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

C21H33FN2O2 — CID 97285581

IUPAC(2S)-1-(azepan-1-yl)-3-[3-[(4-fluoropiperidin-1-yl)methyl]phenoxy]propan-2-ol
SMILESO[C@H](COc1cccc(CN2CCC(F)CC2)c1)CN1CCCCCC1
InChIInChI=1S/C21H33FN2O2/c22-19-8-12-24(13-9-19)15-18-6-5-7-21(14-18)26-17-20(25)16-23-10-3-1-2-4-11-23/h5-7,14,19-20,25H,1-4,8-13,15-17H2/t20-/m0/s1
InChIKeyJOBQXZBZJGBZSN-FQEVSTJZSA-N
MW364.51 g/mol
LogP3.24
Rot. Bonds7

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

(2S)-1-(azepan-1-yl)-3-[3-[(4-fluoropiperidin-1-yl)methyl]phenoxy]propan-2-ol (PubChem CID 97285581) has the molecular formula C21H33FN2O2 and a molecular weight of 364.51 g/mol. Its IUPAC name is (2S)-1-(azepan-1-yl)-3-[3-[(4-fluoropiperidin-1-yl)methyl]phenoxy]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-(azepan-1-yl)-3-[3-[(4-fluoropiperidin-1-yl)methyl]phenoxy]propan-2-ol
PubChem CID97285581
Molecular FormulaC21H33FN2O2
Molecular Weight364.51 g/mol
Exact Mass364.25
IUPAC Name(2S)-1-(azepan-1-yl)-3-[3-[(4-fluoropiperidin-1-yl)methyl]phenoxy]propan-2-ol
SMILESO[C@H](COc1cccc(CN2CCC(F)CC2)c1)CN1CCCCCC1
InChIInChI=1S/C21H33FN2O2/c22-19-8-12-24(13-9-19)15-18-6-5-7-21(14-18)26-17-20(25)16-23-10-3-1-2-4-11-23/h5-7,14,19-20,25H,1-4,8-13,15-17H2/t20-/m0/s1
InChIKeyJOBQXZBZJGBZSN-FQEVSTJZSA-N
XLogP3.24
TPSA35.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.51
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

(2R)-1-(azepan-1-yl)-3-[3-[(4-fluoropiperidin-1-yl)methyl]phenoxy]propan-2-ol
CID 97285580
(2R)-1-(azepan-1-yl)-3-[3-(azetidin-1-ylmethyl)phenoxy]propan-2-ol
CID 97274515
methyl 1-[[3-[3-(azepan-1-yl)-2-hydroxypropoxy]phenyl]methyl]piperidine-4-carboxylate
CID 45205503
1-(azepan-1-yl)-3-[3-(1,4-oxazepan-4-ylmethyl)phenoxy]propan-2-ol
CID 72839922
1-[3-[[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]methyl]phenoxy]-3-(azocan-1-yl)propan-2-ol
CID 172656826
(2S)-3-[3-(piperidin-1-ylmethyl)phenoxy]propane-1,2-diol
CID 70943120
1-[3-(2-hydroxy-3-piperidin-1-ylpropoxy)phenoxy]-3-piperidin-1-ylpropan-2-ol
CID 3133154
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(piperidin-1-ylmethyl)phenoxy]propan-2-ol
CID 72898065
(2R)-1-[3-(piperidin-1-ylmethyl)phenoxy]propan-2-ol
CID 143915546
1-[4-(hydroxymethyl)piperidin-1-yl]-3-[3-[(4-phenylpiperidin-1-yl)methyl]phenoxy]propan-2-ol
CID 175643135
1-[4-(azepan-1-ylmethyl)phenoxy]-3-pyrrolidin-1-ylpropan-2-ol
CID 172660340
(2R)-1-morpholin-4-yl-3-[3-[[4-(1,2,4-oxadiazol-3-yl)piperidin-1-yl]methyl]phenoxy]propan-2-ol
CID 97278253

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(azepan-1-yl)-3-[3-[(4-fluoropiperidin-1-yl)methyl]phenoxy]propan-2-ol?
The IUPAC name of (2S)-1-(azepan-1-yl)-3-[3-[(4-fluoropiperidin-1-yl)methyl]phenoxy]propan-2-ol (CID 97285581) is (2S)-1-(azepan-1-yl)-3-[3-[(4-fluoropiperidin-1-yl)methyl]phenoxy]propan-2-ol.
What is the SMILES notation for (2S)-1-(azepan-1-yl)-3-[3-[(4-fluoropiperidin-1-yl)methyl]phenoxy]propan-2-ol?
The canonical SMILES for (2S)-1-(azepan-1-yl)-3-[3-[(4-fluoropiperidin-1-yl)methyl]phenoxy]propan-2-ol is O[C@H](COc1cccc(CN2CCC(F)CC2)c1)CN1CCCCCC1.
What is the InChIKey of (2S)-1-(azepan-1-yl)-3-[3-[(4-fluoropiperidin-1-yl)methyl]phenoxy]propan-2-ol?
The InChIKey is JOBQXZBZJGBZSN-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H33FN2O2/c22-19-8-12-24(13-9-19)15-18-6-5-7-21(14-18)26-17-20(25)16-23-10-3-1-2-4-11-23/h5-7,14,19-20,25H,1-4,8-13,15-17H2/t20-/m0/s1.
What are the key properties of (2S)-1-(azepan-1-yl)-3-[3-[(4-fluoropiperidin-1-yl)methyl]phenoxy]propan-2-ol?
(2S)-1-(azepan-1-yl)-3-[3-[(4-fluoropiperidin-1-yl)methyl]phenoxy]propan-2-ol has a molecular weight of 364.51 g/mol, XLogP of 3.24, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(azepan-1-yl)-3-[3-[(4-fluoropiperidin-1-yl)methyl]phenoxy]propan-2-ol is sourced from PubChem (CID 97285581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).