(6R,8S)-6-[[(3R,4R)-4-(2-chloro-4-fluorophenyl)-3-hydroxypiperidin-1-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-ol

C21H24ClFN2O2 — CID 11326750

IUPAC(6R,8S)-6-[[(3R,4R)-4-(2-chloro-4-fluorophenyl)-3-hydroxypiperidin-1-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-ol
SMILESO[C@H]1C[C@H](CN2CC[C@H](c3ccc(F)cc3Cl)[C@@H](O)C2)Cc2cccnc21
InChIInChI=1S/C21H24ClFN2O2/c22-18-10-15(23)3-4-16(18)17-5-7-25(12-20(17)27)11-13-8-14-2-1-6-24-21(14)19(26)9-13/h1-4,6,10,13,17,19-20,26-27H,5,7-9,11-12H2/t13-,17-,19+,20+/m1/s1
InChIKeyJWRFFRGIXWVGLV-PTLICHBZSA-N
MW390.89 g/mol
LogP3.32
Rot. Bonds3

About (6R,8S)-6-[[(3R,4R)-4-(2-chloro-4-fluorophenyl)-3-hydroxypiperidin-1-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-ol

(6R,8S)-6-[[(3R,4R)-4-(2-chloro-4-fluorophenyl)-3-hydroxypiperidin-1-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-ol (PubChem CID 11326750) has the molecular formula C21H24ClFN2O2 and a molecular weight of 390.89 g/mol. Its IUPAC name is (6R,8S)-6-[[(3R,4R)-4-(2-chloro-4-fluorophenyl)-3-hydroxypiperidin-1-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-ol.

Molecular Properties

Compound Name(6R,8S)-6-[[(3R,4R)-4-(2-chloro-4-fluorophenyl)-3-hydroxypiperidin-1-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-ol
PubChem CID11326750
Molecular FormulaC21H24ClFN2O2
Molecular Weight390.89 g/mol
Exact Mass390.15
IUPAC Name(6R,8S)-6-[[(3R,4R)-4-(2-chloro-4-fluorophenyl)-3-hydroxypiperidin-1-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-ol
SMILESO[C@H]1C[C@H](CN2CC[C@H](c3ccc(F)cc3Cl)[C@@H](O)C2)Cc2cccnc21
InChIInChI=1S/C21H24ClFN2O2/c22-18-10-15(23)3-4-16(18)17-5-7-25(12-20(17)27)11-13-8-14-2-1-6-24-21(14)19(26)9-13/h1-4,6,10,13,17,19-20,26-27H,5,7-9,11-12H2/t13-,17-,19+,20+/m1/s1
InChIKeyJWRFFRGIXWVGLV-PTLICHBZSA-N
XLogP3.32
TPSA56.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.89
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (6R,8S)-6-[[(3R,4R)-4-(2-chloro-4-fluorophenyl)-3-hydroxypiperidin-1-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-ol?
The IUPAC name of (6R,8S)-6-[[(3R,4R)-4-(2-chloro-4-fluorophenyl)-3-hydroxypiperidin-1-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-ol (CID 11326750) is (6R,8S)-6-[[(3R,4R)-4-(2-chloro-4-fluorophenyl)-3-hydroxypiperidin-1-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-ol.
What is the SMILES notation for (6R,8S)-6-[[(3R,4R)-4-(2-chloro-4-fluorophenyl)-3-hydroxypiperidin-1-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-ol?
The canonical SMILES for (6R,8S)-6-[[(3R,4R)-4-(2-chloro-4-fluorophenyl)-3-hydroxypiperidin-1-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-ol is O[C@H]1C[C@H](CN2CC[C@H](c3ccc(F)cc3Cl)[C@@H](O)C2)Cc2cccnc21.
What is the InChIKey of (6R,8S)-6-[[(3R,4R)-4-(2-chloro-4-fluorophenyl)-3-hydroxypiperidin-1-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-ol?
The InChIKey is JWRFFRGIXWVGLV-PTLICHBZSA-N. The full InChI is InChI=1S/C21H24ClFN2O2/c22-18-10-15(23)3-4-16(18)17-5-7-25(12-20(17)27)11-13-8-14-2-1-6-24-21(14)19(26)9-13/h1-4,6,10,13,17,19-20,26-27H,5,7-9,11-12H2/t13-,17-,19+,20+/m1/s1.
What are the key properties of (6R,8S)-6-[[(3R,4R)-4-(2-chloro-4-fluorophenyl)-3-hydroxypiperidin-1-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-ol?
(6R,8S)-6-[[(3R,4R)-4-(2-chloro-4-fluorophenyl)-3-hydroxypiperidin-1-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-ol has a molecular weight of 390.89 g/mol, XLogP of 3.32, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,8S)-6-[[(3R,4R)-4-(2-chloro-4-fluorophenyl)-3-hydroxypiperidin-1-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-ol is sourced from PubChem (CID 11326750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).