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

C27H22FN3O5 — CID 90715538

IUPAC5-[(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
SMILESC[C@@]12O[C@@](CCOc3cccc(F)c3)(C[C@H]1O)c1c2c(O)n(-c2ccc(C#N)c3ncccc23)c1O
InChIInChI=1S/C27H22FN3O5/c1-26-20(32)13-27(36-26,9-11-35-17-5-2-4-16(28)12-17)22-21(26)24(33)31(25(22)34)19-8-7-15(14-29)23-18(19)6-3-10-30-23/h2-8,10,12,20,32-34H,9,11,13H2,1H3/t20-,26-,27+/m1/s1
InChIKeyJQHRVVNFCQTVCH-UIFDUCBYSA-N
MW487.49 g/mol
LogP4.12
Rot. Bonds5

About 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

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 (PubChem CID 90715538) has the molecular formula C27H22FN3O5 and a molecular weight of 487.49 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[(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
PubChem CID90715538
Molecular FormulaC27H22FN3O5
Molecular Weight487.49 g/mol
Exact Mass487.15
IUPAC Name5-[(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
SMILESC[C@@]12O[C@@](CCOc3cccc(F)c3)(C[C@H]1O)c1c2c(O)n(-c2ccc(C#N)c3ncccc23)c1O
InChIInChI=1S/C27H22FN3O5/c1-26-20(32)13-27(36-26,9-11-35-17-5-2-4-16(28)12-17)22-21(26)24(33)31(25(22)34)19-8-7-15(14-29)23-18(19)6-3-10-30-23/h2-8,10,12,20,32-34H,9,11,13H2,1H3/t20-,26-,27+/m1/s1
InChIKeyJQHRVVNFCQTVCH-UIFDUCBYSA-N
XLogP4.12
TPSA120.76 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.49
LogP ≤ 54.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@@]12O[C@@](CCOc3cccc(F)c3)(C[C@H]1O)c1c2c(O)n(-c2ccc(C#N)c3ncccc23)c1O.
What is the InChIKey of 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?
The InChIKey is JQHRVVNFCQTVCH-UIFDUCBYSA-N. The full InChI is InChI=1S/C27H22FN3O5/c1-26-20(32)13-27(36-26,9-11-35-17-5-2-4-16(28)12-17)22-21(26)24(33)31(25(22)34)19-8-7-15(14-29)23-18(19)6-3-10-30-23/h2-8,10,12,20,32-34H,9,11,13H2,1H3/t20-,26-,27+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 487.49 g/mol, XLogP of 4.12, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 90715538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).