tert-butyl 8-fluoro-7-[(2-methoxy-2-oxoethyl)-(2,2,2-trifluoroacetyl)amino]-4-methylidene-6-phenylmethoxy-1,3-dihydroisoquinoline-2-carboxylate

C27H28F4N2O6 — CID 155103574

IUPACtert-butyl 8-fluoro-7-[(2-methoxy-2-oxoethyl)-(2,2,2-trifluoroacetyl)amino]-4-methylidene-6-phenylmethoxy-1,3-dihydroisoquinoline-2-carboxylate
SMILESC=C1CN(C(=O)OC(C)(C)C)Cc2c1cc(OCc1ccccc1)c(N(CC(=O)OC)C(=O)C(F)(F)F)c2F
InChIInChI=1S/C27H28F4N2O6/c1-16-12-32(25(36)39-26(2,3)4)13-19-18(16)11-20(38-15-17-9-7-6-8-10-17)23(22(19)28)33(14-21(34)37-5)24(35)27(29,30)31/h6-11H,1,12-15H2,2-5H3
InChIKeyIVGLMFIXOYAHFR-UHFFFAOYSA-N
MW552.52 g/mol
LogP5.24
Rot. Bonds6

About tert-butyl 8-fluoro-7-[(2-methoxy-2-oxoethyl)-(2,2,2-trifluoroacetyl)amino]-4-methylidene-6-phenylmethoxy-1,3-dihydroisoquinoline-2-carboxylate

tert-butyl 8-fluoro-7-[(2-methoxy-2-oxoethyl)-(2,2,2-trifluoroacetyl)amino]-4-methylidene-6-phenylmethoxy-1,3-dihydroisoquinoline-2-carboxylate (PubChem CID 155103574) has the molecular formula C27H28F4N2O6 and a molecular weight of 552.52 g/mol. Its IUPAC name is tert-butyl 8-fluoro-7-[(2-methoxy-2-oxoethyl)-(2,2,2-trifluoroacetyl)amino]-4-methylidene-6-phenylmethoxy-1,3-dihydroisoquinoline-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 8-fluoro-7-[(2-methoxy-2-oxoethyl)-(2,2,2-trifluoroacetyl)amino]-4-methylidene-6-phenylmethoxy-1,3-dihydroisoquinoline-2-carboxylate
PubChem CID155103574
Molecular FormulaC27H28F4N2O6
Molecular Weight552.52 g/mol
Exact Mass552.19
IUPAC Nametert-butyl 8-fluoro-7-[(2-methoxy-2-oxoethyl)-(2,2,2-trifluoroacetyl)amino]-4-methylidene-6-phenylmethoxy-1,3-dihydroisoquinoline-2-carboxylate
SMILESC=C1CN(C(=O)OC(C)(C)C)Cc2c1cc(OCc1ccccc1)c(N(CC(=O)OC)C(=O)C(F)(F)F)c2F
InChIInChI=1S/C27H28F4N2O6/c1-16-12-32(25(36)39-26(2,3)4)13-19-18(16)11-20(38-15-17-9-7-6-8-10-17)23(22(19)28)33(14-21(34)37-5)24(35)27(29,30)31/h6-11H,1,12-15H2,2-5H3
InChIKeyIVGLMFIXOYAHFR-UHFFFAOYSA-N
XLogP5.24
TPSA85.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.52
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl 8-fluoro-7-[(2-methoxy-2-oxoethyl)-(2,2,2-trifluoroacetyl)amino]-4-methylidene-6-phenylmethoxy-1,3-dihydroisoquinoline-2-carboxylate with MolForge

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Related Compounds

tert-butyl (2R)-4-fluoro-5-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-(2,2,2-trifluoroacetyl)amino]-6-phenylmethoxy-2-[(3,3,3-trifluoropropylamino)methyl]-2,3-dihydroindole-1-carboxylate
CID 168884543
tert-butyl (2R)-2-[(4,4-difluorobutylamino)methyl]-4-fluoro-5-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-(2,2,2-trifluoroacetyl)amino]-6-phenylmethoxy-2,3-dihydroindole-1-carboxylate
CID 168884337
methyl 2-[4-bromo-2-fluoro-3-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-6-phenylmethoxy-N-(2,2,2-trifluoroacetyl)anilino]acetate
CID 155618406
tert-butyl (2R)-4-fluoro-2-[[2-methoxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-5-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-(2,2,2-trifluoroacetyl)amino]-6-phenylmethoxy-2,3-dihydroindole-1-carboxylate
CID 168884516
tert-butyl (2R)-4-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonyl-(2-methylpropyl)amino]methyl]-5-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-(2,2,2-trifluoroacetyl)amino]-6-phenylmethoxy-2,3-dihydroindole-1-carboxylate
CID 168884356
tert-butyl (2R)-4-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonyl-(oxan-4-ylmethyl)amino]methyl]-5-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-(2,2,2-trifluoroacetyl)amino]-6-phenylmethoxy-2,3-dihydroindole-1-carboxylate
CID 168884344
methyl 2-[2-fluoro-4-formyl-3-[6-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]heptyl]-6-phenylmethoxy-N-(2,2,2-trifluoroacetyl)anilino]acetate
CID 175214497
tert-butyl 3-[2,4-bis(phenylmethoxy)phenyl]azetidine-1-carboxylate
CID 67423451
tert-butyl 8-fluoro-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 162458375
methyl 2-[3-bromo-2-fluoro-N-[(2-methylpropan-2-yl)oxycarbonylsulfamoyl]-6-phenylmethoxyanilino]acetate
CID 177278707
tert-butyl 4-[2-(4-fluoro-2-phenylmethoxyphenyl)-2-oxoethyl]piperazine-1-carboxylate
CID 69059335
tert-butyl 5-(phenylmethoxymethyl)-1,3-dihydroisoindole-2-carboxylate
CID 24766823

Frequently Asked Questions

What is the IUPAC name of tert-butyl 8-fluoro-7-[(2-methoxy-2-oxoethyl)-(2,2,2-trifluoroacetyl)amino]-4-methylidene-6-phenylmethoxy-1,3-dihydroisoquinoline-2-carboxylate?
The IUPAC name of tert-butyl 8-fluoro-7-[(2-methoxy-2-oxoethyl)-(2,2,2-trifluoroacetyl)amino]-4-methylidene-6-phenylmethoxy-1,3-dihydroisoquinoline-2-carboxylate (CID 155103574) is tert-butyl 8-fluoro-7-[(2-methoxy-2-oxoethyl)-(2,2,2-trifluoroacetyl)amino]-4-methylidene-6-phenylmethoxy-1,3-dihydroisoquinoline-2-carboxylate.
What is the SMILES notation for tert-butyl 8-fluoro-7-[(2-methoxy-2-oxoethyl)-(2,2,2-trifluoroacetyl)amino]-4-methylidene-6-phenylmethoxy-1,3-dihydroisoquinoline-2-carboxylate?
The canonical SMILES for tert-butyl 8-fluoro-7-[(2-methoxy-2-oxoethyl)-(2,2,2-trifluoroacetyl)amino]-4-methylidene-6-phenylmethoxy-1,3-dihydroisoquinoline-2-carboxylate is C=C1CN(C(=O)OC(C)(C)C)Cc2c1cc(OCc1ccccc1)c(N(CC(=O)OC)C(=O)C(F)(F)F)c2F.
What is the InChIKey of tert-butyl 8-fluoro-7-[(2-methoxy-2-oxoethyl)-(2,2,2-trifluoroacetyl)amino]-4-methylidene-6-phenylmethoxy-1,3-dihydroisoquinoline-2-carboxylate?
The InChIKey is IVGLMFIXOYAHFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F4N2O6/c1-16-12-32(25(36)39-26(2,3)4)13-19-18(16)11-20(38-15-17-9-7-6-8-10-17)23(22(19)28)33(14-21(34)37-5)24(35)27(29,30)31/h6-11H,1,12-15H2,2-5H3.
What are the key properties of tert-butyl 8-fluoro-7-[(2-methoxy-2-oxoethyl)-(2,2,2-trifluoroacetyl)amino]-4-methylidene-6-phenylmethoxy-1,3-dihydroisoquinoline-2-carboxylate?
tert-butyl 8-fluoro-7-[(2-methoxy-2-oxoethyl)-(2,2,2-trifluoroacetyl)amino]-4-methylidene-6-phenylmethoxy-1,3-dihydroisoquinoline-2-carboxylate has a molecular weight of 552.52 g/mol, XLogP of 5.24, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 8-fluoro-7-[(2-methoxy-2-oxoethyl)-(2,2,2-trifluoroacetyl)amino]-4-methylidene-6-phenylmethoxy-1,3-dihydroisoquinoline-2-carboxylate is sourced from PubChem (CID 155103574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).