1-[4-[[4-acetyl-6-[(4-fluoro-3-methylphenoxy)methyl]-6-hydroxy-1,4-diazepan-1-yl]methyl]-4-hydroxypiperidin-1-yl]ethanone

C23H34FN3O5 — CID 132767337

IUPAC1-[4-[[4-acetyl-6-[(4-fluoro-3-methylphenoxy)methyl]-6-hydroxy-1,4-diazepan-1-yl]methyl]-4-hydroxypiperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(O)(CN2CCN(C(C)=O)CC(O)(COc3ccc(F)c(C)c3)C2)CC1
InChIInChI=1S/C23H34FN3O5/c1-17-12-20(4-5-21(17)24)32-16-23(31)14-25(10-11-27(15-23)19(3)29)13-22(30)6-8-26(9-7-22)18(2)28/h4-5,12,30-31H,6-11,13-16H2,1-3H3
InChIKeySMXRGDOIDJWCST-UHFFFAOYSA-N
MW451.54 g/mol
LogP0.78
Rot. Bonds5

About 1-[4-[[4-acetyl-6-[(4-fluoro-3-methylphenoxy)methyl]-6-hydroxy-1,4-diazepan-1-yl]methyl]-4-hydroxypiperidin-1-yl]ethanone

1-[4-[[4-acetyl-6-[(4-fluoro-3-methylphenoxy)methyl]-6-hydroxy-1,4-diazepan-1-yl]methyl]-4-hydroxypiperidin-1-yl]ethanone (PubChem CID 132767337) has the molecular formula C23H34FN3O5 and a molecular weight of 451.54 g/mol. Its IUPAC name is 1-[4-[[4-acetyl-6-[(4-fluoro-3-methylphenoxy)methyl]-6-hydroxy-1,4-diazepan-1-yl]methyl]-4-hydroxypiperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[[4-acetyl-6-[(4-fluoro-3-methylphenoxy)methyl]-6-hydroxy-1,4-diazepan-1-yl]methyl]-4-hydroxypiperidin-1-yl]ethanone
PubChem CID132767337
Molecular FormulaC23H34FN3O5
Molecular Weight451.54 g/mol
Exact Mass451.25
IUPAC Name1-[4-[[4-acetyl-6-[(4-fluoro-3-methylphenoxy)methyl]-6-hydroxy-1,4-diazepan-1-yl]methyl]-4-hydroxypiperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(O)(CN2CCN(C(C)=O)CC(O)(COc3ccc(F)c(C)c3)C2)CC1
InChIInChI=1S/C23H34FN3O5/c1-17-12-20(4-5-21(17)24)32-16-23(31)14-25(10-11-27(15-23)19(3)29)13-22(30)6-8-26(9-7-22)18(2)28/h4-5,12,30-31H,6-11,13-16H2,1-3H3
InChIKeySMXRGDOIDJWCST-UHFFFAOYSA-N
XLogP0.78
TPSA93.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.54
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4-acetyl-6-[(4-fluoro-3-methylphenoxy)methyl]-6-hydroxy-1,4-diazepan-1-yl]methyl]-4-hydroxypiperidin-1-yl]ethanone?
The IUPAC name of 1-[4-[[4-acetyl-6-[(4-fluoro-3-methylphenoxy)methyl]-6-hydroxy-1,4-diazepan-1-yl]methyl]-4-hydroxypiperidin-1-yl]ethanone (CID 132767337) is 1-[4-[[4-acetyl-6-[(4-fluoro-3-methylphenoxy)methyl]-6-hydroxy-1,4-diazepan-1-yl]methyl]-4-hydroxypiperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[[4-acetyl-6-[(4-fluoro-3-methylphenoxy)methyl]-6-hydroxy-1,4-diazepan-1-yl]methyl]-4-hydroxypiperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-[[4-acetyl-6-[(4-fluoro-3-methylphenoxy)methyl]-6-hydroxy-1,4-diazepan-1-yl]methyl]-4-hydroxypiperidin-1-yl]ethanone is CC(=O)N1CCC(O)(CN2CCN(C(C)=O)CC(O)(COc3ccc(F)c(C)c3)C2)CC1.
What is the InChIKey of 1-[4-[[4-acetyl-6-[(4-fluoro-3-methylphenoxy)methyl]-6-hydroxy-1,4-diazepan-1-yl]methyl]-4-hydroxypiperidin-1-yl]ethanone?
The InChIKey is SMXRGDOIDJWCST-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34FN3O5/c1-17-12-20(4-5-21(17)24)32-16-23(31)14-25(10-11-27(15-23)19(3)29)13-22(30)6-8-26(9-7-22)18(2)28/h4-5,12,30-31H,6-11,13-16H2,1-3H3.
What are the key properties of 1-[4-[[4-acetyl-6-[(4-fluoro-3-methylphenoxy)methyl]-6-hydroxy-1,4-diazepan-1-yl]methyl]-4-hydroxypiperidin-1-yl]ethanone?
1-[4-[[4-acetyl-6-[(4-fluoro-3-methylphenoxy)methyl]-6-hydroxy-1,4-diazepan-1-yl]methyl]-4-hydroxypiperidin-1-yl]ethanone has a molecular weight of 451.54 g/mol, XLogP of 0.78, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[4-acetyl-6-[(4-fluoro-3-methylphenoxy)methyl]-6-hydroxy-1,4-diazepan-1-yl]methyl]-4-hydroxypiperidin-1-yl]ethanone is sourced from PubChem (CID 132767337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).