(2R)-1-(azepan-1-yl)-3-[4-chloro-2-[(4-fluoropiperidin-1-yl)methyl]phenoxy]propan-2-ol

C21H32ClFN2O2 — CID 97270084

IUPAC(2R)-1-(azepan-1-yl)-3-[4-chloro-2-[(4-fluoropiperidin-1-yl)methyl]phenoxy]propan-2-ol
SMILESO[C@@H](COc1ccc(Cl)cc1CN1CCC(F)CC1)CN1CCCCCC1
InChIInChI=1S/C21H32ClFN2O2/c22-18-5-6-21(17(13-18)14-25-11-7-19(23)8-12-25)27-16-20(26)15-24-9-3-1-2-4-10-24/h5-6,13,19-20,26H,1-4,7-12,14-16H2/t20-/m1/s1
InChIKeyIMGQXKGYFFACTO-HXUWFJFHSA-N
MW398.95 g/mol
LogP3.89
Rot. Bonds7

About (2R)-1-(azepan-1-yl)-3-[4-chloro-2-[(4-fluoropiperidin-1-yl)methyl]phenoxy]propan-2-ol

(2R)-1-(azepan-1-yl)-3-[4-chloro-2-[(4-fluoropiperidin-1-yl)methyl]phenoxy]propan-2-ol (PubChem CID 97270084) has the molecular formula C21H32ClFN2O2 and a molecular weight of 398.95 g/mol. Its IUPAC name is (2R)-1-(azepan-1-yl)-3-[4-chloro-2-[(4-fluoropiperidin-1-yl)methyl]phenoxy]propan-2-ol.

Molecular Properties

Compound Name(2R)-1-(azepan-1-yl)-3-[4-chloro-2-[(4-fluoropiperidin-1-yl)methyl]phenoxy]propan-2-ol
PubChem CID97270084
Molecular FormulaC21H32ClFN2O2
Molecular Weight398.95 g/mol
Exact Mass398.21
IUPAC Name(2R)-1-(azepan-1-yl)-3-[4-chloro-2-[(4-fluoropiperidin-1-yl)methyl]phenoxy]propan-2-ol
SMILESO[C@@H](COc1ccc(Cl)cc1CN1CCC(F)CC1)CN1CCCCCC1
InChIInChI=1S/C21H32ClFN2O2/c22-18-5-6-21(17(13-18)14-25-11-7-19(23)8-12-25)27-16-20(26)15-24-9-3-1-2-4-10-24/h5-6,13,19-20,26H,1-4,7-12,14-16H2/t20-/m1/s1
InChIKeyIMGQXKGYFFACTO-HXUWFJFHSA-N
XLogP3.89
TPSA35.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.95
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2R)-1-(azepan-1-yl)-3-[4-chloro-2-[(4-fluoropiperidin-1-yl)methyl]phenoxy]propan-2-ol with MolForge

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Related Compounds

1-[[2-[3-(azepan-1-yl)-2-hydroxypropoxy]-5-chlorophenyl]methyl]-1,4-diazepan-5-one
CID 56704005
(2S)-1-(4-chloro-2-methylphenoxy)-3-piperidin-1-ylpropan-2-ol
CID 7024718
1-[(2S)-3-[2-(azetidin-1-ylmethyl)-4-methoxyphenoxy]-2-hydroxypropyl]piperidin-4-ol
CID 97284935
(2S)-1-(azepan-1-yl)-3-[4-chloro-2-[[2-methoxyethyl(methyl)amino]methyl]phenoxy]propan-2-ol
CID 97282607
(2R)-1-(azepan-1-yl)-3-[3-[(4-fluoropiperidin-1-yl)methyl]phenoxy]propan-2-ol
CID 97285580
(2S)-1-(azepan-1-yl)-3-[3-[(4-fluoropiperidin-1-yl)methyl]phenoxy]propan-2-ol
CID 97285581
1-[[2-[(2R)-2-hydroxy-3-piperidin-1-ylpropoxy]phenyl]methyl]piperidine-4-carbonitrile
CID 97272513
1-[[2-[(2S)-2-hydroxy-3-piperidin-1-ylpropoxy]phenyl]methyl]piperidine-4-carbonitrile
CID 97272514
1-(azepan-1-yl)-3-[4-chloro-2-[(2-pyridin-2-ylethylamino)methyl]phenoxy]propan-2-ol
CID 45209311
(2R)-1-(azepan-1-yl)-3-(2-chlorophenoxy)propan-2-ol
CID 2141702
1-(azepan-1-yl)-3-(2-chlorophenoxy)propan-2-ol
CID 16807396
(2R)-1-[2-(piperidin-1-ylmethyl)phenoxy]-3-thiomorpholin-4-ylpropan-2-ol
CID 97280232

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(azepan-1-yl)-3-[4-chloro-2-[(4-fluoropiperidin-1-yl)methyl]phenoxy]propan-2-ol?
The IUPAC name of (2R)-1-(azepan-1-yl)-3-[4-chloro-2-[(4-fluoropiperidin-1-yl)methyl]phenoxy]propan-2-ol (CID 97270084) is (2R)-1-(azepan-1-yl)-3-[4-chloro-2-[(4-fluoropiperidin-1-yl)methyl]phenoxy]propan-2-ol.
What is the SMILES notation for (2R)-1-(azepan-1-yl)-3-[4-chloro-2-[(4-fluoropiperidin-1-yl)methyl]phenoxy]propan-2-ol?
The canonical SMILES for (2R)-1-(azepan-1-yl)-3-[4-chloro-2-[(4-fluoropiperidin-1-yl)methyl]phenoxy]propan-2-ol is O[C@@H](COc1ccc(Cl)cc1CN1CCC(F)CC1)CN1CCCCCC1.
What is the InChIKey of (2R)-1-(azepan-1-yl)-3-[4-chloro-2-[(4-fluoropiperidin-1-yl)methyl]phenoxy]propan-2-ol?
The InChIKey is IMGQXKGYFFACTO-HXUWFJFHSA-N. The full InChI is InChI=1S/C21H32ClFN2O2/c22-18-5-6-21(17(13-18)14-25-11-7-19(23)8-12-25)27-16-20(26)15-24-9-3-1-2-4-10-24/h5-6,13,19-20,26H,1-4,7-12,14-16H2/t20-/m1/s1.
What are the key properties of (2R)-1-(azepan-1-yl)-3-[4-chloro-2-[(4-fluoropiperidin-1-yl)methyl]phenoxy]propan-2-ol?
(2R)-1-(azepan-1-yl)-3-[4-chloro-2-[(4-fluoropiperidin-1-yl)methyl]phenoxy]propan-2-ol has a molecular weight of 398.95 g/mol, XLogP of 3.89, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(azepan-1-yl)-3-[4-chloro-2-[(4-fluoropiperidin-1-yl)methyl]phenoxy]propan-2-ol is sourced from PubChem (CID 97270084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).