methyl 4-[(3-bromophenyl)methylamino]-6-fluoro-2-oxo-1H-quinoline-3-carboxylate

C18H14BrFN2O3 — CID 53063033

IUPACmethyl 4-[(3-bromophenyl)methylamino]-6-fluoro-2-oxo-1H-quinoline-3-carboxylate
SMILESCOC(=O)c1c(NCc2cccc(Br)c2)c2cc(F)ccc2[nH]c1=O
InChIInChI=1S/C18H14BrFN2O3/c1-25-18(24)15-16(21-9-10-3-2-4-11(19)7-10)13-8-12(20)5-6-14(13)22-17(15)23/h2-8H,9H2,1H3,(H2,21,22,23)
InChIKeyLTWSMLOPYPAZCQ-UHFFFAOYSA-N
MW405.22 g/mol
LogP3.83
Rot. Bonds4

About methyl 4-[(3-bromophenyl)methylamino]-6-fluoro-2-oxo-1H-quinoline-3-carboxylate

methyl 4-[(3-bromophenyl)methylamino]-6-fluoro-2-oxo-1H-quinoline-3-carboxylate (PubChem CID 53063033) has the molecular formula C18H14BrFN2O3 and a molecular weight of 405.22 g/mol. Its IUPAC name is methyl 4-[(3-bromophenyl)methylamino]-6-fluoro-2-oxo-1H-quinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(3-bromophenyl)methylamino]-6-fluoro-2-oxo-1H-quinoline-3-carboxylate
PubChem CID53063033
Molecular FormulaC18H14BrFN2O3
Molecular Weight405.22 g/mol
Exact Mass404.02
IUPAC Namemethyl 4-[(3-bromophenyl)methylamino]-6-fluoro-2-oxo-1H-quinoline-3-carboxylate
SMILESCOC(=O)c1c(NCc2cccc(Br)c2)c2cc(F)ccc2[nH]c1=O
InChIInChI=1S/C18H14BrFN2O3/c1-25-18(24)15-16(21-9-10-3-2-4-11(19)7-10)13-8-12(20)5-6-14(13)22-17(15)23/h2-8H,9H2,1H3,(H2,21,22,23)
InChIKeyLTWSMLOPYPAZCQ-UHFFFAOYSA-N
XLogP3.83
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.22
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3-bromophenyl)methylamino]-6-fluoro-2-oxo-1H-quinoline-3-carboxylate?
The IUPAC name of methyl 4-[(3-bromophenyl)methylamino]-6-fluoro-2-oxo-1H-quinoline-3-carboxylate (CID 53063033) is methyl 4-[(3-bromophenyl)methylamino]-6-fluoro-2-oxo-1H-quinoline-3-carboxylate.
What is the SMILES notation for methyl 4-[(3-bromophenyl)methylamino]-6-fluoro-2-oxo-1H-quinoline-3-carboxylate?
The canonical SMILES for methyl 4-[(3-bromophenyl)methylamino]-6-fluoro-2-oxo-1H-quinoline-3-carboxylate is COC(=O)c1c(NCc2cccc(Br)c2)c2cc(F)ccc2[nH]c1=O.
What is the InChIKey of methyl 4-[(3-bromophenyl)methylamino]-6-fluoro-2-oxo-1H-quinoline-3-carboxylate?
The InChIKey is LTWSMLOPYPAZCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BrFN2O3/c1-25-18(24)15-16(21-9-10-3-2-4-11(19)7-10)13-8-12(20)5-6-14(13)22-17(15)23/h2-8H,9H2,1H3,(H2,21,22,23).
What are the key properties of methyl 4-[(3-bromophenyl)methylamino]-6-fluoro-2-oxo-1H-quinoline-3-carboxylate?
methyl 4-[(3-bromophenyl)methylamino]-6-fluoro-2-oxo-1H-quinoline-3-carboxylate has a molecular weight of 405.22 g/mol, XLogP of 3.83, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3-bromophenyl)methylamino]-6-fluoro-2-oxo-1H-quinoline-3-carboxylate is sourced from PubChem (CID 53063033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).