(4R,7S)-2-[4-(4,5-dichloroimidazol-1-yl)phenyl]-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-1,3-diol

C19H17Cl2N3O3 — CID 91192136

IUPAC(4R,7S)-2-[4-(4,5-dichloroimidazol-1-yl)phenyl]-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-1,3-diol
SMILESC[C@]12CC[C@](C)(O1)c1c2c(O)n(-c2ccc(-n3cnc(Cl)c3Cl)cc2)c1O
InChIInChI=1S/C19H17Cl2N3O3/c1-18-7-8-19(2,27-18)13-12(18)16(25)24(17(13)26)11-5-3-10(4-6-11)23-9-22-14(20)15(23)21/h3-6,9,25-26H,7-8H2,1-2H3/t18-,19+
InChIKeyACIKCHROXCBIQW-KDURUIRLSA-N
MW406.27 g/mol
LogP4.64
Rot. Bonds2

About (4R,7S)-2-[4-(4,5-dichloroimidazol-1-yl)phenyl]-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-1,3-diol

(4R,7S)-2-[4-(4,5-dichloroimidazol-1-yl)phenyl]-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-1,3-diol (PubChem CID 91192136) has the molecular formula C19H17Cl2N3O3 and a molecular weight of 406.27 g/mol. Its IUPAC name is (4R,7S)-2-[4-(4,5-dichloroimidazol-1-yl)phenyl]-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-1,3-diol.

Molecular Properties

Compound Name(4R,7S)-2-[4-(4,5-dichloroimidazol-1-yl)phenyl]-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-1,3-diol
PubChem CID91192136
Molecular FormulaC19H17Cl2N3O3
Molecular Weight406.27 g/mol
Exact Mass405.06
IUPAC Name(4R,7S)-2-[4-(4,5-dichloroimidazol-1-yl)phenyl]-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-1,3-diol
SMILESC[C@]12CC[C@](C)(O1)c1c2c(O)n(-c2ccc(-n3cnc(Cl)c3Cl)cc2)c1O
InChIInChI=1S/C19H17Cl2N3O3/c1-18-7-8-19(2,27-18)13-12(18)16(25)24(17(13)26)11-5-3-10(4-6-11)23-9-22-14(20)15(23)21/h3-6,9,25-26H,7-8H2,1-2H3/t18-,19+
InChIKeyACIKCHROXCBIQW-KDURUIRLSA-N
XLogP4.64
TPSA72.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.27
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4R,7S)-2-[4-(4,5-dichloroimidazol-1-yl)phenyl]-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-1,3-diol?
The IUPAC name of (4R,7S)-2-[4-(4,5-dichloroimidazol-1-yl)phenyl]-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-1,3-diol (CID 91192136) is (4R,7S)-2-[4-(4,5-dichloroimidazol-1-yl)phenyl]-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-1,3-diol.
What is the SMILES notation for (4R,7S)-2-[4-(4,5-dichloroimidazol-1-yl)phenyl]-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-1,3-diol?
The canonical SMILES for (4R,7S)-2-[4-(4,5-dichloroimidazol-1-yl)phenyl]-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-1,3-diol is C[C@]12CC[C@](C)(O1)c1c2c(O)n(-c2ccc(-n3cnc(Cl)c3Cl)cc2)c1O.
What is the InChIKey of (4R,7S)-2-[4-(4,5-dichloroimidazol-1-yl)phenyl]-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-1,3-diol?
The InChIKey is ACIKCHROXCBIQW-KDURUIRLSA-N. The full InChI is InChI=1S/C19H17Cl2N3O3/c1-18-7-8-19(2,27-18)13-12(18)16(25)24(17(13)26)11-5-3-10(4-6-11)23-9-22-14(20)15(23)21/h3-6,9,25-26H,7-8H2,1-2H3/t18-,19+.
What are the key properties of (4R,7S)-2-[4-(4,5-dichloroimidazol-1-yl)phenyl]-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-1,3-diol?
(4R,7S)-2-[4-(4,5-dichloroimidazol-1-yl)phenyl]-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-1,3-diol has a molecular weight of 406.27 g/mol, XLogP of 4.64, 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-(4,5-dichloroimidazol-1-yl)phenyl]-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindole-1,3-diol is sourced from PubChem (CID 91192136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).