2-(4-imidazol-1-ylphenyl)-7-methyl-5,6-dihydro-4H-4,7-epoxyisoindole-1,3-diol

C18H17N3O3 — CID 90944476

IUPAC2-(4-imidazol-1-ylphenyl)-7-methyl-5,6-dihydro-4H-4,7-epoxyisoindole-1,3-diol
SMILESCC12CCC(O1)c1c2c(O)n(-c2ccc(-n3ccnc3)cc2)c1O
InChIInChI=1S/C18H17N3O3/c1-18-7-6-13(24-18)14-15(18)17(23)21(16(14)22)12-4-2-11(3-5-12)20-9-8-19-10-20/h2-5,8-10,13,22-23H,6-7H2,1H3
InChIKeyYRDKMBZMNYAXLX-UHFFFAOYSA-N
MW323.35 g/mol
LogP3.15
Rot. Bonds2

About 2-(4-imidazol-1-ylphenyl)-7-methyl-5,6-dihydro-4H-4,7-epoxyisoindole-1,3-diol

2-(4-imidazol-1-ylphenyl)-7-methyl-5,6-dihydro-4H-4,7-epoxyisoindole-1,3-diol (PubChem CID 90944476) has the molecular formula C18H17N3O3 and a molecular weight of 323.35 g/mol. Its IUPAC name is 2-(4-imidazol-1-ylphenyl)-7-methyl-5,6-dihydro-4H-4,7-epoxyisoindole-1,3-diol.

Molecular Properties

Compound Name2-(4-imidazol-1-ylphenyl)-7-methyl-5,6-dihydro-4H-4,7-epoxyisoindole-1,3-diol
PubChem CID90944476
Molecular FormulaC18H17N3O3
Molecular Weight323.35 g/mol
Exact Mass323.13
IUPAC Name2-(4-imidazol-1-ylphenyl)-7-methyl-5,6-dihydro-4H-4,7-epoxyisoindole-1,3-diol
SMILESCC12CCC(O1)c1c2c(O)n(-c2ccc(-n3ccnc3)cc2)c1O
InChIInChI=1S/C18H17N3O3/c1-18-7-6-13(24-18)14-15(18)17(23)21(16(14)22)12-4-2-11(3-5-12)20-9-8-19-10-20/h2-5,8-10,13,22-23H,6-7H2,1H3
InChIKeyYRDKMBZMNYAXLX-UHFFFAOYSA-N
XLogP3.15
TPSA72.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(4-imidazol-1-ylphenyl)-7-methyl-5,6-dihydro-4H-4,7-epoxyisoindole-1,3-diol?
The IUPAC name of 2-(4-imidazol-1-ylphenyl)-7-methyl-5,6-dihydro-4H-4,7-epoxyisoindole-1,3-diol (CID 90944476) is 2-(4-imidazol-1-ylphenyl)-7-methyl-5,6-dihydro-4H-4,7-epoxyisoindole-1,3-diol.
What is the SMILES notation for 2-(4-imidazol-1-ylphenyl)-7-methyl-5,6-dihydro-4H-4,7-epoxyisoindole-1,3-diol?
The canonical SMILES for 2-(4-imidazol-1-ylphenyl)-7-methyl-5,6-dihydro-4H-4,7-epoxyisoindole-1,3-diol is CC12CCC(O1)c1c2c(O)n(-c2ccc(-n3ccnc3)cc2)c1O.
What is the InChIKey of 2-(4-imidazol-1-ylphenyl)-7-methyl-5,6-dihydro-4H-4,7-epoxyisoindole-1,3-diol?
The InChIKey is YRDKMBZMNYAXLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O3/c1-18-7-6-13(24-18)14-15(18)17(23)21(16(14)22)12-4-2-11(3-5-12)20-9-8-19-10-20/h2-5,8-10,13,22-23H,6-7H2,1H3.
What are the key properties of 2-(4-imidazol-1-ylphenyl)-7-methyl-5,6-dihydro-4H-4,7-epoxyisoindole-1,3-diol?
2-(4-imidazol-1-ylphenyl)-7-methyl-5,6-dihydro-4H-4,7-epoxyisoindole-1,3-diol has a molecular weight of 323.35 g/mol, XLogP of 3.15, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-imidazol-1-ylphenyl)-7-methyl-5,6-dihydro-4H-4,7-epoxyisoindole-1,3-diol is sourced from PubChem (CID 90944476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).