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

C22H32F2N2O5 — CID 132779216

IUPAC1-[6-[(2,3-difluorophenoxy)methyl]-6-hydroxy-4-[(1-hydroxycyclohexyl)methyl]-1,4-diazepan-1-yl]-2-methoxyethanone
SMILESCOCC(=O)N1CCN(CC2(O)CCCCC2)CC(O)(COc2cccc(F)c2F)C1
InChIInChI=1S/C22H32F2N2O5/c1-30-12-19(27)26-11-10-25(13-21(28)8-3-2-4-9-21)14-22(29,15-26)16-31-18-7-5-6-17(23)20(18)24/h5-7,28-29H,2-4,8-16H2,1H3
InChIKeyPUEBEROWOVICPC-UHFFFAOYSA-N
MW442.50 g/mol
LogP1.56
Rot. Bonds7

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

1-[6-[(2,3-difluorophenoxy)methyl]-6-hydroxy-4-[(1-hydroxycyclohexyl)methyl]-1,4-diazepan-1-yl]-2-methoxyethanone (PubChem CID 132779216) has the molecular formula C22H32F2N2O5 and a molecular weight of 442.50 g/mol. Its IUPAC name is 1-[6-[(2,3-difluorophenoxy)methyl]-6-hydroxy-4-[(1-hydroxycyclohexyl)methyl]-1,4-diazepan-1-yl]-2-methoxyethanone.

Molecular Properties

Compound Name1-[6-[(2,3-difluorophenoxy)methyl]-6-hydroxy-4-[(1-hydroxycyclohexyl)methyl]-1,4-diazepan-1-yl]-2-methoxyethanone
PubChem CID132779216
Molecular FormulaC22H32F2N2O5
Molecular Weight442.50 g/mol
Exact Mass442.23
IUPAC Name1-[6-[(2,3-difluorophenoxy)methyl]-6-hydroxy-4-[(1-hydroxycyclohexyl)methyl]-1,4-diazepan-1-yl]-2-methoxyethanone
SMILESCOCC(=O)N1CCN(CC2(O)CCCCC2)CC(O)(COc2cccc(F)c2F)C1
InChIInChI=1S/C22H32F2N2O5/c1-30-12-19(27)26-11-10-25(13-21(28)8-3-2-4-9-21)14-22(29,15-26)16-31-18-7-5-6-17(23)20(18)24/h5-7,28-29H,2-4,8-16H2,1H3
InChIKeyPUEBEROWOVICPC-UHFFFAOYSA-N
XLogP1.56
TPSA82.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.50
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[(2,3-difluorophenoxy)methyl]-6-hydroxy-4-[(1-hydroxycyclohexyl)methyl]-1,4-diazepan-1-yl]-2-methoxyethanone?
The IUPAC name of 1-[6-[(2,3-difluorophenoxy)methyl]-6-hydroxy-4-[(1-hydroxycyclohexyl)methyl]-1,4-diazepan-1-yl]-2-methoxyethanone (CID 132779216) is 1-[6-[(2,3-difluorophenoxy)methyl]-6-hydroxy-4-[(1-hydroxycyclohexyl)methyl]-1,4-diazepan-1-yl]-2-methoxyethanone.
What is the SMILES notation for 1-[6-[(2,3-difluorophenoxy)methyl]-6-hydroxy-4-[(1-hydroxycyclohexyl)methyl]-1,4-diazepan-1-yl]-2-methoxyethanone?
The canonical SMILES for 1-[6-[(2,3-difluorophenoxy)methyl]-6-hydroxy-4-[(1-hydroxycyclohexyl)methyl]-1,4-diazepan-1-yl]-2-methoxyethanone is COCC(=O)N1CCN(CC2(O)CCCCC2)CC(O)(COc2cccc(F)c2F)C1.
What is the InChIKey of 1-[6-[(2,3-difluorophenoxy)methyl]-6-hydroxy-4-[(1-hydroxycyclohexyl)methyl]-1,4-diazepan-1-yl]-2-methoxyethanone?
The InChIKey is PUEBEROWOVICPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32F2N2O5/c1-30-12-19(27)26-11-10-25(13-21(28)8-3-2-4-9-21)14-22(29,15-26)16-31-18-7-5-6-17(23)20(18)24/h5-7,28-29H,2-4,8-16H2,1H3.
What are the key properties of 1-[6-[(2,3-difluorophenoxy)methyl]-6-hydroxy-4-[(1-hydroxycyclohexyl)methyl]-1,4-diazepan-1-yl]-2-methoxyethanone?
1-[6-[(2,3-difluorophenoxy)methyl]-6-hydroxy-4-[(1-hydroxycyclohexyl)methyl]-1,4-diazepan-1-yl]-2-methoxyethanone has a molecular weight of 442.50 g/mol, XLogP of 1.56, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[(2,3-difluorophenoxy)methyl]-6-hydroxy-4-[(1-hydroxycyclohexyl)methyl]-1,4-diazepan-1-yl]-2-methoxyethanone is sourced from PubChem (CID 132779216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).