(4R,7S)-2-(2,4,5-trifluorophenyl)-4,5,6,7-tetrahydro-4,7-epoxyisoindole-1,3-diol

C14H10F3NO3 — CID 90755900

IUPAC(4R,7S)-2-(2,4,5-trifluorophenyl)-4,5,6,7-tetrahydro-4,7-epoxyisoindole-1,3-diol
SMILESOc1c2c(c(O)n1-c1cc(F)c(F)cc1F)[C@H]1CC[C@@H]2O1
InChIInChI=1S/C14H10F3NO3/c15-5-3-7(17)8(4-6(5)16)18-13(19)11-9-1-2-10(21-9)12(11)14(18)20/h3-4,9-10,19-20H,1-2H2/t9-,10+
InChIKeyAXGKLVJCZKXRTP-AOOOYVTPSA-N
MW297.23 g/mol
LogP3.21
Rot. Bonds1

About (4R,7S)-2-(2,4,5-trifluorophenyl)-4,5,6,7-tetrahydro-4,7-epoxyisoindole-1,3-diol

(4R,7S)-2-(2,4,5-trifluorophenyl)-4,5,6,7-tetrahydro-4,7-epoxyisoindole-1,3-diol (PubChem CID 90755900) has the molecular formula C14H10F3NO3 and a molecular weight of 297.23 g/mol. Its IUPAC name is (4R,7S)-2-(2,4,5-trifluorophenyl)-4,5,6,7-tetrahydro-4,7-epoxyisoindole-1,3-diol.

Molecular Properties

Compound Name(4R,7S)-2-(2,4,5-trifluorophenyl)-4,5,6,7-tetrahydro-4,7-epoxyisoindole-1,3-diol
PubChem CID90755900
Molecular FormulaC14H10F3NO3
Molecular Weight297.23 g/mol
Exact Mass297.06
IUPAC Name(4R,7S)-2-(2,4,5-trifluorophenyl)-4,5,6,7-tetrahydro-4,7-epoxyisoindole-1,3-diol
SMILESOc1c2c(c(O)n1-c1cc(F)c(F)cc1F)[C@H]1CC[C@@H]2O1
InChIInChI=1S/C14H10F3NO3/c15-5-3-7(17)8(4-6(5)16)18-13(19)11-9-1-2-10(21-9)12(11)14(18)20/h3-4,9-10,19-20H,1-2H2/t9-,10+
InChIKeyAXGKLVJCZKXRTP-AOOOYVTPSA-N
XLogP3.21
TPSA54.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.23
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4R,7S)-2-(2,4,5-trifluorophenyl)-4,5,6,7-tetrahydro-4,7-epoxyisoindole-1,3-diol?
The IUPAC name of (4R,7S)-2-(2,4,5-trifluorophenyl)-4,5,6,7-tetrahydro-4,7-epoxyisoindole-1,3-diol (CID 90755900) is (4R,7S)-2-(2,4,5-trifluorophenyl)-4,5,6,7-tetrahydro-4,7-epoxyisoindole-1,3-diol.
What is the SMILES notation for (4R,7S)-2-(2,4,5-trifluorophenyl)-4,5,6,7-tetrahydro-4,7-epoxyisoindole-1,3-diol?
The canonical SMILES for (4R,7S)-2-(2,4,5-trifluorophenyl)-4,5,6,7-tetrahydro-4,7-epoxyisoindole-1,3-diol is Oc1c2c(c(O)n1-c1cc(F)c(F)cc1F)[C@H]1CC[C@@H]2O1.
What is the InChIKey of (4R,7S)-2-(2,4,5-trifluorophenyl)-4,5,6,7-tetrahydro-4,7-epoxyisoindole-1,3-diol?
The InChIKey is AXGKLVJCZKXRTP-AOOOYVTPSA-N. The full InChI is InChI=1S/C14H10F3NO3/c15-5-3-7(17)8(4-6(5)16)18-13(19)11-9-1-2-10(21-9)12(11)14(18)20/h3-4,9-10,19-20H,1-2H2/t9-,10+.
What are the key properties of (4R,7S)-2-(2,4,5-trifluorophenyl)-4,5,6,7-tetrahydro-4,7-epoxyisoindole-1,3-diol?
(4R,7S)-2-(2,4,5-trifluorophenyl)-4,5,6,7-tetrahydro-4,7-epoxyisoindole-1,3-diol has a molecular weight of 297.23 g/mol, XLogP of 3.21, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,7S)-2-(2,4,5-trifluorophenyl)-4,5,6,7-tetrahydro-4,7-epoxyisoindole-1,3-diol is sourced from PubChem (CID 90755900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).