methyl 5-(acetyloxymethyl)-7-bromo-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylate

C17H15BrFNO5 — CID 11795925

IUPACmethyl 5-(acetyloxymethyl)-7-bromo-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylate
SMILESCOC(=O)c1cn(C2CC2)c2cc(Br)c(F)c(COC(C)=O)c2c1=O
InChIInChI=1S/C17H15BrFNO5/c1-8(21)25-7-11-14-13(5-12(18)15(11)19)20(9-3-4-9)6-10(16(14)22)17(23)24-2/h5-6,9H,3-4,7H2,1-2H3
InChIKeyROXAZGLFYFEUCF-UHFFFAOYSA-N
MW412.21 g/mol
LogP3.09
Rot. Bonds4

About methyl 5-(acetyloxymethyl)-7-bromo-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylate

methyl 5-(acetyloxymethyl)-7-bromo-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylate (PubChem CID 11795925) has the molecular formula C17H15BrFNO5 and a molecular weight of 412.21 g/mol. Its IUPAC name is methyl 5-(acetyloxymethyl)-7-bromo-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-(acetyloxymethyl)-7-bromo-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylate
PubChem CID11795925
Molecular FormulaC17H15BrFNO5
Molecular Weight412.21 g/mol
Exact Mass411.01
IUPAC Namemethyl 5-(acetyloxymethyl)-7-bromo-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylate
SMILESCOC(=O)c1cn(C2CC2)c2cc(Br)c(F)c(COC(C)=O)c2c1=O
InChIInChI=1S/C17H15BrFNO5/c1-8(21)25-7-11-14-13(5-12(18)15(11)19)20(9-3-4-9)6-10(16(14)22)17(23)24-2/h5-6,9H,3-4,7H2,1-2H3
InChIKeyROXAZGLFYFEUCF-UHFFFAOYSA-N
XLogP3.09
TPSA74.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.21
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 5-(acetyloxymethyl)-7-bromo-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylate?
The IUPAC name of methyl 5-(acetyloxymethyl)-7-bromo-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylate (CID 11795925) is methyl 5-(acetyloxymethyl)-7-bromo-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylate.
What is the SMILES notation for methyl 5-(acetyloxymethyl)-7-bromo-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylate?
The canonical SMILES for methyl 5-(acetyloxymethyl)-7-bromo-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylate is COC(=O)c1cn(C2CC2)c2cc(Br)c(F)c(COC(C)=O)c2c1=O.
What is the InChIKey of methyl 5-(acetyloxymethyl)-7-bromo-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylate?
The InChIKey is ROXAZGLFYFEUCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrFNO5/c1-8(21)25-7-11-14-13(5-12(18)15(11)19)20(9-3-4-9)6-10(16(14)22)17(23)24-2/h5-6,9H,3-4,7H2,1-2H3.
What are the key properties of methyl 5-(acetyloxymethyl)-7-bromo-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylate?
methyl 5-(acetyloxymethyl)-7-bromo-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylate has a molecular weight of 412.21 g/mol, XLogP of 3.09, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(acetyloxymethyl)-7-bromo-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylate is sourced from PubChem (CID 11795925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).