(7R,9S)-7-[[(3R,4R)-4-(2-chloro-4-fluorophenyl)-3-hydroxypiperidin-1-yl]methyl]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-ol

C22H26ClFN2O2 — CID 11188910

IUPAC(7R,9S)-7-[[(3R,4R)-4-(2-chloro-4-fluorophenyl)-3-hydroxypiperidin-1-yl]methyl]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-ol
SMILESO[C@H]1C[C@H](CN2CC[C@H](c3ccc(F)cc3Cl)[C@@H](O)C2)CCc2cccnc21
InChIInChI=1S/C22H26ClFN2O2/c23-19-11-16(24)5-6-17(19)18-7-9-26(13-21(18)28)12-14-3-4-15-2-1-8-25-22(15)20(27)10-14/h1-2,5-6,8,11,14,18,20-21,27-28H,3-4,7,9-10,12-13H2/t14-,18-,20+,21+/m1/s1
InChIKeyADMTUTZDAMUJSX-PZQWHJIPSA-N
MW404.91 g/mol
LogP3.71
Rot. Bonds3

About (7R,9S)-7-[[(3R,4R)-4-(2-chloro-4-fluorophenyl)-3-hydroxypiperidin-1-yl]methyl]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-ol

(7R,9S)-7-[[(3R,4R)-4-(2-chloro-4-fluorophenyl)-3-hydroxypiperidin-1-yl]methyl]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-ol (PubChem CID 11188910) has the molecular formula C22H26ClFN2O2 and a molecular weight of 404.91 g/mol. Its IUPAC name is (7R,9S)-7-[[(3R,4R)-4-(2-chloro-4-fluorophenyl)-3-hydroxypiperidin-1-yl]methyl]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-ol.

Molecular Properties

Compound Name(7R,9S)-7-[[(3R,4R)-4-(2-chloro-4-fluorophenyl)-3-hydroxypiperidin-1-yl]methyl]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-ol
PubChem CID11188910
Molecular FormulaC22H26ClFN2O2
Molecular Weight404.91 g/mol
Exact Mass404.17
IUPAC Name(7R,9S)-7-[[(3R,4R)-4-(2-chloro-4-fluorophenyl)-3-hydroxypiperidin-1-yl]methyl]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-ol
SMILESO[C@H]1C[C@H](CN2CC[C@H](c3ccc(F)cc3Cl)[C@@H](O)C2)CCc2cccnc21
InChIInChI=1S/C22H26ClFN2O2/c23-19-11-16(24)5-6-17(19)18-7-9-26(13-21(18)28)12-14-3-4-15-2-1-8-25-22(15)20(27)10-14/h1-2,5-6,8,11,14,18,20-21,27-28H,3-4,7,9-10,12-13H2/t14-,18-,20+,21+/m1/s1
InChIKeyADMTUTZDAMUJSX-PZQWHJIPSA-N
XLogP3.71
TPSA56.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.91
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (7R,9S)-7-[[(3R,4R)-4-(2-chloro-4-fluorophenyl)-3-hydroxypiperidin-1-yl]methyl]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7R,9S)-7-[[(3R,4R)-4-(2-chloro-4-fluorophenyl)-3-hydroxypiperidin-1-yl]methyl]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-ol?
The IUPAC name of (7R,9S)-7-[[(3R,4R)-4-(2-chloro-4-fluorophenyl)-3-hydroxypiperidin-1-yl]methyl]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-ol (CID 11188910) is (7R,9S)-7-[[(3R,4R)-4-(2-chloro-4-fluorophenyl)-3-hydroxypiperidin-1-yl]methyl]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-ol.
What is the SMILES notation for (7R,9S)-7-[[(3R,4R)-4-(2-chloro-4-fluorophenyl)-3-hydroxypiperidin-1-yl]methyl]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-ol?
The canonical SMILES for (7R,9S)-7-[[(3R,4R)-4-(2-chloro-4-fluorophenyl)-3-hydroxypiperidin-1-yl]methyl]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-ol is O[C@H]1C[C@H](CN2CC[C@H](c3ccc(F)cc3Cl)[C@@H](O)C2)CCc2cccnc21.
What is the InChIKey of (7R,9S)-7-[[(3R,4R)-4-(2-chloro-4-fluorophenyl)-3-hydroxypiperidin-1-yl]methyl]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-ol?
The InChIKey is ADMTUTZDAMUJSX-PZQWHJIPSA-N. The full InChI is InChI=1S/C22H26ClFN2O2/c23-19-11-16(24)5-6-17(19)18-7-9-26(13-21(18)28)12-14-3-4-15-2-1-8-25-22(15)20(27)10-14/h1-2,5-6,8,11,14,18,20-21,27-28H,3-4,7,9-10,12-13H2/t14-,18-,20+,21+/m1/s1.
What are the key properties of (7R,9S)-7-[[(3R,4R)-4-(2-chloro-4-fluorophenyl)-3-hydroxypiperidin-1-yl]methyl]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-ol?
(7R,9S)-7-[[(3R,4R)-4-(2-chloro-4-fluorophenyl)-3-hydroxypiperidin-1-yl]methyl]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-ol has a molecular weight of 404.91 g/mol, XLogP of 3.71, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7R,9S)-7-[[(3R,4R)-4-(2-chloro-4-fluorophenyl)-3-hydroxypiperidin-1-yl]methyl]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-ol is sourced from PubChem (CID 11188910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).