methyl 4-(3-bromo-4-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-1,6-naphthyridine-3-carboxylate

C17H16BrFN2O3 — CID 57434321

IUPACmethyl 4-(3-bromo-4-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-1,6-naphthyridine-3-carboxylate
SMILESCOC(=O)C1=C(C)NC2=C(C(=O)NCC2)C1c1ccc(F)c(Br)c1
InChIInChI=1S/C17H16BrFN2O3/c1-8-13(17(23)24-2)14(9-3-4-11(19)10(18)7-9)15-12(21-8)5-6-20-16(15)22/h3-4,7,14,21H,5-6H2,1-2H3,(H,20,22)
InChIKeySIVFJOUVBWWRKA-UHFFFAOYSA-N
MW395.23 g/mol
LogP2.50
Rot. Bonds2

About methyl 4-(3-bromo-4-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-1,6-naphthyridine-3-carboxylate

methyl 4-(3-bromo-4-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-1,6-naphthyridine-3-carboxylate (PubChem CID 57434321) has the molecular formula C17H16BrFN2O3 and a molecular weight of 395.23 g/mol. Its IUPAC name is methyl 4-(3-bromo-4-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-1,6-naphthyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-(3-bromo-4-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-1,6-naphthyridine-3-carboxylate
PubChem CID57434321
Molecular FormulaC17H16BrFN2O3
Molecular Weight395.23 g/mol
Exact Mass394.03
IUPAC Namemethyl 4-(3-bromo-4-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-1,6-naphthyridine-3-carboxylate
SMILESCOC(=O)C1=C(C)NC2=C(C(=O)NCC2)C1c1ccc(F)c(Br)c1
InChIInChI=1S/C17H16BrFN2O3/c1-8-13(17(23)24-2)14(9-3-4-11(19)10(18)7-9)15-12(21-8)5-6-20-16(15)22/h3-4,7,14,21H,5-6H2,1-2H3,(H,20,22)
InChIKeySIVFJOUVBWWRKA-UHFFFAOYSA-N
XLogP2.50
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.23
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(3-bromo-4-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-1,6-naphthyridine-3-carboxylate?
The IUPAC name of methyl 4-(3-bromo-4-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-1,6-naphthyridine-3-carboxylate (CID 57434321) is methyl 4-(3-bromo-4-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-1,6-naphthyridine-3-carboxylate.
What is the SMILES notation for methyl 4-(3-bromo-4-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-1,6-naphthyridine-3-carboxylate?
The canonical SMILES for methyl 4-(3-bromo-4-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-1,6-naphthyridine-3-carboxylate is COC(=O)C1=C(C)NC2=C(C(=O)NCC2)C1c1ccc(F)c(Br)c1.
What is the InChIKey of methyl 4-(3-bromo-4-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-1,6-naphthyridine-3-carboxylate?
The InChIKey is SIVFJOUVBWWRKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrFN2O3/c1-8-13(17(23)24-2)14(9-3-4-11(19)10(18)7-9)15-12(21-8)5-6-20-16(15)22/h3-4,7,14,21H,5-6H2,1-2H3,(H,20,22).
What are the key properties of methyl 4-(3-bromo-4-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-1,6-naphthyridine-3-carboxylate?
methyl 4-(3-bromo-4-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-1,6-naphthyridine-3-carboxylate has a molecular weight of 395.23 g/mol, XLogP of 2.50, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3-bromo-4-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-1,6-naphthyridine-3-carboxylate is sourced from PubChem (CID 57434321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).