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

C26H35F2N3O5 — CID 132780617

IUPAC1-[6-[(3,5-difluorophenoxy)methyl]-4-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]-6-hydroxy-1,4-diazepan-1-yl]-2-methoxyethanone
SMILESCOCC(=O)N1CCN(Cc2ccc(OCCN(C)C)cc2)CC(O)(COc2cc(F)cc(F)c2)C1
InChIInChI=1S/C26H35F2N3O5/c1-29(2)10-11-35-23-6-4-20(5-7-23)15-30-8-9-31(25(32)16-34-3)18-26(33,17-30)19-36-24-13-21(27)12-22(28)14-24/h4-7,12-14,33H,8-11,15-19H2,1-3H3
InChIKeyNQAOFOMTRBCUPE-UHFFFAOYSA-N
MW507.58 g/mol
LogP2.01
Rot. Bonds11

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

1-[6-[(3,5-difluorophenoxy)methyl]-4-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]-6-hydroxy-1,4-diazepan-1-yl]-2-methoxyethanone (PubChem CID 132780617) has the molecular formula C26H35F2N3O5 and a molecular weight of 507.58 g/mol. Its IUPAC name is 1-[6-[(3,5-difluorophenoxy)methyl]-4-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]-6-hydroxy-1,4-diazepan-1-yl]-2-methoxyethanone.

Molecular Properties

Compound Name1-[6-[(3,5-difluorophenoxy)methyl]-4-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]-6-hydroxy-1,4-diazepan-1-yl]-2-methoxyethanone
PubChem CID132780617
Molecular FormulaC26H35F2N3O5
Molecular Weight507.58 g/mol
Exact Mass507.25
IUPAC Name1-[6-[(3,5-difluorophenoxy)methyl]-4-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]-6-hydroxy-1,4-diazepan-1-yl]-2-methoxyethanone
SMILESCOCC(=O)N1CCN(Cc2ccc(OCCN(C)C)cc2)CC(O)(COc2cc(F)cc(F)c2)C1
InChIInChI=1S/C26H35F2N3O5/c1-29(2)10-11-35-23-6-4-20(5-7-23)15-30-8-9-31(25(32)16-34-3)18-26(33,17-30)19-36-24-13-21(27)12-22(28)14-24/h4-7,12-14,33H,8-11,15-19H2,1-3H3
InChIKeyNQAOFOMTRBCUPE-UHFFFAOYSA-N
XLogP2.01
TPSA74.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.58
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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-[(3,5-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-[(3,4-difluorophenoxy)methyl]-6-hydroxy-4-[[3-(2-piperidin-1-ylethoxy)phenyl]methyl]-1,4-diazepan-1-yl]-2-methoxyethanone
CID 132780995
1-[4-[[4-[2-(2-ethylimidazol-1-yl)ethoxy]-3-methoxyphenyl]methyl]-6-[(4-fluorophenoxy)methyl]-6-hydroxy-1,4-diazepan-1-yl]-2-methoxyethanone
CID 132769526
3-[(4-chloro-3,5-dimethylphenoxy)methyl]-1-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]piperidin-3-ol
CID 155992351
1-[3-[3-[[6-[(3,4-difluorophenoxy)methyl]-6-hydroxy-4-(2-methoxyacetyl)-1,4-diazepan-1-yl]methyl]phenoxy]propyl]azepan-2-one
CID 132781213
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-[6-[(3,5-difluorophenoxy)methyl]-6-hydroxy-4-(1-methylsulfonylpiperidin-4-yl)-1,4-diazepan-1-yl]-2-methoxyethanone
CID 132780398
1-[6-hydroxy-4-[[3-methoxy-4-(3-pyrazol-1-ylpropoxy)phenyl]methyl]-6-[(4-methylphenoxy)methyl]-1,4-diazepan-1-yl]-2-methoxyethanone
CID 132769397
4-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]-6-[(3-methylphenoxy)methyl]-1,4-oxazepan-6-ol
CID 132766411
1-[6-[(4-fluorophenoxy)methyl]-6-hydroxy-4-[[3-methoxy-4-[3-(4-methylpyrazol-1-yl)propoxy]phenyl]methyl]-1,4-diazepan-1-yl]ethanone
CID 132769283
1-[2-[4-[[(6R)-4-acetyl-6-hydroxy-6-[(4-methylphenoxy)methyl]-1,4-diazepan-1-yl]methyl]phenoxy]ethyl]imidazolidin-2-one
CID 129454223

Frequently Asked Questions

What is the IUPAC name of 1-[6-[(3,5-difluorophenoxy)methyl]-4-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]-6-hydroxy-1,4-diazepan-1-yl]-2-methoxyethanone?
The IUPAC name of 1-[6-[(3,5-difluorophenoxy)methyl]-4-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]-6-hydroxy-1,4-diazepan-1-yl]-2-methoxyethanone (CID 132780617) is 1-[6-[(3,5-difluorophenoxy)methyl]-4-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]-6-hydroxy-1,4-diazepan-1-yl]-2-methoxyethanone.
What is the SMILES notation for 1-[6-[(3,5-difluorophenoxy)methyl]-4-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]-6-hydroxy-1,4-diazepan-1-yl]-2-methoxyethanone?
The canonical SMILES for 1-[6-[(3,5-difluorophenoxy)methyl]-4-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]-6-hydroxy-1,4-diazepan-1-yl]-2-methoxyethanone is COCC(=O)N1CCN(Cc2ccc(OCCN(C)C)cc2)CC(O)(COc2cc(F)cc(F)c2)C1.
What is the InChIKey of 1-[6-[(3,5-difluorophenoxy)methyl]-4-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]-6-hydroxy-1,4-diazepan-1-yl]-2-methoxyethanone?
The InChIKey is NQAOFOMTRBCUPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35F2N3O5/c1-29(2)10-11-35-23-6-4-20(5-7-23)15-30-8-9-31(25(32)16-34-3)18-26(33,17-30)19-36-24-13-21(27)12-22(28)14-24/h4-7,12-14,33H,8-11,15-19H2,1-3H3.
What are the key properties of 1-[6-[(3,5-difluorophenoxy)methyl]-4-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]-6-hydroxy-1,4-diazepan-1-yl]-2-methoxyethanone?
1-[6-[(3,5-difluorophenoxy)methyl]-4-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]-6-hydroxy-1,4-diazepan-1-yl]-2-methoxyethanone has a molecular weight of 507.58 g/mol, XLogP of 2.01, 11 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]-4-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]-6-hydroxy-1,4-diazepan-1-yl]-2-methoxyethanone is sourced from PubChem (CID 132780617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).