5-[(4S,7R)-1,3-dihydroxy-4,5,6,7-tetrahydro-4,7-epoxyisoindol-2-yl]-2-fluorobenzonitrile

C15H11FN2O3 — CID 90852053

IUPAC5-[(4S,7R)-1,3-dihydroxy-4,5,6,7-tetrahydro-4,7-epoxyisoindol-2-yl]-2-fluorobenzonitrile
SMILESN#Cc1cc(-n2c(O)c3c(c2O)[C@H]2CC[C@@H]3O2)ccc1F
InChIInChI=1S/C15H11FN2O3/c16-9-2-1-8(5-7(9)6-17)18-14(19)12-10-3-4-11(21-10)13(12)15(18)20/h1-2,5,10-11,19-20H,3-4H2/t10-,11+
InChIKeyKICOHXHDTRBGDO-PHIMTYICSA-N
MW286.26 g/mol
LogP2.81
Rot. Bonds1

About 5-[(4S,7R)-1,3-dihydroxy-4,5,6,7-tetrahydro-4,7-epoxyisoindol-2-yl]-2-fluorobenzonitrile

5-[(4S,7R)-1,3-dihydroxy-4,5,6,7-tetrahydro-4,7-epoxyisoindol-2-yl]-2-fluorobenzonitrile (PubChem CID 90852053) has the molecular formula C15H11FN2O3 and a molecular weight of 286.26 g/mol. Its IUPAC name is 5-[(4S,7R)-1,3-dihydroxy-4,5,6,7-tetrahydro-4,7-epoxyisoindol-2-yl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name5-[(4S,7R)-1,3-dihydroxy-4,5,6,7-tetrahydro-4,7-epoxyisoindol-2-yl]-2-fluorobenzonitrile
PubChem CID90852053
Molecular FormulaC15H11FN2O3
Molecular Weight286.26 g/mol
Exact Mass286.08
IUPAC Name5-[(4S,7R)-1,3-dihydroxy-4,5,6,7-tetrahydro-4,7-epoxyisoindol-2-yl]-2-fluorobenzonitrile
SMILESN#Cc1cc(-n2c(O)c3c(c2O)[C@H]2CC[C@@H]3O2)ccc1F
InChIInChI=1S/C15H11FN2O3/c16-9-2-1-8(5-7(9)6-17)18-14(19)12-10-3-4-11(21-10)13(12)15(18)20/h1-2,5,10-11,19-20H,3-4H2/t10-,11+
InChIKeyKICOHXHDTRBGDO-PHIMTYICSA-N
XLogP2.81
TPSA78.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.26
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(4S,7R)-1,3-dihydroxy-4,5,6,7-tetrahydro-4,7-epoxyisoindol-2-yl]-2-fluorobenzonitrile?
The IUPAC name of 5-[(4S,7R)-1,3-dihydroxy-4,5,6,7-tetrahydro-4,7-epoxyisoindol-2-yl]-2-fluorobenzonitrile (CID 90852053) is 5-[(4S,7R)-1,3-dihydroxy-4,5,6,7-tetrahydro-4,7-epoxyisoindol-2-yl]-2-fluorobenzonitrile.
What is the SMILES notation for 5-[(4S,7R)-1,3-dihydroxy-4,5,6,7-tetrahydro-4,7-epoxyisoindol-2-yl]-2-fluorobenzonitrile?
The canonical SMILES for 5-[(4S,7R)-1,3-dihydroxy-4,5,6,7-tetrahydro-4,7-epoxyisoindol-2-yl]-2-fluorobenzonitrile is N#Cc1cc(-n2c(O)c3c(c2O)[C@H]2CC[C@@H]3O2)ccc1F.
What is the InChIKey of 5-[(4S,7R)-1,3-dihydroxy-4,5,6,7-tetrahydro-4,7-epoxyisoindol-2-yl]-2-fluorobenzonitrile?
The InChIKey is KICOHXHDTRBGDO-PHIMTYICSA-N. The full InChI is InChI=1S/C15H11FN2O3/c16-9-2-1-8(5-7(9)6-17)18-14(19)12-10-3-4-11(21-10)13(12)15(18)20/h1-2,5,10-11,19-20H,3-4H2/t10-,11+.
What are the key properties of 5-[(4S,7R)-1,3-dihydroxy-4,5,6,7-tetrahydro-4,7-epoxyisoindol-2-yl]-2-fluorobenzonitrile?
5-[(4S,7R)-1,3-dihydroxy-4,5,6,7-tetrahydro-4,7-epoxyisoindol-2-yl]-2-fluorobenzonitrile has a molecular weight of 286.26 g/mol, XLogP of 2.81, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4S,7R)-1,3-dihydroxy-4,5,6,7-tetrahydro-4,7-epoxyisoindol-2-yl]-2-fluorobenzonitrile is sourced from PubChem (CID 90852053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).