(4R,7R)-7-[2-(4-fluorophenoxy)ethyl]-4-methyl-2-(4-nitronaphthalen-1-yl)-5,6-dihydro-4,7-epoxyisoindole-1,3,5-triol

C27H23FN2O7 — CID 90709410

IUPAC(4R,7R)-7-[2-(4-fluorophenoxy)ethyl]-4-methyl-2-(4-nitronaphthalen-1-yl)-5,6-dihydro-4,7-epoxyisoindole-1,3,5-triol
SMILESC[C@]12O[C@](CCOc3ccc(F)cc3)(CC1O)c1c2c(O)n(-c2ccc([N+](=O)[O-])c3ccccc23)c1O
InChIInChI=1S/C27H23FN2O7/c1-26-21(31)14-27(37-26,12-13-36-16-8-6-15(28)7-9-16)23-22(26)24(32)29(25(23)33)19-10-11-20(30(34)35)18-5-3-2-4-17(18)19/h2-11,21,31-33H,12-14H2,1H3/t21?,26-,27+/m0/s1
InChIKeyFWVGXHOWJRNGNH-UZUUZLHTSA-N
MW506.49 g/mol
LogP4.76
Rot. Bonds6

About (4R,7R)-7-[2-(4-fluorophenoxy)ethyl]-4-methyl-2-(4-nitronaphthalen-1-yl)-5,6-dihydro-4,7-epoxyisoindole-1,3,5-triol

(4R,7R)-7-[2-(4-fluorophenoxy)ethyl]-4-methyl-2-(4-nitronaphthalen-1-yl)-5,6-dihydro-4,7-epoxyisoindole-1,3,5-triol (PubChem CID 90709410) has the molecular formula C27H23FN2O7 and a molecular weight of 506.49 g/mol. Its IUPAC name is (4R,7R)-7-[2-(4-fluorophenoxy)ethyl]-4-methyl-2-(4-nitronaphthalen-1-yl)-5,6-dihydro-4,7-epoxyisoindole-1,3,5-triol.

Molecular Properties

Compound Name(4R,7R)-7-[2-(4-fluorophenoxy)ethyl]-4-methyl-2-(4-nitronaphthalen-1-yl)-5,6-dihydro-4,7-epoxyisoindole-1,3,5-triol
PubChem CID90709410
Molecular FormulaC27H23FN2O7
Molecular Weight506.49 g/mol
Exact Mass506.15
IUPAC Name(4R,7R)-7-[2-(4-fluorophenoxy)ethyl]-4-methyl-2-(4-nitronaphthalen-1-yl)-5,6-dihydro-4,7-epoxyisoindole-1,3,5-triol
SMILESC[C@]12O[C@](CCOc3ccc(F)cc3)(CC1O)c1c2c(O)n(-c2ccc([N+](=O)[O-])c3ccccc23)c1O
InChIInChI=1S/C27H23FN2O7/c1-26-21(31)14-27(37-26,12-13-36-16-8-6-15(28)7-9-16)23-22(26)24(32)29(25(23)33)19-10-11-20(30(34)35)18-5-3-2-4-17(18)19/h2-11,21,31-33H,12-14H2,1H3/t21?,26-,27+/m0/s1
InChIKeyFWVGXHOWJRNGNH-UZUUZLHTSA-N
XLogP4.76
TPSA127.22 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.49
LogP ≤ 54.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (4R,7R)-7-[2-(4-fluorophenoxy)ethyl]-4-methyl-2-(4-nitronaphthalen-1-yl)-5,6-dihydro-4,7-epoxyisoindole-1,3,5-triol 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 (4R,7R)-7-[2-(4-fluorophenoxy)ethyl]-4-methyl-2-(4-nitronaphthalen-1-yl)-5,6-dihydro-4,7-epoxyisoindole-1,3,5-triol?
The IUPAC name of (4R,7R)-7-[2-(4-fluorophenoxy)ethyl]-4-methyl-2-(4-nitronaphthalen-1-yl)-5,6-dihydro-4,7-epoxyisoindole-1,3,5-triol (CID 90709410) is (4R,7R)-7-[2-(4-fluorophenoxy)ethyl]-4-methyl-2-(4-nitronaphthalen-1-yl)-5,6-dihydro-4,7-epoxyisoindole-1,3,5-triol.
What is the SMILES notation for (4R,7R)-7-[2-(4-fluorophenoxy)ethyl]-4-methyl-2-(4-nitronaphthalen-1-yl)-5,6-dihydro-4,7-epoxyisoindole-1,3,5-triol?
The canonical SMILES for (4R,7R)-7-[2-(4-fluorophenoxy)ethyl]-4-methyl-2-(4-nitronaphthalen-1-yl)-5,6-dihydro-4,7-epoxyisoindole-1,3,5-triol is C[C@]12O[C@](CCOc3ccc(F)cc3)(CC1O)c1c2c(O)n(-c2ccc([N+](=O)[O-])c3ccccc23)c1O.
What is the InChIKey of (4R,7R)-7-[2-(4-fluorophenoxy)ethyl]-4-methyl-2-(4-nitronaphthalen-1-yl)-5,6-dihydro-4,7-epoxyisoindole-1,3,5-triol?
The InChIKey is FWVGXHOWJRNGNH-UZUUZLHTSA-N. The full InChI is InChI=1S/C27H23FN2O7/c1-26-21(31)14-27(37-26,12-13-36-16-8-6-15(28)7-9-16)23-22(26)24(32)29(25(23)33)19-10-11-20(30(34)35)18-5-3-2-4-17(18)19/h2-11,21,31-33H,12-14H2,1H3/t21?,26-,27+/m0/s1.
What are the key properties of (4R,7R)-7-[2-(4-fluorophenoxy)ethyl]-4-methyl-2-(4-nitronaphthalen-1-yl)-5,6-dihydro-4,7-epoxyisoindole-1,3,5-triol?
(4R,7R)-7-[2-(4-fluorophenoxy)ethyl]-4-methyl-2-(4-nitronaphthalen-1-yl)-5,6-dihydro-4,7-epoxyisoindole-1,3,5-triol has a molecular weight of 506.49 g/mol, XLogP of 4.76, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,7R)-7-[2-(4-fluorophenoxy)ethyl]-4-methyl-2-(4-nitronaphthalen-1-yl)-5,6-dihydro-4,7-epoxyisoindole-1,3,5-triol is sourced from PubChem (CID 90709410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).