methyl 4-amino-7-bromo-1-(4-fluorophenyl)-2-oxoquinoline-3-carboxylate

C17H12BrFN2O3 — CID 169207122

IUPACmethyl 4-amino-7-bromo-1-(4-fluorophenyl)-2-oxoquinoline-3-carboxylate
SMILESCOC(=O)c1c(N)c2ccc(Br)cc2n(-c2ccc(F)cc2)c1=O
InChIInChI=1S/C17H12BrFN2O3/c1-24-17(23)14-15(20)12-7-2-9(18)8-13(12)21(16(14)22)11-5-3-10(19)4-6-11/h2-8H,20H2,1H3
InChIKeyMWJGWPSGNTWYKC-UHFFFAOYSA-N
MW391.20 g/mol
LogP3.26
Rot. Bonds2

About methyl 4-amino-7-bromo-1-(4-fluorophenyl)-2-oxoquinoline-3-carboxylate

methyl 4-amino-7-bromo-1-(4-fluorophenyl)-2-oxoquinoline-3-carboxylate (PubChem CID 169207122) has the molecular formula C17H12BrFN2O3 and a molecular weight of 391.20 g/mol. Its IUPAC name is methyl 4-amino-7-bromo-1-(4-fluorophenyl)-2-oxoquinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-amino-7-bromo-1-(4-fluorophenyl)-2-oxoquinoline-3-carboxylate
PubChem CID169207122
Molecular FormulaC17H12BrFN2O3
Molecular Weight391.20 g/mol
Exact Mass390.00
IUPAC Namemethyl 4-amino-7-bromo-1-(4-fluorophenyl)-2-oxoquinoline-3-carboxylate
SMILESCOC(=O)c1c(N)c2ccc(Br)cc2n(-c2ccc(F)cc2)c1=O
InChIInChI=1S/C17H12BrFN2O3/c1-24-17(23)14-15(20)12-7-2-9(18)8-13(12)21(16(14)22)11-5-3-10(19)4-6-11/h2-8H,20H2,1H3
InChIKeyMWJGWPSGNTWYKC-UHFFFAOYSA-N
XLogP3.26
TPSA74.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.20
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-7-bromo-1-(4-fluorophenyl)-2-oxoquinoline-3-carboxylate?
The IUPAC name of methyl 4-amino-7-bromo-1-(4-fluorophenyl)-2-oxoquinoline-3-carboxylate (CID 169207122) is methyl 4-amino-7-bromo-1-(4-fluorophenyl)-2-oxoquinoline-3-carboxylate.
What is the SMILES notation for methyl 4-amino-7-bromo-1-(4-fluorophenyl)-2-oxoquinoline-3-carboxylate?
The canonical SMILES for methyl 4-amino-7-bromo-1-(4-fluorophenyl)-2-oxoquinoline-3-carboxylate is COC(=O)c1c(N)c2ccc(Br)cc2n(-c2ccc(F)cc2)c1=O.
What is the InChIKey of methyl 4-amino-7-bromo-1-(4-fluorophenyl)-2-oxoquinoline-3-carboxylate?
The InChIKey is MWJGWPSGNTWYKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12BrFN2O3/c1-24-17(23)14-15(20)12-7-2-9(18)8-13(12)21(16(14)22)11-5-3-10(19)4-6-11/h2-8H,20H2,1H3.
What are the key properties of methyl 4-amino-7-bromo-1-(4-fluorophenyl)-2-oxoquinoline-3-carboxylate?
methyl 4-amino-7-bromo-1-(4-fluorophenyl)-2-oxoquinoline-3-carboxylate has a molecular weight of 391.20 g/mol, XLogP of 3.26, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-7-bromo-1-(4-fluorophenyl)-2-oxoquinoline-3-carboxylate is sourced from PubChem (CID 169207122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).