1-[6-[(3,4-difluorophenoxy)methyl]-6-hydroxy-4-[[3-(2-piperidin-1-ylethoxy)phenyl]methyl]-1,4-diazepan-1-yl]-2-methoxyethanone

C29H39F2N3O5 — CID 132780995

IUPAC1-[6-[(3,4-difluorophenoxy)methyl]-6-hydroxy-4-[[3-(2-piperidin-1-ylethoxy)phenyl]methyl]-1,4-diazepan-1-yl]-2-methoxyethanone
SMILESCOCC(=O)N1CCN(Cc2cccc(OCCN3CCCCC3)c2)CC(O)(COc2ccc(F)c(F)c2)C1
InChIInChI=1S/C29H39F2N3O5/c1-37-19-28(35)34-13-12-33(20-29(36,21-34)22-39-25-8-9-26(30)27(31)17-25)18-23-6-5-7-24(16-23)38-15-14-32-10-3-2-4-11-32/h5-9,16-17,36H,2-4,10-15,18-22H2,1H3
InChIKeyYKMHMIGHHCMZIP-UHFFFAOYSA-N
MW547.64 g/mol
LogP2.93
Rot. Bonds11

About 1-[6-[(3,4-difluorophenoxy)methyl]-6-hydroxy-4-[[3-(2-piperidin-1-ylethoxy)phenyl]methyl]-1,4-diazepan-1-yl]-2-methoxyethanone

1-[6-[(3,4-difluorophenoxy)methyl]-6-hydroxy-4-[[3-(2-piperidin-1-ylethoxy)phenyl]methyl]-1,4-diazepan-1-yl]-2-methoxyethanone (PubChem CID 132780995) has the molecular formula C29H39F2N3O5 and a molecular weight of 547.64 g/mol. Its IUPAC name is 1-[6-[(3,4-difluorophenoxy)methyl]-6-hydroxy-4-[[3-(2-piperidin-1-ylethoxy)phenyl]methyl]-1,4-diazepan-1-yl]-2-methoxyethanone.

Molecular Properties

Compound Name1-[6-[(3,4-difluorophenoxy)methyl]-6-hydroxy-4-[[3-(2-piperidin-1-ylethoxy)phenyl]methyl]-1,4-diazepan-1-yl]-2-methoxyethanone
PubChem CID132780995
Molecular FormulaC29H39F2N3O5
Molecular Weight547.64 g/mol
Exact Mass547.29
IUPAC Name1-[6-[(3,4-difluorophenoxy)methyl]-6-hydroxy-4-[[3-(2-piperidin-1-ylethoxy)phenyl]methyl]-1,4-diazepan-1-yl]-2-methoxyethanone
SMILESCOCC(=O)N1CCN(Cc2cccc(OCCN3CCCCC3)c2)CC(O)(COc2ccc(F)c(F)c2)C1
InChIInChI=1S/C29H39F2N3O5/c1-37-19-28(35)34-13-12-33(20-29(36,21-34)22-39-25-8-9-26(30)27(31)17-25)18-23-6-5-7-24(16-23)38-15-14-32-10-3-2-4-11-32/h5-9,16-17,36H,2-4,10-15,18-22H2,1H3
InChIKeyYKMHMIGHHCMZIP-UHFFFAOYSA-N
XLogP2.93
TPSA74.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.64
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[6-[(3,4-difluorophenoxy)methyl]-6-hydroxy-4-[[3-(2-piperidin-1-ylethoxy)phenyl]methyl]-1,4-diazepan-1-yl]-2-methoxyethanone with MolForge

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Related Compounds

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-hydroxy-6-[(4-methylphenoxy)methyl]-4-[[3-(2-piperidin-1-ylethoxy)phenyl]methyl]-1,4-diazepan-1-yl]ethanone
CID 132768467
1-[6-hydroxy-6-[(4-methylphenoxy)methyl]-4-[[3-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-1,4-diazepan-1-yl]ethanone
CID 155993040
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-[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-hydroxy-4-[[3-[2-(4-methylpyrazol-1-yl)ethoxy]phenyl]methyl]-6-(phenoxymethyl)-1,4-diazepan-1-yl]ethanone
CID 132768055
1-[6-[(2,3-difluorophenoxy)methyl]-6-hydroxy-4-[(1-hydroxycyclohexyl)methyl]-1,4-diazepan-1-yl]-2-methoxyethanone
CID 132779216
1-[6-[(4-fluorophenoxy)methyl]-6-hydroxy-4-[[3-(3-imidazol-1-ylpropoxy)phenyl]methyl]-1,4-diazepan-1-yl]ethanone
CID 132773849
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-[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
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
2-methoxy-N-[3-[3-(pyrrolidin-1-ylmethyl)phenoxy]propyl]acetamide
CID 70559206

Frequently Asked Questions

What is the IUPAC name of 1-[6-[(3,4-difluorophenoxy)methyl]-6-hydroxy-4-[[3-(2-piperidin-1-ylethoxy)phenyl]methyl]-1,4-diazepan-1-yl]-2-methoxyethanone?
The IUPAC name of 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) is 1-[6-[(3,4-difluorophenoxy)methyl]-6-hydroxy-4-[[3-(2-piperidin-1-ylethoxy)phenyl]methyl]-1,4-diazepan-1-yl]-2-methoxyethanone.
What is the SMILES notation for 1-[6-[(3,4-difluorophenoxy)methyl]-6-hydroxy-4-[[3-(2-piperidin-1-ylethoxy)phenyl]methyl]-1,4-diazepan-1-yl]-2-methoxyethanone?
The canonical SMILES for 1-[6-[(3,4-difluorophenoxy)methyl]-6-hydroxy-4-[[3-(2-piperidin-1-ylethoxy)phenyl]methyl]-1,4-diazepan-1-yl]-2-methoxyethanone is COCC(=O)N1CCN(Cc2cccc(OCCN3CCCCC3)c2)CC(O)(COc2ccc(F)c(F)c2)C1.
What is the InChIKey of 1-[6-[(3,4-difluorophenoxy)methyl]-6-hydroxy-4-[[3-(2-piperidin-1-ylethoxy)phenyl]methyl]-1,4-diazepan-1-yl]-2-methoxyethanone?
The InChIKey is YKMHMIGHHCMZIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39F2N3O5/c1-37-19-28(35)34-13-12-33(20-29(36,21-34)22-39-25-8-9-26(30)27(31)17-25)18-23-6-5-7-24(16-23)38-15-14-32-10-3-2-4-11-32/h5-9,16-17,36H,2-4,10-15,18-22H2,1H3.
What are the key properties of 1-[6-[(3,4-difluorophenoxy)methyl]-6-hydroxy-4-[[3-(2-piperidin-1-ylethoxy)phenyl]methyl]-1,4-diazepan-1-yl]-2-methoxyethanone?
1-[6-[(3,4-difluorophenoxy)methyl]-6-hydroxy-4-[[3-(2-piperidin-1-ylethoxy)phenyl]methyl]-1,4-diazepan-1-yl]-2-methoxyethanone has a molecular weight of 547.64 g/mol, XLogP of 2.93, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[(3,4-difluorophenoxy)methyl]-6-hydroxy-4-[[3-(2-piperidin-1-ylethoxy)phenyl]methyl]-1,4-diazepan-1-yl]-2-methoxyethanone is sourced from PubChem (CID 132780995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).