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

C27H23FN2O6 — CID 90737731

IUPAC(4R,7R)-4-[2-(4-fluorophenoxy)ethyl]-7-methyl-2-(4-nitronaphthalen-1-yl)-5,6-dihydro-4,7-epoxyisoindole-1,3-diol
SMILESC[C@]12CC[C@](CCOc3ccc(F)cc3)(O1)c1c2c(O)n(-c2ccc([N+](=O)[O-])c3ccccc23)c1O
InChIInChI=1S/C27H23FN2O6/c1-26-12-13-27(36-26,14-15-35-17-8-6-16(28)7-9-17)23-22(26)24(31)29(25(23)32)20-10-11-21(30(33)34)19-5-3-2-4-18(19)20/h2-11,31-32H,12-15H2,1H3/t26-,27-/m1/s1
InChIKeyRLIQCCWGLSFMAK-KAYWLYCHSA-N
MW490.49 g/mol
LogP5.79
Rot. Bonds6

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

(4R,7R)-4-[2-(4-fluorophenoxy)ethyl]-7-methyl-2-(4-nitronaphthalen-1-yl)-5,6-dihydro-4,7-epoxyisoindole-1,3-diol (PubChem CID 90737731) has the molecular formula C27H23FN2O6 and a molecular weight of 490.49 g/mol. Its IUPAC name is (4R,7R)-4-[2-(4-fluorophenoxy)ethyl]-7-methyl-2-(4-nitronaphthalen-1-yl)-5,6-dihydro-4,7-epoxyisoindole-1,3-diol.

Molecular Properties

Compound Name(4R,7R)-4-[2-(4-fluorophenoxy)ethyl]-7-methyl-2-(4-nitronaphthalen-1-yl)-5,6-dihydro-4,7-epoxyisoindole-1,3-diol
PubChem CID90737731
Molecular FormulaC27H23FN2O6
Molecular Weight490.49 g/mol
Exact Mass490.15
IUPAC Name(4R,7R)-4-[2-(4-fluorophenoxy)ethyl]-7-methyl-2-(4-nitronaphthalen-1-yl)-5,6-dihydro-4,7-epoxyisoindole-1,3-diol
SMILESC[C@]12CC[C@](CCOc3ccc(F)cc3)(O1)c1c2c(O)n(-c2ccc([N+](=O)[O-])c3ccccc23)c1O
InChIInChI=1S/C27H23FN2O6/c1-26-12-13-27(36-26,14-15-35-17-8-6-16(28)7-9-17)23-22(26)24(31)29(25(23)32)20-10-11-21(30(33)34)19-5-3-2-4-18(19)20/h2-11,31-32H,12-15H2,1H3/t26-,27-/m1/s1
InChIKeyRLIQCCWGLSFMAK-KAYWLYCHSA-N
XLogP5.79
TPSA106.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.49
LogP ≤ 55.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4R,7R)-4-[2-(4-fluorophenoxy)ethyl]-7-methyl-2-(4-nitronaphthalen-1-yl)-5,6-dihydro-4,7-epoxyisoindole-1,3-diol?
The IUPAC name of (4R,7R)-4-[2-(4-fluorophenoxy)ethyl]-7-methyl-2-(4-nitronaphthalen-1-yl)-5,6-dihydro-4,7-epoxyisoindole-1,3-diol (CID 90737731) is (4R,7R)-4-[2-(4-fluorophenoxy)ethyl]-7-methyl-2-(4-nitronaphthalen-1-yl)-5,6-dihydro-4,7-epoxyisoindole-1,3-diol.
What is the SMILES notation for (4R,7R)-4-[2-(4-fluorophenoxy)ethyl]-7-methyl-2-(4-nitronaphthalen-1-yl)-5,6-dihydro-4,7-epoxyisoindole-1,3-diol?
The canonical SMILES for (4R,7R)-4-[2-(4-fluorophenoxy)ethyl]-7-methyl-2-(4-nitronaphthalen-1-yl)-5,6-dihydro-4,7-epoxyisoindole-1,3-diol is C[C@]12CC[C@](CCOc3ccc(F)cc3)(O1)c1c2c(O)n(-c2ccc([N+](=O)[O-])c3ccccc23)c1O.
What is the InChIKey of (4R,7R)-4-[2-(4-fluorophenoxy)ethyl]-7-methyl-2-(4-nitronaphthalen-1-yl)-5,6-dihydro-4,7-epoxyisoindole-1,3-diol?
The InChIKey is RLIQCCWGLSFMAK-KAYWLYCHSA-N. The full InChI is InChI=1S/C27H23FN2O6/c1-26-12-13-27(36-26,14-15-35-17-8-6-16(28)7-9-17)23-22(26)24(31)29(25(23)32)20-10-11-21(30(33)34)19-5-3-2-4-18(19)20/h2-11,31-32H,12-15H2,1H3/t26-,27-/m1/s1.
What are the key properties of (4R,7R)-4-[2-(4-fluorophenoxy)ethyl]-7-methyl-2-(4-nitronaphthalen-1-yl)-5,6-dihydro-4,7-epoxyisoindole-1,3-diol?
(4R,7R)-4-[2-(4-fluorophenoxy)ethyl]-7-methyl-2-(4-nitronaphthalen-1-yl)-5,6-dihydro-4,7-epoxyisoindole-1,3-diol has a molecular weight of 490.49 g/mol, XLogP of 5.79, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,7R)-4-[2-(4-fluorophenoxy)ethyl]-7-methyl-2-(4-nitronaphthalen-1-yl)-5,6-dihydro-4,7-epoxyisoindole-1,3-diol is sourced from PubChem (CID 90737731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).