5-[(4S,5S,7R)-5-fluoro-1,3,6,6-tetrahydroxy-4,7-dimethyl-5H-4,7-epoxyisoindol-2-yl]quinoline-8-carbonitrile

C20H16FN3O5 — CID 91285169

IUPAC5-[(4S,5S,7R)-5-fluoro-1,3,6,6-tetrahydroxy-4,7-dimethyl-5H-4,7-epoxyisoindol-2-yl]quinoline-8-carbonitrile
SMILESC[C@]12O[C@](C)(c3c1c(O)n(-c1ccc(C#N)c4ncccc14)c3O)C(O)(O)[C@H]2F
InChIInChI=1S/C20H16FN3O5/c1-18-12-13(19(2,29-18)20(27,28)17(18)21)16(26)24(15(12)25)11-6-5-9(8-22)14-10(11)4-3-7-23-14/h3-7,17,25-28H,1-2H3/t17-,18-,19+/m0/s1
InChIKeyVEWAJGNCTHUFFH-GBESFXJTSA-N
MW397.36 g/mol
LogP1.80
Rot. Bonds1

About 5-[(4S,5S,7R)-5-fluoro-1,3,6,6-tetrahydroxy-4,7-dimethyl-5H-4,7-epoxyisoindol-2-yl]quinoline-8-carbonitrile

5-[(4S,5S,7R)-5-fluoro-1,3,6,6-tetrahydroxy-4,7-dimethyl-5H-4,7-epoxyisoindol-2-yl]quinoline-8-carbonitrile (PubChem CID 91285169) has the molecular formula C20H16FN3O5 and a molecular weight of 397.36 g/mol. Its IUPAC name is 5-[(4S,5S,7R)-5-fluoro-1,3,6,6-tetrahydroxy-4,7-dimethyl-5H-4,7-epoxyisoindol-2-yl]quinoline-8-carbonitrile.

Molecular Properties

Compound Name5-[(4S,5S,7R)-5-fluoro-1,3,6,6-tetrahydroxy-4,7-dimethyl-5H-4,7-epoxyisoindol-2-yl]quinoline-8-carbonitrile
PubChem CID91285169
Molecular FormulaC20H16FN3O5
Molecular Weight397.36 g/mol
Exact Mass397.11
IUPAC Name5-[(4S,5S,7R)-5-fluoro-1,3,6,6-tetrahydroxy-4,7-dimethyl-5H-4,7-epoxyisoindol-2-yl]quinoline-8-carbonitrile
SMILESC[C@]12O[C@](C)(c3c1c(O)n(-c1ccc(C#N)c4ncccc14)c3O)C(O)(O)[C@H]2F
InChIInChI=1S/C20H16FN3O5/c1-18-12-13(19(2,29-18)20(27,28)17(18)21)16(26)24(15(12)25)11-6-5-9(8-22)14-10(11)4-3-7-23-14/h3-7,17,25-28H,1-2H3/t17-,18-,19+/m0/s1
InChIKeyVEWAJGNCTHUFFH-GBESFXJTSA-N
XLogP1.80
TPSA131.76 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.36
LogP ≤ 51.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

5-[(4S,5R,7S)-7-[2-(3-fluorophenoxy)ethyl]-1,3,5-trihydroxy-4-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]quinoline-8-carbonitrile
CID 90715538
(4S,7R)-4,7-dimethyl-2-[8-(trifluoromethyl)quinolin-4-yl]-5,6-dihydro-4,7-epoxyisoindole-1,3-diol
CID 90766987
5-[(4R,5S,7R)-1,3,5-trihydroxy-4-methyl-7-[2-[6-(trifluoromethyl)pyrimidin-4-yl]oxyethyl]-5,6-dihydro-4,7-epoxyisoindol-2-yl]quinoline-8-carbonitrile
CID 90786060
5-[(4S,5R,7S)-7-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-1,3,5-trihydroxy-4-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]quinoline-8-carbonitrile
CID 90815615
4-[(4S,5R,7S)-1,3,5-trihydroxy-4-methyl-7-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-5,6-dihydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile
CID 91000700
5-[(4S,7S)-1,3,5-trihydroxy-4-methyl-7-[2-[6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]ethyl]-5,6-dihydro-4,7-epoxyisoindol-2-yl]quinoline-8-carbonitrile
CID 91168132
4-[(4R,5S,7R)-1,3,5-trihydroxy-4-methyl-7-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-5,6-dihydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile
CID 91224704
5-[(4S,5R,7S)-1,3,5-trihydroxy-4-methyl-7-[2-[6-(trifluoromethyl)pyrimidin-4-yl]oxyethyl]-5,6-dihydro-4,7-epoxyisoindol-2-yl]quinoline-8-carbonitrile
CID 91288095
5-[(4S,5R,7S)-7-[2-(4-fluorophenoxy)ethyl]-1,3,5-trihydroxy-4-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]quinoline-8-carbonitrile
CID 91424873
5-[(4R,5S,7R)-1,3,5-trihydroxy-4-methyl-7-[2-[6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]ethyl]-5,6-dihydro-4,7-epoxyisoindol-2-yl]quinoline-8-carbonitrile
CID 91501961
5-[(4S,5R,7S)-1,3,5-trihydroxy-4-methyl-7-[2-[6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]ethyl]-5,6-dihydro-4,7-epoxyisoindol-2-yl]quinoline-8-carbonitrile
CID 91575810
3-methyl-5-[(4S,5R,7S)-1,3,5-trihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]pyridine-2-carbonitrile
CID 90724990

Frequently Asked Questions

What is the IUPAC name of 5-[(4S,5S,7R)-5-fluoro-1,3,6,6-tetrahydroxy-4,7-dimethyl-5H-4,7-epoxyisoindol-2-yl]quinoline-8-carbonitrile?
The IUPAC name of 5-[(4S,5S,7R)-5-fluoro-1,3,6,6-tetrahydroxy-4,7-dimethyl-5H-4,7-epoxyisoindol-2-yl]quinoline-8-carbonitrile (CID 91285169) is 5-[(4S,5S,7R)-5-fluoro-1,3,6,6-tetrahydroxy-4,7-dimethyl-5H-4,7-epoxyisoindol-2-yl]quinoline-8-carbonitrile.
What is the SMILES notation for 5-[(4S,5S,7R)-5-fluoro-1,3,6,6-tetrahydroxy-4,7-dimethyl-5H-4,7-epoxyisoindol-2-yl]quinoline-8-carbonitrile?
The canonical SMILES for 5-[(4S,5S,7R)-5-fluoro-1,3,6,6-tetrahydroxy-4,7-dimethyl-5H-4,7-epoxyisoindol-2-yl]quinoline-8-carbonitrile is C[C@]12O[C@](C)(c3c1c(O)n(-c1ccc(C#N)c4ncccc14)c3O)C(O)(O)[C@H]2F.
What is the InChIKey of 5-[(4S,5S,7R)-5-fluoro-1,3,6,6-tetrahydroxy-4,7-dimethyl-5H-4,7-epoxyisoindol-2-yl]quinoline-8-carbonitrile?
The InChIKey is VEWAJGNCTHUFFH-GBESFXJTSA-N. The full InChI is InChI=1S/C20H16FN3O5/c1-18-12-13(19(2,29-18)20(27,28)17(18)21)16(26)24(15(12)25)11-6-5-9(8-22)14-10(11)4-3-7-23-14/h3-7,17,25-28H,1-2H3/t17-,18-,19+/m0/s1.
What are the key properties of 5-[(4S,5S,7R)-5-fluoro-1,3,6,6-tetrahydroxy-4,7-dimethyl-5H-4,7-epoxyisoindol-2-yl]quinoline-8-carbonitrile?
5-[(4S,5S,7R)-5-fluoro-1,3,6,6-tetrahydroxy-4,7-dimethyl-5H-4,7-epoxyisoindol-2-yl]quinoline-8-carbonitrile has a molecular weight of 397.36 g/mol, XLogP of 1.80, 1 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4S,5S,7R)-5-fluoro-1,3,6,6-tetrahydroxy-4,7-dimethyl-5H-4,7-epoxyisoindol-2-yl]quinoline-8-carbonitrile is sourced from PubChem (CID 91285169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).