2-[(4R,7R)-2-(4-cyanonaphthalen-1-yl)-1,3-dihydroxy-7-methyl-5,6-dihydro-4,7-epoxyisoindol-4-yl]ethyl 4-fluorobenzoate

C29H23FN2O5 — CID 90729871

IUPAC2-[(4R,7R)-2-(4-cyanonaphthalen-1-yl)-1,3-dihydroxy-7-methyl-5,6-dihydro-4,7-epoxyisoindol-4-yl]ethyl 4-fluorobenzoate
SMILESC[C@]12CC[C@](CCOC(=O)c3ccc(F)cc3)(O1)c1c2c(O)n(-c2ccc(C#N)c3ccccc23)c1O
InChIInChI=1S/C29H23FN2O5/c1-28-12-13-29(37-28,14-15-36-27(35)17-6-9-19(30)10-7-17)24-23(28)25(33)32(26(24)34)22-11-8-18(16-31)20-4-2-3-5-21(20)22/h2-11,33-34H,12-15H2,1H3/t28-,29-/m1/s1
InChIKeyRSVJXMHOBQAFBA-FQLXRVMXSA-N
MW498.51 g/mol
LogP5.53
Rot. Bonds5

About 2-[(4R,7R)-2-(4-cyanonaphthalen-1-yl)-1,3-dihydroxy-7-methyl-5,6-dihydro-4,7-epoxyisoindol-4-yl]ethyl 4-fluorobenzoate

2-[(4R,7R)-2-(4-cyanonaphthalen-1-yl)-1,3-dihydroxy-7-methyl-5,6-dihydro-4,7-epoxyisoindol-4-yl]ethyl 4-fluorobenzoate (PubChem CID 90729871) has the molecular formula C29H23FN2O5 and a molecular weight of 498.51 g/mol. Its IUPAC name is 2-[(4R,7R)-2-(4-cyanonaphthalen-1-yl)-1,3-dihydroxy-7-methyl-5,6-dihydro-4,7-epoxyisoindol-4-yl]ethyl 4-fluorobenzoate.

Molecular Properties

Compound Name2-[(4R,7R)-2-(4-cyanonaphthalen-1-yl)-1,3-dihydroxy-7-methyl-5,6-dihydro-4,7-epoxyisoindol-4-yl]ethyl 4-fluorobenzoate
PubChem CID90729871
Molecular FormulaC29H23FN2O5
Molecular Weight498.51 g/mol
Exact Mass498.16
IUPAC Name2-[(4R,7R)-2-(4-cyanonaphthalen-1-yl)-1,3-dihydroxy-7-methyl-5,6-dihydro-4,7-epoxyisoindol-4-yl]ethyl 4-fluorobenzoate
SMILESC[C@]12CC[C@](CCOC(=O)c3ccc(F)cc3)(O1)c1c2c(O)n(-c2ccc(C#N)c3ccccc23)c1O
InChIInChI=1S/C29H23FN2O5/c1-28-12-13-29(37-28,14-15-36-27(35)17-6-9-19(30)10-7-17)24-23(28)25(33)32(26(24)34)22-11-8-18(16-31)20-4-2-3-5-21(20)22/h2-11,33-34H,12-15H2,1H3/t28-,29-/m1/s1
InChIKeyRSVJXMHOBQAFBA-FQLXRVMXSA-N
XLogP5.53
TPSA104.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.51
LogP ≤ 55.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[(4R,7R)-2-(4-cyanonaphthalen-1-yl)-1,3-dihydroxy-7-methyl-5,6-dihydro-4,7-epoxyisoindol-4-yl]ethyl 4-fluorobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(4R,7R)-2-(4-cyanonaphthalen-1-yl)-1,3-dihydroxy-7-methyl-5,6-dihydro-4,7-epoxyisoindol-4-yl]ethyl 4-fluorobenzoate?
The IUPAC name of 2-[(4R,7R)-2-(4-cyanonaphthalen-1-yl)-1,3-dihydroxy-7-methyl-5,6-dihydro-4,7-epoxyisoindol-4-yl]ethyl 4-fluorobenzoate (CID 90729871) is 2-[(4R,7R)-2-(4-cyanonaphthalen-1-yl)-1,3-dihydroxy-7-methyl-5,6-dihydro-4,7-epoxyisoindol-4-yl]ethyl 4-fluorobenzoate.
What is the SMILES notation for 2-[(4R,7R)-2-(4-cyanonaphthalen-1-yl)-1,3-dihydroxy-7-methyl-5,6-dihydro-4,7-epoxyisoindol-4-yl]ethyl 4-fluorobenzoate?
The canonical SMILES for 2-[(4R,7R)-2-(4-cyanonaphthalen-1-yl)-1,3-dihydroxy-7-methyl-5,6-dihydro-4,7-epoxyisoindol-4-yl]ethyl 4-fluorobenzoate is C[C@]12CC[C@](CCOC(=O)c3ccc(F)cc3)(O1)c1c2c(O)n(-c2ccc(C#N)c3ccccc23)c1O.
What is the InChIKey of 2-[(4R,7R)-2-(4-cyanonaphthalen-1-yl)-1,3-dihydroxy-7-methyl-5,6-dihydro-4,7-epoxyisoindol-4-yl]ethyl 4-fluorobenzoate?
The InChIKey is RSVJXMHOBQAFBA-FQLXRVMXSA-N. The full InChI is InChI=1S/C29H23FN2O5/c1-28-12-13-29(37-28,14-15-36-27(35)17-6-9-19(30)10-7-17)24-23(28)25(33)32(26(24)34)22-11-8-18(16-31)20-4-2-3-5-21(20)22/h2-11,33-34H,12-15H2,1H3/t28-,29-/m1/s1.
What are the key properties of 2-[(4R,7R)-2-(4-cyanonaphthalen-1-yl)-1,3-dihydroxy-7-methyl-5,6-dihydro-4,7-epoxyisoindol-4-yl]ethyl 4-fluorobenzoate?
2-[(4R,7R)-2-(4-cyanonaphthalen-1-yl)-1,3-dihydroxy-7-methyl-5,6-dihydro-4,7-epoxyisoindol-4-yl]ethyl 4-fluorobenzoate has a molecular weight of 498.51 g/mol, XLogP of 5.53, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4R,7R)-2-(4-cyanonaphthalen-1-yl)-1,3-dihydroxy-7-methyl-5,6-dihydro-4,7-epoxyisoindol-4-yl]ethyl 4-fluorobenzoate is sourced from PubChem (CID 90729871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).