethyl)-6-fluoro-4-hydroxy-2-oxoquinolin-3-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]oxy]-2-methylpropanoate);carbonate.

Molecular Properties

Compound Namedipotassium;bis(ethyl 2-[[3-[1-(2-cyclopropylethyl)-6-fluoro-4-hydroxy-2-oxoquinolin-3-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]oxy]-2-methylpropanoate);carbonate
PubChem CID173221800
Molecular FormulaC55H56F2K2N6O17S2
Molecular Weight1253.40 g/mol
Exact Mass1252.24
IUPAC Namedipotassium;bis(ethyl 2-[[3-[1-(2-cyclopropylethyl)-6-fluoro-4-hydroxy-2-oxoquinolin-3-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]oxy]-2-methylpropanoate);carbonate
SMILESCCOC(=O)C(C)(C)Oc1ccc2c(c1)S(=O)(=O)N=C(c1c(O)c3cc(F)ccc3n(CCC3CC3)c1=O)N2.CCOC(=O)C(C)(C)Oc1ccc2c(c1)S(=O)(=O)N=C(c1c(O)c3cc(F)ccc3n(CCC3CC3)c1=O)N2.O=C([O-])[O-].[K+].[K+]
InChIInChI=1S/2C27H28FN3O7S.CH2O3.2K/c2*1-4-37-26(34)27(2,3)38-17-8-9-19-21(14-17)39(35,36)30-24(29-19)22-23(32)18-13-16(28)7-10-20(18)31(25(22)33)12-11-15-5-6-15;2-1(3)4;;/h2*7-10,13-15,32H,4-6,11-12H2,1-3H3,(H,29,30);(H2,2,3,4);;/q;;;2*+1/p-2
InChIKeyZZOOSHXLIDGQEG-UHFFFAOYSA-L
XLogP-0.58
TPSA335.77 Ų
H-Bond Donors4
H-Bond Acceptors21
Rotatable Bonds16
Heavy Atoms84
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001253.40
LogP ≤ 5-0.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1021

Analyze dipotassium;bis(ethyl 2-[[3-[1-(2-cyclopropylethyl)-6-fluoro-4-hydroxy-2-oxoquinolin-3-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]oxy]-2-methylpropanoate);carbonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of dipotassium;bis(ethyl 2-[[3-[1-(2-cyclopropylethyl)-6-fluoro-4-hydroxy-2-oxoquinolin-3-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]oxy]-2-methylpropanoate);carbonate?
The IUPAC name of dipotassium;bis(ethyl 2-[[3-[1-(2-cyclopropylethyl)-6-fluoro-4-hydroxy-2-oxoquinolin-3-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]oxy]-2-methylpropanoate);carbonate (CID 173221800) is dipotassium;bis(ethyl 2-[[3-[1-(2-cyclopropylethyl)-6-fluoro-4-hydroxy-2-oxoquinolin-3-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]oxy]-2-methylpropanoate);carbonate.
What is the SMILES notation for dipotassium;bis(ethyl 2-[[3-[1-(2-cyclopropylethyl)-6-fluoro-4-hydroxy-2-oxoquinolin-3-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]oxy]-2-methylpropanoate);carbonate?
The canonical SMILES for dipotassium;bis(ethyl 2-[[3-[1-(2-cyclopropylethyl)-6-fluoro-4-hydroxy-2-oxoquinolin-3-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]oxy]-2-methylpropanoate);carbonate is CCOC(=O)C(C)(C)Oc1ccc2c(c1)S(=O)(=O)N=C(c1c(O)c3cc(F)ccc3n(CCC3CC3)c1=O)N2.CCOC(=O)C(C)(C)Oc1ccc2c(c1)S(=O)(=O)N=C(c1c(O)c3cc(F)ccc3n(CCC3CC3)c1=O)N2.O=C([O-])[O-].[K+].[K+].
What is the InChIKey of dipotassium;bis(ethyl 2-[[3-[1-(2-cyclopropylethyl)-6-fluoro-4-hydroxy-2-oxoquinolin-3-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]oxy]-2-methylpropanoate);carbonate?
The InChIKey is ZZOOSHXLIDGQEG-UHFFFAOYSA-L. The full InChI is InChI=1S/2C27H28FN3O7S.CH2O3.2K/c2*1-4-37-26(34)27(2,3)38-17-8-9-19-21(14-17)39(35,36)30-24(29-19)22-23(32)18-13-16(28)7-10-20(18)31(25(22)33)12-11-15-5-6-15;2-1(3)4;;/h2*7-10,13-15,32H,4-6,11-12H2,1-3H3,(H,29,30);(H2,2,3,4);;/q;;;2*+1/p-2.
What are the key properties of dipotassium;bis(ethyl 2-[[3-[1-(2-cyclopropylethyl)-6-fluoro-4-hydroxy-2-oxoquinolin-3-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]oxy]-2-methylpropanoate);carbonate?
dipotassium;bis(ethyl 2-[[3-[1-(2-cyclopropylethyl)-6-fluoro-4-hydroxy-2-oxoquinolin-3-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]oxy]-2-methylpropanoate);carbonate has a molecular weight of 1253.40 g/mol, XLogP of -0.58, 16 rotatable bonds, 4 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for dipotassium;bis(ethyl 2-[[3-[1-(2-cyclopropylethyl)-6-fluoro-4-hydroxy-2-oxoquinolin-3-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]oxy]-2-methylpropanoate);carbonate is sourced from PubChem (CID 173221800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).