(4R,6R)-6-[2-[1-(4-fluorophenyl)-3-methyl-4,5,6,7-tetrahydroisoindol-2-yl]ethyl]-4-hydroxyoxan-2-one

C22H26FNO3 — CID 54515275

IUPAC(4R,6R)-6-[2-[1-(4-fluorophenyl)-3-methyl-4,5,6,7-tetrahydroisoindol-2-yl]ethyl]-4-hydroxyoxan-2-one
SMILESCc1c2c(c(-c3ccc(F)cc3)n1CC[C@@H]1C[C@@H](O)CC(=O)O1)CCCC2
InChIInChI=1S/C22H26FNO3/c1-14-19-4-2-3-5-20(19)22(15-6-8-16(23)9-7-15)24(14)11-10-18-12-17(25)13-21(26)27-18/h6-9,17-18,25H,2-5,10-13H2,1H3/t17-,18-/m1/s1
InChIKeyYLZQZLZZYQZWQY-QZTJIDSGSA-N
MW371.45 g/mol
LogP3.94
Rot. Bonds4

About (4R,6R)-6-[2-[1-(4-fluorophenyl)-3-methyl-4,5,6,7-tetrahydroisoindol-2-yl]ethyl]-4-hydroxyoxan-2-one

(4R,6R)-6-[2-[1-(4-fluorophenyl)-3-methyl-4,5,6,7-tetrahydroisoindol-2-yl]ethyl]-4-hydroxyoxan-2-one (PubChem CID 54515275) has the molecular formula C22H26FNO3 and a molecular weight of 371.45 g/mol. Its IUPAC name is (4R,6R)-6-[2-[1-(4-fluorophenyl)-3-methyl-4,5,6,7-tetrahydroisoindol-2-yl]ethyl]-4-hydroxyoxan-2-one.

Molecular Properties

Compound Name(4R,6R)-6-[2-[1-(4-fluorophenyl)-3-methyl-4,5,6,7-tetrahydroisoindol-2-yl]ethyl]-4-hydroxyoxan-2-one
PubChem CID54515275
Molecular FormulaC22H26FNO3
Molecular Weight371.45 g/mol
Exact Mass371.19
IUPAC Name(4R,6R)-6-[2-[1-(4-fluorophenyl)-3-methyl-4,5,6,7-tetrahydroisoindol-2-yl]ethyl]-4-hydroxyoxan-2-one
SMILESCc1c2c(c(-c3ccc(F)cc3)n1CC[C@@H]1C[C@@H](O)CC(=O)O1)CCCC2
InChIInChI=1S/C22H26FNO3/c1-14-19-4-2-3-5-20(19)22(15-6-8-16(23)9-7-15)24(14)11-10-18-12-17(25)13-21(26)27-18/h6-9,17-18,25H,2-5,10-13H2,1H3/t17-,18-/m1/s1
InChIKeyYLZQZLZZYQZWQY-QZTJIDSGSA-N
XLogP3.94
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.45
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4R,6R)-6-[2-[1-(4-fluorophenyl)-3-methyl-4,5,6,7-tetrahydroisoindol-2-yl]ethyl]-4-hydroxyoxan-2-one?
The IUPAC name of (4R,6R)-6-[2-[1-(4-fluorophenyl)-3-methyl-4,5,6,7-tetrahydroisoindol-2-yl]ethyl]-4-hydroxyoxan-2-one (CID 54515275) is (4R,6R)-6-[2-[1-(4-fluorophenyl)-3-methyl-4,5,6,7-tetrahydroisoindol-2-yl]ethyl]-4-hydroxyoxan-2-one.
What is the SMILES notation for (4R,6R)-6-[2-[1-(4-fluorophenyl)-3-methyl-4,5,6,7-tetrahydroisoindol-2-yl]ethyl]-4-hydroxyoxan-2-one?
The canonical SMILES for (4R,6R)-6-[2-[1-(4-fluorophenyl)-3-methyl-4,5,6,7-tetrahydroisoindol-2-yl]ethyl]-4-hydroxyoxan-2-one is Cc1c2c(c(-c3ccc(F)cc3)n1CC[C@@H]1C[C@@H](O)CC(=O)O1)CCCC2.
What is the InChIKey of (4R,6R)-6-[2-[1-(4-fluorophenyl)-3-methyl-4,5,6,7-tetrahydroisoindol-2-yl]ethyl]-4-hydroxyoxan-2-one?
The InChIKey is YLZQZLZZYQZWQY-QZTJIDSGSA-N. The full InChI is InChI=1S/C22H26FNO3/c1-14-19-4-2-3-5-20(19)22(15-6-8-16(23)9-7-15)24(14)11-10-18-12-17(25)13-21(26)27-18/h6-9,17-18,25H,2-5,10-13H2,1H3/t17-,18-/m1/s1.
What are the key properties of (4R,6R)-6-[2-[1-(4-fluorophenyl)-3-methyl-4,5,6,7-tetrahydroisoindol-2-yl]ethyl]-4-hydroxyoxan-2-one?
(4R,6R)-6-[2-[1-(4-fluorophenyl)-3-methyl-4,5,6,7-tetrahydroisoindol-2-yl]ethyl]-4-hydroxyoxan-2-one has a molecular weight of 371.45 g/mol, XLogP of 3.94, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,6R)-6-[2-[1-(4-fluorophenyl)-3-methyl-4,5,6,7-tetrahydroisoindol-2-yl]ethyl]-4-hydroxyoxan-2-one is sourced from PubChem (CID 54515275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).