1-(4-benzyl-6-hydroxy-1,4-diazepan-1-yl)-3-(3-fluorophenyl)propan-1-one

C21H25FN2O2 — CID 72924160

IUPAC1-(4-benzyl-6-hydroxy-1,4-diazepan-1-yl)-3-(3-fluorophenyl)propan-1-one
SMILESO=C(CCc1cccc(F)c1)N1CCN(Cc2ccccc2)CC(O)C1
InChIInChI=1S/C21H25FN2O2/c22-19-8-4-7-17(13-19)9-10-21(26)24-12-11-23(15-20(25)16-24)14-18-5-2-1-3-6-18/h1-8,13,20,25H,9-12,14-16H2
InChIKeyITOUMMPIRCELMO-UHFFFAOYSA-N
MW356.44 g/mol
LogP2.46
Rot. Bonds5

About 1-(4-benzyl-6-hydroxy-1,4-diazepan-1-yl)-3-(3-fluorophenyl)propan-1-one

1-(4-benzyl-6-hydroxy-1,4-diazepan-1-yl)-3-(3-fluorophenyl)propan-1-one (PubChem CID 72924160) has the molecular formula C21H25FN2O2 and a molecular weight of 356.44 g/mol. Its IUPAC name is 1-(4-benzyl-6-hydroxy-1,4-diazepan-1-yl)-3-(3-fluorophenyl)propan-1-one.

Molecular Properties

Compound Name1-(4-benzyl-6-hydroxy-1,4-diazepan-1-yl)-3-(3-fluorophenyl)propan-1-one
PubChem CID72924160
Molecular FormulaC21H25FN2O2
Molecular Weight356.44 g/mol
Exact Mass356.19
IUPAC Name1-(4-benzyl-6-hydroxy-1,4-diazepan-1-yl)-3-(3-fluorophenyl)propan-1-one
SMILESO=C(CCc1cccc(F)c1)N1CCN(Cc2ccccc2)CC(O)C1
InChIInChI=1S/C21H25FN2O2/c22-19-8-4-7-17(13-19)9-10-21(26)24-12-11-23(15-20(25)16-24)14-18-5-2-1-3-6-18/h1-8,13,20,25H,9-12,14-16H2
InChIKeyITOUMMPIRCELMO-UHFFFAOYSA-N
XLogP2.46
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.44
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-benzyl-6-hydroxy-1,4-diazepan-1-yl)-3-(3-fluorophenyl)propan-1-one?
The IUPAC name of 1-(4-benzyl-6-hydroxy-1,4-diazepan-1-yl)-3-(3-fluorophenyl)propan-1-one (CID 72924160) is 1-(4-benzyl-6-hydroxy-1,4-diazepan-1-yl)-3-(3-fluorophenyl)propan-1-one.
What is the SMILES notation for 1-(4-benzyl-6-hydroxy-1,4-diazepan-1-yl)-3-(3-fluorophenyl)propan-1-one?
The canonical SMILES for 1-(4-benzyl-6-hydroxy-1,4-diazepan-1-yl)-3-(3-fluorophenyl)propan-1-one is O=C(CCc1cccc(F)c1)N1CCN(Cc2ccccc2)CC(O)C1.
What is the InChIKey of 1-(4-benzyl-6-hydroxy-1,4-diazepan-1-yl)-3-(3-fluorophenyl)propan-1-one?
The InChIKey is ITOUMMPIRCELMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN2O2/c22-19-8-4-7-17(13-19)9-10-21(26)24-12-11-23(15-20(25)16-24)14-18-5-2-1-3-6-18/h1-8,13,20,25H,9-12,14-16H2.
What are the key properties of 1-(4-benzyl-6-hydroxy-1,4-diazepan-1-yl)-3-(3-fluorophenyl)propan-1-one?
1-(4-benzyl-6-hydroxy-1,4-diazepan-1-yl)-3-(3-fluorophenyl)propan-1-one has a molecular weight of 356.44 g/mol, XLogP of 2.46, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzyl-6-hydroxy-1,4-diazepan-1-yl)-3-(3-fluorophenyl)propan-1-one is sourced from PubChem (CID 72924160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).