methyl 7-fluoro-6-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-1-oxo-2H-isoquinoline-4-carboxylate

C17H19FN2O5 — CID 178029281

IUPACmethyl 7-fluoro-6-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-1-oxo-2H-isoquinoline-4-carboxylate
SMILESCOC(=O)c1c[nH]c(=O)c2cc(F)c(NCC(=O)OC(C)(C)C)cc12
InChIInChI=1S/C17H19FN2O5/c1-17(2,3)25-14(21)8-19-13-6-9-10(5-12(13)18)15(22)20-7-11(9)16(23)24-4/h5-7,19H,8H2,1-4H3,(H,20,22)
InChIKeyLIZVGQBMKKMEDS-UHFFFAOYSA-N
MW350.35 g/mol
LogP2.21
Rot. Bonds4

About methyl 7-fluoro-6-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-1-oxo-2H-isoquinoline-4-carboxylate

methyl 7-fluoro-6-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-1-oxo-2H-isoquinoline-4-carboxylate (PubChem CID 178029281) has the molecular formula C17H19FN2O5 and a molecular weight of 350.35 g/mol. Its IUPAC name is methyl 7-fluoro-6-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-1-oxo-2H-isoquinoline-4-carboxylate.

Molecular Properties

Compound Namemethyl 7-fluoro-6-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-1-oxo-2H-isoquinoline-4-carboxylate
PubChem CID178029281
Molecular FormulaC17H19FN2O5
Molecular Weight350.35 g/mol
Exact Mass350.13
IUPAC Namemethyl 7-fluoro-6-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-1-oxo-2H-isoquinoline-4-carboxylate
SMILESCOC(=O)c1c[nH]c(=O)c2cc(F)c(NCC(=O)OC(C)(C)C)cc12
InChIInChI=1S/C17H19FN2O5/c1-17(2,3)25-14(21)8-19-13-6-9-10(5-12(13)18)15(22)20-7-11(9)16(23)24-4/h5-7,19H,8H2,1-4H3,(H,20,22)
InChIKeyLIZVGQBMKKMEDS-UHFFFAOYSA-N
XLogP2.21
TPSA97.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.35
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 7-fluoro-6-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-1-oxo-2H-isoquinoline-4-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 2-[(7-fluoro-1-oxo-2H-isoquinolin-6-yl)amino]acetate
CID 178029742
tert-butyl 2-[(4,5-dimethyl-1H-pyrrol-3-yl)amino]acetate
CID 174947121
tert-butyl 2-(2,3,5-trifluoroanilino)acetate
CID 55138442
methyl 5-[[2-(dimethylamino)-2-oxoethyl]amino]-2,4-difluorobenzoate
CID 78860654
methyl 2-fluoro-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]benzoate
CID 58128950
methyl 6-chloro-1-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]isoquinoline-3-carboxylate
CID 71283567
tert-butyl 2-(4-bromo-2,6-difluoroanilino)acetate
CID 65467828
methyl 5-fluoro-2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoyl]benzoate
CID 58542051
methyl 2,4-difluoro-5-[[2-(3-methylbutan-2-ylamino)-2-oxoethyl]amino]benzoate
CID 78862242
methyl 2-fluoro-4-[(5-fluoro-2-oxo-1H-pyridin-3-yl)methyl]-5-hydroxybenzoate
CID 118454612
3-O-tert-butyl 5-O-methyl 1H-indole-3,5-dicarboxylate
CID 141180105
ethane;methyl 5-fluoro-3-methyl-1H-indole-6-carboxylate
CID 145387851

Frequently Asked Questions

What is the IUPAC name of methyl 7-fluoro-6-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-1-oxo-2H-isoquinoline-4-carboxylate?
The IUPAC name of methyl 7-fluoro-6-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-1-oxo-2H-isoquinoline-4-carboxylate (CID 178029281) is methyl 7-fluoro-6-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-1-oxo-2H-isoquinoline-4-carboxylate.
What is the SMILES notation for methyl 7-fluoro-6-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-1-oxo-2H-isoquinoline-4-carboxylate?
The canonical SMILES for methyl 7-fluoro-6-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-1-oxo-2H-isoquinoline-4-carboxylate is COC(=O)c1c[nH]c(=O)c2cc(F)c(NCC(=O)OC(C)(C)C)cc12.
What is the InChIKey of methyl 7-fluoro-6-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-1-oxo-2H-isoquinoline-4-carboxylate?
The InChIKey is LIZVGQBMKKMEDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19FN2O5/c1-17(2,3)25-14(21)8-19-13-6-9-10(5-12(13)18)15(22)20-7-11(9)16(23)24-4/h5-7,19H,8H2,1-4H3,(H,20,22).
What are the key properties of methyl 7-fluoro-6-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-1-oxo-2H-isoquinoline-4-carboxylate?
methyl 7-fluoro-6-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-1-oxo-2H-isoquinoline-4-carboxylate has a molecular weight of 350.35 g/mol, XLogP of 2.21, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-fluoro-6-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-1-oxo-2H-isoquinoline-4-carboxylate is sourced from PubChem (CID 178029281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).