1-[6-[(3,5-difluorophenoxy)methyl]-6-hydroxy-4-(1-methylsulfonylpiperidin-4-yl)-1,4-diazepan-1-yl]-2-methoxyethanone

C21H31F2N3O6S — CID 132780398

IUPAC1-[6-[(3,5-difluorophenoxy)methyl]-6-hydroxy-4-(1-methylsulfonylpiperidin-4-yl)-1,4-diazepan-1-yl]-2-methoxyethanone
SMILESCOCC(=O)N1CCN(C2CCN(S(C)(=O)=O)CC2)CC(O)(COc2cc(F)cc(F)c2)C1
InChIInChI=1S/C21H31F2N3O6S/c1-31-12-20(27)25-8-7-24(18-3-5-26(6-4-18)33(2,29)30)13-21(28,14-25)15-32-19-10-16(22)9-17(23)11-19/h9-11,18,28H,3-8,12-15H2,1-2H3
InChIKeyRRCOIPHLYKCXNL-UHFFFAOYSA-N
MW491.56 g/mol
LogP0.29
Rot. Bonds7

About 1-[6-[(3,5-difluorophenoxy)methyl]-6-hydroxy-4-(1-methylsulfonylpiperidin-4-yl)-1,4-diazepan-1-yl]-2-methoxyethanone

1-[6-[(3,5-difluorophenoxy)methyl]-6-hydroxy-4-(1-methylsulfonylpiperidin-4-yl)-1,4-diazepan-1-yl]-2-methoxyethanone (PubChem CID 132780398) has the molecular formula C21H31F2N3O6S and a molecular weight of 491.56 g/mol. Its IUPAC name is 1-[6-[(3,5-difluorophenoxy)methyl]-6-hydroxy-4-(1-methylsulfonylpiperidin-4-yl)-1,4-diazepan-1-yl]-2-methoxyethanone.

Molecular Properties

Compound Name1-[6-[(3,5-difluorophenoxy)methyl]-6-hydroxy-4-(1-methylsulfonylpiperidin-4-yl)-1,4-diazepan-1-yl]-2-methoxyethanone
PubChem CID132780398
Molecular FormulaC21H31F2N3O6S
Molecular Weight491.56 g/mol
Exact Mass491.19
IUPAC Name1-[6-[(3,5-difluorophenoxy)methyl]-6-hydroxy-4-(1-methylsulfonylpiperidin-4-yl)-1,4-diazepan-1-yl]-2-methoxyethanone
SMILESCOCC(=O)N1CCN(C2CCN(S(C)(=O)=O)CC2)CC(O)(COc2cc(F)cc(F)c2)C1
InChIInChI=1S/C21H31F2N3O6S/c1-31-12-20(27)25-8-7-24(18-3-5-26(6-4-18)33(2,29)30)13-21(28,14-25)15-32-19-10-16(22)9-17(23)11-19/h9-11,18,28H,3-8,12-15H2,1-2H3
InChIKeyRRCOIPHLYKCXNL-UHFFFAOYSA-N
XLogP0.29
TPSA99.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.56
LogP ≤ 50.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-[6-[(3,5-difluorophenoxy)methyl]-4-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]-6-hydroxy-1,4-diazepan-1-yl]-2-methoxyethanone
CID 132780617
1-[4-cyclohexyl-6-[(3,5-dimethylphenoxy)methyl]-6-hydroxy-1,4-diazepan-1-yl]ethanone
CID 132765519
1-[4-cyclohexyl-6-hydroxy-6-(phenoxymethyl)-1,4-diazepan-1-yl]ethanone
CID 132770566
1-[6-[(3,5-difluorophenoxy)methyl]-4-[[4-[3-(2-ethylimidazol-1-yl)propoxy]-3-methoxyphenyl]methyl]-6-hydroxy-1,4-diazepan-1-yl]-2-methoxyethanone
CID 132769652
1-[6-[(4-fluorophenoxy)methyl]-6-hydroxy-4-[[4-[(1-methylimidazol-2-yl)methoxy]phenyl]methyl]-1,4-diazepan-1-yl]-2-methoxyethanone
CID 155992216
1-[6-[(3,4-difluorophenoxy)methyl]-6-hydroxy-4-[[3-(2-piperidin-1-ylethoxy)phenyl]methyl]-1,4-diazepan-1-yl]-2-methoxyethanone
CID 132780995
1-[3-[(3-fluorophenoxy)methyl]-3-hydroxypyrrolidin-1-yl]-2-phenoxyethanone
CID 132770532
1-[6-[(2,3-difluorophenoxy)methyl]-6-hydroxy-4-[(1-hydroxycyclohexyl)methyl]-1,4-diazepan-1-yl]-2-methoxyethanone
CID 132779216
1-[4-(4-tert-butylcyclohexyl)-6-[(3,4-dimethylphenoxy)methyl]-6-hydroxy-1,4-diazepan-1-yl]ethanone
CID 155994167
1-[6-[(3-fluorophenoxy)methyl]-6-hydroxy-4-[[4-methoxy-3-[2-(2-methylimidazol-1-yl)ethoxy]phenyl]methyl]-1,4-diazepan-1-yl]-2-methoxyethanone
CID 132769429
1-[3-[(4-fluorophenoxy)methyl]-3-hydroxypiperidin-1-yl]-3-methoxypropan-1-one
CID 155990558
1-(3,5-difluorophenoxy)-3-methoxypropan-2-one
CID 107508147

Frequently Asked Questions

What is the IUPAC name of 1-[6-[(3,5-difluorophenoxy)methyl]-6-hydroxy-4-(1-methylsulfonylpiperidin-4-yl)-1,4-diazepan-1-yl]-2-methoxyethanone?
The IUPAC name of 1-[6-[(3,5-difluorophenoxy)methyl]-6-hydroxy-4-(1-methylsulfonylpiperidin-4-yl)-1,4-diazepan-1-yl]-2-methoxyethanone (CID 132780398) is 1-[6-[(3,5-difluorophenoxy)methyl]-6-hydroxy-4-(1-methylsulfonylpiperidin-4-yl)-1,4-diazepan-1-yl]-2-methoxyethanone.
What is the SMILES notation for 1-[6-[(3,5-difluorophenoxy)methyl]-6-hydroxy-4-(1-methylsulfonylpiperidin-4-yl)-1,4-diazepan-1-yl]-2-methoxyethanone?
The canonical SMILES for 1-[6-[(3,5-difluorophenoxy)methyl]-6-hydroxy-4-(1-methylsulfonylpiperidin-4-yl)-1,4-diazepan-1-yl]-2-methoxyethanone is COCC(=O)N1CCN(C2CCN(S(C)(=O)=O)CC2)CC(O)(COc2cc(F)cc(F)c2)C1.
What is the InChIKey of 1-[6-[(3,5-difluorophenoxy)methyl]-6-hydroxy-4-(1-methylsulfonylpiperidin-4-yl)-1,4-diazepan-1-yl]-2-methoxyethanone?
The InChIKey is RRCOIPHLYKCXNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31F2N3O6S/c1-31-12-20(27)25-8-7-24(18-3-5-26(6-4-18)33(2,29)30)13-21(28,14-25)15-32-19-10-16(22)9-17(23)11-19/h9-11,18,28H,3-8,12-15H2,1-2H3.
What are the key properties of 1-[6-[(3,5-difluorophenoxy)methyl]-6-hydroxy-4-(1-methylsulfonylpiperidin-4-yl)-1,4-diazepan-1-yl]-2-methoxyethanone?
1-[6-[(3,5-difluorophenoxy)methyl]-6-hydroxy-4-(1-methylsulfonylpiperidin-4-yl)-1,4-diazepan-1-yl]-2-methoxyethanone has a molecular weight of 491.56 g/mol, XLogP of 0.29, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[(3,5-difluorophenoxy)methyl]-6-hydroxy-4-(1-methylsulfonylpiperidin-4-yl)-1,4-diazepan-1-yl]-2-methoxyethanone is sourced from PubChem (CID 132780398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).