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

C23H29FN2O2 — CID 44561020

IUPAC(7R,9S)-7-[[(3S,4S)-4-(4-fluoro-2-methylphenyl)-3-hydroxypiperidin-1-yl]methyl]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-ol
SMILESCc1cc(F)ccc1[C@@H]1CCN(C[C@@H]2CCc3cccnc3[C@@H](O)C2)C[C@H]1O
InChIInChI=1S/C23H29FN2O2/c1-15-11-18(24)6-7-19(15)20-8-10-26(14-22(20)28)13-16-4-5-17-3-2-9-25-23(17)21(27)12-16/h2-3,6-7,9,11,16,20-22,27-28H,4-5,8,10,12-14H2,1H3/t16-,20+,21+,22-/m1/s1
InChIKeyRWXTYWYNQMAVCA-YPVJZLTNSA-N
MW384.50 g/mol
LogP3.37
Rot. Bonds3

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

(7R,9S)-7-[[(3S,4S)-4-(4-fluoro-2-methylphenyl)-3-hydroxypiperidin-1-yl]methyl]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-ol (PubChem CID 44561020) has the molecular formula C23H29FN2O2 and a molecular weight of 384.50 g/mol. Its IUPAC name is (7R,9S)-7-[[(3S,4S)-4-(4-fluoro-2-methylphenyl)-3-hydroxypiperidin-1-yl]methyl]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-ol.

Molecular Properties

Compound Name(7R,9S)-7-[[(3S,4S)-4-(4-fluoro-2-methylphenyl)-3-hydroxypiperidin-1-yl]methyl]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-ol
PubChem CID44561020
Molecular FormulaC23H29FN2O2
Molecular Weight384.50 g/mol
Exact Mass384.22
IUPAC Name(7R,9S)-7-[[(3S,4S)-4-(4-fluoro-2-methylphenyl)-3-hydroxypiperidin-1-yl]methyl]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-ol
SMILESCc1cc(F)ccc1[C@@H]1CCN(C[C@@H]2CCc3cccnc3[C@@H](O)C2)C[C@H]1O
InChIInChI=1S/C23H29FN2O2/c1-15-11-18(24)6-7-19(15)20-8-10-26(14-22(20)28)13-16-4-5-17-3-2-9-25-23(17)21(27)12-16/h2-3,6-7,9,11,16,20-22,27-28H,4-5,8,10,12-14H2,1H3/t16-,20+,21+,22-/m1/s1
InChIKeyRWXTYWYNQMAVCA-YPVJZLTNSA-N
XLogP3.37
TPSA56.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.50
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Related Compounds

Pirmenol
CID 65502
Alpha,alpha-diphenyl-2-pyridinemethanol
CID 223294
1-Benzhydryl-4-(pyridin-2-yl)piperidin-4-ol
CID 10427620
2-Morpholin-4-yl-1-phenyl-1-pyridin-2-ylethanol
CID 5303332
Isoquinolin-1-yl(phenyl)methanol
CID 2789853
Doxylamine alcohol
CID 86883
Phenyl(pyridin-2-yl)methanol
CID 315585
Pirmenol Hydrochloride
CID 65501
(7R,9S)-7-((4-(2,6-dichlorophenyl)piperidin-1-yl)methyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-ol
CID 24894426
(2-Methylphenyl)(2-pyridinyl)methanol
CID 5143164
3-(4-Pyridin-2-yl-phenyl)-1-aza-bicyclo[2.2.2]octan-3-ol
CID 9838609
(+)-5-Hydroxy-3-piperidin-1-yl-5H-benzo[4,5]cyclohepta[1,2-b]pyridine-9-carbonitrile
CID 10313748

Frequently Asked Questions

What is the IUPAC name of (7R,9S)-7-[[(3S,4S)-4-(4-fluoro-2-methylphenyl)-3-hydroxypiperidin-1-yl]methyl]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-ol?
The IUPAC name of (7R,9S)-7-[[(3S,4S)-4-(4-fluoro-2-methylphenyl)-3-hydroxypiperidin-1-yl]methyl]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-ol (CID 44561020) is (7R,9S)-7-[[(3S,4S)-4-(4-fluoro-2-methylphenyl)-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-[[(3S,4S)-4-(4-fluoro-2-methylphenyl)-3-hydroxypiperidin-1-yl]methyl]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-ol?
The canonical SMILES for (7R,9S)-7-[[(3S,4S)-4-(4-fluoro-2-methylphenyl)-3-hydroxypiperidin-1-yl]methyl]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-ol is Cc1cc(F)ccc1[C@@H]1CCN(C[C@@H]2CCc3cccnc3[C@@H](O)C2)C[C@H]1O.
What is the InChIKey of (7R,9S)-7-[[(3S,4S)-4-(4-fluoro-2-methylphenyl)-3-hydroxypiperidin-1-yl]methyl]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-ol?
The InChIKey is RWXTYWYNQMAVCA-YPVJZLTNSA-N. The full InChI is InChI=1S/C23H29FN2O2/c1-15-11-18(24)6-7-19(15)20-8-10-26(14-22(20)28)13-16-4-5-17-3-2-9-25-23(17)21(27)12-16/h2-3,6-7,9,11,16,20-22,27-28H,4-5,8,10,12-14H2,1H3/t16-,20+,21+,22-/m1/s1.
What are the key properties of (7R,9S)-7-[[(3S,4S)-4-(4-fluoro-2-methylphenyl)-3-hydroxypiperidin-1-yl]methyl]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-ol?
(7R,9S)-7-[[(3S,4S)-4-(4-fluoro-2-methylphenyl)-3-hydroxypiperidin-1-yl]methyl]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-ol has a molecular weight of 384.50 g/mol, XLogP of 3.37, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7R,9S)-7-[[(3S,4S)-4-(4-fluoro-2-methylphenyl)-3-hydroxypiperidin-1-yl]methyl]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-ol is sourced from PubChem (CID 44561020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).