[(4S,7S)-7-[2-(7-chloroquinolin-4-yl)oxyethyl]-2-(4-cyanonaphthalen-1-yl)-1,3-dihydroxy-4-methyl-5,6-dihydro-4,7-epoxyisoindol-5-yl] 2,2,2-trifluoroacetate

C33H23ClF3N3O6 — CID 91605606

IUPAC[(4S,7S)-7-[2-(7-chloroquinolin-4-yl)oxyethyl]-2-(4-cyanonaphthalen-1-yl)-1,3-dihydroxy-4-methyl-5,6-dihydro-4,7-epoxyisoindol-5-yl] 2,2,2-trifluoroacetate
SMILESC[C@@]12O[C@@](CCOc3ccnc4cc(Cl)ccc34)(CC1OC(=O)C(F)(F)F)c1c2c(O)n(-c2ccc(C#N)c3ccccc23)c1O
InChIInChI=1S/C33H23ClF3N3O6/c1-31-25(45-30(43)33(35,36)37)15-32(46-31,11-13-44-24-10-12-39-22-14-18(34)7-8-21(22)24)27-26(31)28(41)40(29(27)42)23-9-6-17(16-38)19-4-2-3-5-20(19)23/h2-10,12,14,25,41-42H,11,13,15H2,1H3/t25?,31-,32+/m1/s1
InChIKeyOPUMORJBYNYJMF-STNMYDAVSA-N
MW650.01 g/mol
LogP6.90
Rot. Bonds6

About [(4S,7S)-7-[2-(7-chloroquinolin-4-yl)oxyethyl]-2-(4-cyanonaphthalen-1-yl)-1,3-dihydroxy-4-methyl-5,6-dihydro-4,7-epoxyisoindol-5-yl] 2,2,2-trifluoroacetate

[(4S,7S)-7-[2-(7-chloroquinolin-4-yl)oxyethyl]-2-(4-cyanonaphthalen-1-yl)-1,3-dihydroxy-4-methyl-5,6-dihydro-4,7-epoxyisoindol-5-yl] 2,2,2-trifluoroacetate (PubChem CID 91605606) has the molecular formula C33H23ClF3N3O6 and a molecular weight of 650.01 g/mol. Its IUPAC name is [(4S,7S)-7-[2-(7-chloroquinolin-4-yl)oxyethyl]-2-(4-cyanonaphthalen-1-yl)-1,3-dihydroxy-4-methyl-5,6-dihydro-4,7-epoxyisoindol-5-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[(4S,7S)-7-[2-(7-chloroquinolin-4-yl)oxyethyl]-2-(4-cyanonaphthalen-1-yl)-1,3-dihydroxy-4-methyl-5,6-dihydro-4,7-epoxyisoindol-5-yl] 2,2,2-trifluoroacetate
PubChem CID91605606
Molecular FormulaC33H23ClF3N3O6
Molecular Weight650.01 g/mol
Exact Mass649.12
IUPAC Name[(4S,7S)-7-[2-(7-chloroquinolin-4-yl)oxyethyl]-2-(4-cyanonaphthalen-1-yl)-1,3-dihydroxy-4-methyl-5,6-dihydro-4,7-epoxyisoindol-5-yl] 2,2,2-trifluoroacetate
SMILESC[C@@]12O[C@@](CCOc3ccnc4cc(Cl)ccc34)(CC1OC(=O)C(F)(F)F)c1c2c(O)n(-c2ccc(C#N)c3ccccc23)c1O
InChIInChI=1S/C33H23ClF3N3O6/c1-31-25(45-30(43)33(35,36)37)15-32(46-31,11-13-44-24-10-12-39-22-14-18(34)7-8-21(22)24)27-26(31)28(41)40(29(27)42)23-9-6-17(16-38)19-4-2-3-5-20(19)23/h2-10,12,14,25,41-42H,11,13,15H2,1H3/t25?,31-,32+/m1/s1
InChIKeyOPUMORJBYNYJMF-STNMYDAVSA-N
XLogP6.90
TPSA126.83 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.01
LogP ≤ 56.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze [(4S,7S)-7-[2-(7-chloroquinolin-4-yl)oxyethyl]-2-(4-cyanonaphthalen-1-yl)-1,3-dihydroxy-4-methyl-5,6-dihydro-4,7-epoxyisoindol-5-yl] 2,2,2-trifluoroacetate with MolForge

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Related Compounds

4-[(4S,7S)-7-[2-(7-chloroquinolin-4-yl)oxyethyl]-1,3,5-trihydroxy-4-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile
CID 91219555
4-[(4S,7S)-7-[2-(4-fluorophenoxy)ethyl]-1,3,5-trihydroxy-4-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile
CID 90896624
4-[(4R,7R)-4-[2-[(5-chloro-2-pyridinyl)oxy]ethyl]-7-ethyl-1,3-dihydroxy-5,6-dihydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile
CID 91197568
4-[(4R,5S,7R)-7-[2-(6-chlorobenzotriazol-1-yl)ethyl]-1,3,5-trihydroxy-4-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile
CID 90922818
4-[(4R,7R)-1,3,5-trihydroxy-4-methyl-7-[2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)ethyl]-5,6-dihydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile
CID 91531048
4-[(4R,5S,7R)-1,3,5-trihydroxy-4-methyl-7-[2-(9-methylpurin-8-yl)oxyethyl]-5,6-dihydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile
CID 90931088
4-[(4R,7R)-4-[2-[(5-chloro-1,2-benzoxazol-3-yl)oxy]ethyl]-1,3-dihydroxy-7-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile
CID 90800777
5-[(4R,5S,7R)-1,3,5-trihydroxy-4-methyl-7-[2-[6-(trifluoromethyl)pyrimidin-4-yl]oxyethyl]-5,6-dihydro-4,7-epoxyisoindol-2-yl]quinoline-8-carbonitrile
CID 90786060
4-[(4R,7R)-4-[2-(4-formyl-2-methoxyphenoxy)ethyl]-1,3-dihydroxy-7-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile
CID 90690383
4-[(4S,7S)-4-[2-(2,4-dimethylphenoxy)ethyl]-1,3-dihydroxy-7-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile
CID 91061311
4-[(4S,7S)-1,3-dihydroxy-4-[2-(3-hydroxy-5-methylphenoxy)ethyl]-7-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile
CID 90823078
4-[(4R,7R)-1,3-dihydroxy-4-methyl-7-(2-naphthalen-2-yloxyethyl)-5,6-dihydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile
CID 90846487

Frequently Asked Questions

What is the IUPAC name of [(4S,7S)-7-[2-(7-chloroquinolin-4-yl)oxyethyl]-2-(4-cyanonaphthalen-1-yl)-1,3-dihydroxy-4-methyl-5,6-dihydro-4,7-epoxyisoindol-5-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [(4S,7S)-7-[2-(7-chloroquinolin-4-yl)oxyethyl]-2-(4-cyanonaphthalen-1-yl)-1,3-dihydroxy-4-methyl-5,6-dihydro-4,7-epoxyisoindol-5-yl] 2,2,2-trifluoroacetate (CID 91605606) is [(4S,7S)-7-[2-(7-chloroquinolin-4-yl)oxyethyl]-2-(4-cyanonaphthalen-1-yl)-1,3-dihydroxy-4-methyl-5,6-dihydro-4,7-epoxyisoindol-5-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [(4S,7S)-7-[2-(7-chloroquinolin-4-yl)oxyethyl]-2-(4-cyanonaphthalen-1-yl)-1,3-dihydroxy-4-methyl-5,6-dihydro-4,7-epoxyisoindol-5-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [(4S,7S)-7-[2-(7-chloroquinolin-4-yl)oxyethyl]-2-(4-cyanonaphthalen-1-yl)-1,3-dihydroxy-4-methyl-5,6-dihydro-4,7-epoxyisoindol-5-yl] 2,2,2-trifluoroacetate is C[C@@]12O[C@@](CCOc3ccnc4cc(Cl)ccc34)(CC1OC(=O)C(F)(F)F)c1c2c(O)n(-c2ccc(C#N)c3ccccc23)c1O.
What is the InChIKey of [(4S,7S)-7-[2-(7-chloroquinolin-4-yl)oxyethyl]-2-(4-cyanonaphthalen-1-yl)-1,3-dihydroxy-4-methyl-5,6-dihydro-4,7-epoxyisoindol-5-yl] 2,2,2-trifluoroacetate?
The InChIKey is OPUMORJBYNYJMF-STNMYDAVSA-N. The full InChI is InChI=1S/C33H23ClF3N3O6/c1-31-25(45-30(43)33(35,36)37)15-32(46-31,11-13-44-24-10-12-39-22-14-18(34)7-8-21(22)24)27-26(31)28(41)40(29(27)42)23-9-6-17(16-38)19-4-2-3-5-20(19)23/h2-10,12,14,25,41-42H,11,13,15H2,1H3/t25?,31-,32+/m1/s1.
What are the key properties of [(4S,7S)-7-[2-(7-chloroquinolin-4-yl)oxyethyl]-2-(4-cyanonaphthalen-1-yl)-1,3-dihydroxy-4-methyl-5,6-dihydro-4,7-epoxyisoindol-5-yl] 2,2,2-trifluoroacetate?
[(4S,7S)-7-[2-(7-chloroquinolin-4-yl)oxyethyl]-2-(4-cyanonaphthalen-1-yl)-1,3-dihydroxy-4-methyl-5,6-dihydro-4,7-epoxyisoindol-5-yl] 2,2,2-trifluoroacetate has a molecular weight of 650.01 g/mol, XLogP of 6.90, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,7S)-7-[2-(7-chloroquinolin-4-yl)oxyethyl]-2-(4-cyanonaphthalen-1-yl)-1,3-dihydroxy-4-methyl-5,6-dihydro-4,7-epoxyisoindol-5-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 91605606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).