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

C28H23FN2O5 — CID 90896624

IUPAC4-[(4S,7S)-7-[2-(4-fluorophenoxy)ethyl]-1,3,5-trihydroxy-4-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile
SMILESC[C@@]12O[C@@](CCOc3ccc(F)cc3)(CC1O)c1c2c(O)n(-c2ccc(C#N)c3ccccc23)c1O
InChIInChI=1S/C28H23FN2O5/c1-27-22(32)14-28(36-27,12-13-35-18-9-7-17(29)8-10-18)24-23(27)25(33)31(26(24)34)21-11-6-16(15-30)19-4-2-3-5-20(19)21/h2-11,22,32-34H,12-14H2,1H3/t22?,27-,28+/m1/s1
InChIKeyODQVDLKJRSQQJY-MYDYDDKHSA-N
MW486.50 g/mol
LogP4.73
Rot. Bonds5

About 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

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 (PubChem CID 90896624) has the molecular formula C28H23FN2O5 and a molecular weight of 486.50 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[(4S,7S)-7-[2-(4-fluorophenoxy)ethyl]-1,3,5-trihydroxy-4-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile
PubChem CID90896624
Molecular FormulaC28H23FN2O5
Molecular Weight486.50 g/mol
Exact Mass486.16
IUPAC Name4-[(4S,7S)-7-[2-(4-fluorophenoxy)ethyl]-1,3,5-trihydroxy-4-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile
SMILESC[C@@]12O[C@@](CCOc3ccc(F)cc3)(CC1O)c1c2c(O)n(-c2ccc(C#N)c3ccccc23)c1O
InChIInChI=1S/C28H23FN2O5/c1-27-22(32)14-28(36-27,12-13-35-18-9-7-17(29)8-10-18)24-23(27)25(33)31(26(24)34)21-11-6-16(15-30)19-4-2-3-5-20(19)21/h2-11,22,32-34H,12-14H2,1H3/t22?,27-,28+/m1/s1
InChIKeyODQVDLKJRSQQJY-MYDYDDKHSA-N
XLogP4.73
TPSA107.87 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.50
LogP ≤ 54.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

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-[(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-[(5S)-4-ethyl-1,3,5-trihydroxy-7-(2-hydroxyethyl)-5,6-dihydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile
CID 91226333
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,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-dihydroxy-4-methyl-7-(2-naphthalen-2-yloxyethyl)-5,6-dihydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile
CID 90846487
4-[(4S,5R,7S)-7-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-ethyl-1,3,5-trihydroxy-5,6-dihydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile
CID 90829307
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
[(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
2-[2-(4-cyanonaphthalen-1-yl)-1,3-dihydroxy-7-methyl-5,6-dihydro-4,7-epoxyisoindol-4-yl]ethyl methanesulfonate
CID 91515666
methyl 3-[2-[(4R,7R)-2-(4-cyanonaphthalen-1-yl)-1,3-dihydroxy-7-methyl-5,6-dihydro-4,7-epoxyisoindol-4-yl]ethoxy]benzoate
CID 91018438

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@@]12O[C@@](CCOc3ccc(F)cc3)(CC1O)c1c2c(O)n(-c2ccc(C#N)c3ccccc23)c1O.
What is the InChIKey of 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?
The InChIKey is ODQVDLKJRSQQJY-MYDYDDKHSA-N. The full InChI is InChI=1S/C28H23FN2O5/c1-27-22(32)14-28(36-27,12-13-35-18-9-7-17(29)8-10-18)24-23(27)25(33)31(26(24)34)21-11-6-16(15-30)19-4-2-3-5-20(19)21/h2-11,22,32-34H,12-14H2,1H3/t22?,27-,28+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 486.50 g/mol, XLogP of 4.73, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 90896624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).