ethyl 1-(3-amino-4-methoxy-4-oxobutyl)-7-methyl-4-oxo-1,8-naphthyridine-3-carboxylate;2,2,2-trifluoroacetic acid

C19H22F3N3O7 — CID 167895985

IUPACethyl 1-(3-amino-4-methoxy-4-oxobutyl)-7-methyl-4-oxo-1,8-naphthyridine-3-carboxylate;2,2,2-trifluoroacetic acid
SMILESCCOC(=O)c1cn(CCC(N)C(=O)OC)c2nc(C)ccc2c1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C17H21N3O5.C2HF3O2/c1-4-25-16(22)12-9-20(8-7-13(18)17(23)24-3)15-11(14(12)21)6-5-10(2)19-15;3-2(4,5)1(6)7/h5-6,9,13H,4,7-8,18H2,1-3H3;(H,6,7)
InChIKeyZLFOEYMLUHGWJM-UHFFFAOYSA-N
MW461.39 g/mol
LogP1.41
Rot. Bonds6

About ethyl 1-(3-amino-4-methoxy-4-oxobutyl)-7-methyl-4-oxo-1,8-naphthyridine-3-carboxylate;2,2,2-trifluoroacetic acid

ethyl 1-(3-amino-4-methoxy-4-oxobutyl)-7-methyl-4-oxo-1,8-naphthyridine-3-carboxylate;2,2,2-trifluoroacetic acid (PubChem CID 167895985) has the molecular formula C19H22F3N3O7 and a molecular weight of 461.39 g/mol. Its IUPAC name is ethyl 1-(3-amino-4-methoxy-4-oxobutyl)-7-methyl-4-oxo-1,8-naphthyridine-3-carboxylate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Nameethyl 1-(3-amino-4-methoxy-4-oxobutyl)-7-methyl-4-oxo-1,8-naphthyridine-3-carboxylate;2,2,2-trifluoroacetic acid
PubChem CID167895985
Molecular FormulaC19H22F3N3O7
Molecular Weight461.39 g/mol
Exact Mass461.14
IUPAC Nameethyl 1-(3-amino-4-methoxy-4-oxobutyl)-7-methyl-4-oxo-1,8-naphthyridine-3-carboxylate;2,2,2-trifluoroacetic acid
SMILESCCOC(=O)c1cn(CCC(N)C(=O)OC)c2nc(C)ccc2c1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C17H21N3O5.C2HF3O2/c1-4-25-16(22)12-9-20(8-7-13(18)17(23)24-3)15-11(14(12)21)6-5-10(2)19-15;3-2(4,5)1(6)7/h5-6,9,13H,4,7-8,18H2,1-3H3;(H,6,7)
InChIKeyZLFOEYMLUHGWJM-UHFFFAOYSA-N
XLogP1.41
TPSA150.81 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.39
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(3-amino-4-methoxy-4-oxobutyl)-7-methyl-4-oxo-1,8-naphthyridine-3-carboxylate;2,2,2-trifluoroacetic acid?
The IUPAC name of ethyl 1-(3-amino-4-methoxy-4-oxobutyl)-7-methyl-4-oxo-1,8-naphthyridine-3-carboxylate;2,2,2-trifluoroacetic acid (CID 167895985) is ethyl 1-(3-amino-4-methoxy-4-oxobutyl)-7-methyl-4-oxo-1,8-naphthyridine-3-carboxylate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for ethyl 1-(3-amino-4-methoxy-4-oxobutyl)-7-methyl-4-oxo-1,8-naphthyridine-3-carboxylate;2,2,2-trifluoroacetic acid?
The canonical SMILES for ethyl 1-(3-amino-4-methoxy-4-oxobutyl)-7-methyl-4-oxo-1,8-naphthyridine-3-carboxylate;2,2,2-trifluoroacetic acid is CCOC(=O)c1cn(CCC(N)C(=O)OC)c2nc(C)ccc2c1=O.O=C(O)C(F)(F)F.
What is the InChIKey of ethyl 1-(3-amino-4-methoxy-4-oxobutyl)-7-methyl-4-oxo-1,8-naphthyridine-3-carboxylate;2,2,2-trifluoroacetic acid?
The InChIKey is ZLFOEYMLUHGWJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O5.C2HF3O2/c1-4-25-16(22)12-9-20(8-7-13(18)17(23)24-3)15-11(14(12)21)6-5-10(2)19-15;3-2(4,5)1(6)7/h5-6,9,13H,4,7-8,18H2,1-3H3;(H,6,7).
What are the key properties of ethyl 1-(3-amino-4-methoxy-4-oxobutyl)-7-methyl-4-oxo-1,8-naphthyridine-3-carboxylate;2,2,2-trifluoroacetic acid?
ethyl 1-(3-amino-4-methoxy-4-oxobutyl)-7-methyl-4-oxo-1,8-naphthyridine-3-carboxylate;2,2,2-trifluoroacetic acid has a molecular weight of 461.39 g/mol, XLogP of 1.41, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(3-amino-4-methoxy-4-oxobutyl)-7-methyl-4-oxo-1,8-naphthyridine-3-carboxylate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 167895985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).