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

C18H17N3O3 — CID 91385780

IUPAC(4R,7S)-2-(4-imidazol-1-ylphenyl)-7-methyl-5,6-dihydro-4H-4,7-epoxyisoindole-1,3-diol
SMILESC[C@@]12CC[C@@H](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/t13-,18+/m1/s1
InChIKeyYRDKMBZMNYAXLX-ACJLOTCBSA-N
MW323.35 g/mol
LogP3.15
Rot. Bonds2

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

(4R,7S)-2-(4-imidazol-1-ylphenyl)-7-methyl-5,6-dihydro-4H-4,7-epoxyisoindole-1,3-diol (PubChem CID 91385780) has the molecular formula C18H17N3O3 and a molecular weight of 323.35 g/mol. Its IUPAC name is (4R,7S)-2-(4-imidazol-1-ylphenyl)-7-methyl-5,6-dihydro-4H-4,7-epoxyisoindole-1,3-diol.

Molecular Properties

Compound Name(4R,7S)-2-(4-imidazol-1-ylphenyl)-7-methyl-5,6-dihydro-4H-4,7-epoxyisoindole-1,3-diol
PubChem CID91385780
Molecular FormulaC18H17N3O3
Molecular Weight323.35 g/mol
Exact Mass323.13
IUPAC Name(4R,7S)-2-(4-imidazol-1-ylphenyl)-7-methyl-5,6-dihydro-4H-4,7-epoxyisoindole-1,3-diol
SMILESC[C@@]12CC[C@@H](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/t13-,18+/m1/s1
InChIKeyYRDKMBZMNYAXLX-ACJLOTCBSA-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

Analyze (4R,7S)-2-(4-imidazol-1-ylphenyl)-7-methyl-5,6-dihydro-4H-4,7-epoxyisoindole-1,3-diol with MolForge

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

Launch Full Analysis

Related Compounds

7-methyl-2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-5,6-dihydro-4H-4,7-epoxyisoindole-1,3-diol
CID 54071022
(5S)-2-(5-isocyano-4-methyl-2-pyridinyl)-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-1,3,5-triol
CID 90699173
(4S,7R)-2-imidazo[1,2-a]pyridin-6-yl-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-1,3-diol
CID 90795341
(5R)-2-imidazo[1,2-a]pyridin-6-yl-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-1,3,5-triol
CID 90829030
2-(4-imidazol-1-ylphenyl)-7-methyl-5,6-dihydro-4H-4,7-epoxyisoindole-1,3-diol
CID 90944476
4,7-Dimethyl-2-(5-methylimidazo[1,2-a]pyridin-6-yl)-5,6-dihydro-4,7-epoxyisoindole-1,3-diol
CID 91008930
2-(1-Isocyanoisoquinolin-4-yl)-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-1,3-diol
CID 91130030
(4R,7S)-2-[4-(4,5-dichloroimidazol-1-yl)phenyl]-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-1,3-diol
CID 91192136
(5S)-4,7-dimethyl-2-(5-methylimidazo[1,2-a]pyridin-6-yl)-5,6-dihydro-4,7-epoxyisoindole-1,3,5-triol
CID 91253536
(5S)-2-imidazo[1,2-a]pyridin-6-yl-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-1,3,5-triol
CID 91338432
(5R)-4,7-dimethyl-2-(5-methylimidazo[1,2-a]pyridin-6-yl)-5,6-dihydro-4,7-epoxyisoindole-1,3,5-triol
CID 91460381
2-(6-Aminoimidazo[1,2-a]pyridin-5-yl)-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-1,3-diol
CID 91930087

Frequently Asked Questions

What is the IUPAC name of (4R,7S)-2-(4-imidazol-1-ylphenyl)-7-methyl-5,6-dihydro-4H-4,7-epoxyisoindole-1,3-diol?
The IUPAC name of (4R,7S)-2-(4-imidazol-1-ylphenyl)-7-methyl-5,6-dihydro-4H-4,7-epoxyisoindole-1,3-diol (CID 91385780) is (4R,7S)-2-(4-imidazol-1-ylphenyl)-7-methyl-5,6-dihydro-4H-4,7-epoxyisoindole-1,3-diol.
What is the SMILES notation for (4R,7S)-2-(4-imidazol-1-ylphenyl)-7-methyl-5,6-dihydro-4H-4,7-epoxyisoindole-1,3-diol?
The canonical SMILES for (4R,7S)-2-(4-imidazol-1-ylphenyl)-7-methyl-5,6-dihydro-4H-4,7-epoxyisoindole-1,3-diol is C[C@@]12CC[C@@H](O1)c1c2c(O)n(-c2ccc(-n3ccnc3)cc2)c1O.
What is the InChIKey of (4R,7S)-2-(4-imidazol-1-ylphenyl)-7-methyl-5,6-dihydro-4H-4,7-epoxyisoindole-1,3-diol?
The InChIKey is YRDKMBZMNYAXLX-ACJLOTCBSA-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/t13-,18+/m1/s1.
What are the key properties of (4R,7S)-2-(4-imidazol-1-ylphenyl)-7-methyl-5,6-dihydro-4H-4,7-epoxyisoindole-1,3-diol?
(4R,7S)-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 (4R,7S)-2-(4-imidazol-1-ylphenyl)-7-methyl-5,6-dihydro-4H-4,7-epoxyisoindole-1,3-diol is sourced from PubChem (CID 91385780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).