1-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-3-[4-[(4,4-difluoropiperidin-1-yl)methyl]-2-methoxyphenoxy]propan-2-ol

C22H33F2N3O3 — CID 172663378

IUPAC1-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-3-[4-[(4,4-difluoropiperidin-1-yl)methyl]-2-methoxyphenoxy]propan-2-ol
SMILESCOc1cc(CN2CCC(F)(F)CC2)ccc1OCC(O)CN1C[C@H]2CC[C@@H](C1)N2
InChIInChI=1S/C22H33F2N3O3/c1-29-21-10-16(11-26-8-6-22(23,24)7-9-26)2-5-20(21)30-15-19(28)14-27-12-17-3-4-18(13-27)25-17/h2,5,10,17-19,25,28H,3-4,6-9,11-15H2,1H3/t17-,18+,19?
InChIKeyDBPOZBZNFPSXOO-DFNIBXOVSA-N
MW425.52 g/mol
LogP2.10
Rot. Bonds8

About 1-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-3-[4-[(4,4-difluoropiperidin-1-yl)methyl]-2-methoxyphenoxy]propan-2-ol

1-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-3-[4-[(4,4-difluoropiperidin-1-yl)methyl]-2-methoxyphenoxy]propan-2-ol (PubChem CID 172663378) has the molecular formula C22H33F2N3O3 and a molecular weight of 425.52 g/mol. Its IUPAC name is 1-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-3-[4-[(4,4-difluoropiperidin-1-yl)methyl]-2-methoxyphenoxy]propan-2-ol.

Molecular Properties

Compound Name1-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-3-[4-[(4,4-difluoropiperidin-1-yl)methyl]-2-methoxyphenoxy]propan-2-ol
PubChem CID172663378
Molecular FormulaC22H33F2N3O3
Molecular Weight425.52 g/mol
Exact Mass425.25
IUPAC Name1-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-3-[4-[(4,4-difluoropiperidin-1-yl)methyl]-2-methoxyphenoxy]propan-2-ol
SMILESCOc1cc(CN2CCC(F)(F)CC2)ccc1OCC(O)CN1C[C@H]2CC[C@@H](C1)N2
InChIInChI=1S/C22H33F2N3O3/c1-29-21-10-16(11-26-8-6-22(23,24)7-9-26)2-5-20(21)30-15-19(28)14-27-12-17-3-4-18(13-27)25-17/h2,5,10,17-19,25,28H,3-4,6-9,11-15H2,1H3/t17-,18+,19?
InChIKeyDBPOZBZNFPSXOO-DFNIBXOVSA-N
XLogP2.10
TPSA57.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.52
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-3-[4-[(4,4-difluoropiperidin-1-yl)methyl]-2-methoxyphenoxy]propan-2-ol with MolForge

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Related Compounds

1-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-3-[2-methoxy-4-(piperazin-1-ylmethyl)phenoxy]propan-2-ol
CID 172665918
1-(4,4-difluoropiperidin-1-yl)-3-[2-methoxy-4-(pyrrolidin-1-ylmethyl)phenoxy]propan-2-ol
CID 175641337
1-[5-[[(3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]-2-methoxyphenoxy]-3-(4,4-difluoropiperidin-1-yl)propan-2-ol
CID 175646314
(2S)-1-[4-[(4,4-difluoropiperidin-1-yl)methyl]-2-methoxyphenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol
CID 97272583
1-[(1R,5S)-8-methoxy-3-azabicyclo[3.2.1]octan-3-yl]-3-[2-methoxy-4-(pyrrolidin-1-ylmethyl)phenoxy]propan-2-ol
CID 175642732
1-[(2R)-3-[4-[(4-fluoropiperidin-1-yl)methyl]-2-methoxyphenoxy]-2-hydroxypropyl]piperidin-4-ol
CID 97273948
1-[3-[4-[(4-fluoropiperidin-1-yl)methyl]-2-methoxyphenoxy]-2-hydroxypropyl]piperidin-4-ol
CID 72869940
1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-[2-methoxy-4-(thiomorpholin-4-ylmethyl)phenoxy]propan-2-ol;dihydrochloride
CID 172910682
1-[(2S)-3-[4-(azepan-1-ylmethyl)-2-methoxyphenoxy]-2-hydroxypropyl]piperidin-4-ol
CID 97276509
1-[[4-[3-(azepan-1-yl)-2-hydroxypropoxy]-3-methoxyphenyl]methyl]piperidin-4-ol
CID 72870007
1-[2-methoxy-4-[(4-methylpiperidin-1-yl)methyl]phenoxy]-3-morpholin-4-ylpropan-2-ol
CID 72853462
1-[(2S)-2-hydroxy-3-[2-methoxy-4-(morpholin-4-ylmethyl)phenoxy]propyl]piperidin-4-ol
CID 97277352

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-3-[4-[(4,4-difluoropiperidin-1-yl)methyl]-2-methoxyphenoxy]propan-2-ol?
The IUPAC name of 1-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-3-[4-[(4,4-difluoropiperidin-1-yl)methyl]-2-methoxyphenoxy]propan-2-ol (CID 172663378) is 1-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-3-[4-[(4,4-difluoropiperidin-1-yl)methyl]-2-methoxyphenoxy]propan-2-ol.
What is the SMILES notation for 1-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-3-[4-[(4,4-difluoropiperidin-1-yl)methyl]-2-methoxyphenoxy]propan-2-ol?
The canonical SMILES for 1-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-3-[4-[(4,4-difluoropiperidin-1-yl)methyl]-2-methoxyphenoxy]propan-2-ol is COc1cc(CN2CCC(F)(F)CC2)ccc1OCC(O)CN1C[C@H]2CC[C@@H](C1)N2.
What is the InChIKey of 1-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-3-[4-[(4,4-difluoropiperidin-1-yl)methyl]-2-methoxyphenoxy]propan-2-ol?
The InChIKey is DBPOZBZNFPSXOO-DFNIBXOVSA-N. The full InChI is InChI=1S/C22H33F2N3O3/c1-29-21-10-16(11-26-8-6-22(23,24)7-9-26)2-5-20(21)30-15-19(28)14-27-12-17-3-4-18(13-27)25-17/h2,5,10,17-19,25,28H,3-4,6-9,11-15H2,1H3/t17-,18+,19?.
What are the key properties of 1-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-3-[4-[(4,4-difluoropiperidin-1-yl)methyl]-2-methoxyphenoxy]propan-2-ol?
1-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-3-[4-[(4,4-difluoropiperidin-1-yl)methyl]-2-methoxyphenoxy]propan-2-ol has a molecular weight of 425.52 g/mol, XLogP of 2.10, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-3-[4-[(4,4-difluoropiperidin-1-yl)methyl]-2-methoxyphenoxy]propan-2-ol is sourced from PubChem (CID 172663378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).