2-(4-fluorophenoxy)-1-(4-methyl-1,4-diazepan-1-yl)propan-1-one

C15H21FN2O2 — CID 17165814

IUPAC2-(4-fluorophenoxy)-1-(4-methyl-1,4-diazepan-1-yl)propan-1-one
SMILESCC(Oc1ccc(F)cc1)C(=O)N1CCCN(C)CC1
InChIInChI=1S/C15H21FN2O2/c1-12(20-14-6-4-13(16)5-7-14)15(19)18-9-3-8-17(2)10-11-18/h4-7,12H,3,8-11H2,1-2H3
InChIKeyRMFOXZVWMYXZIY-UHFFFAOYSA-N
MW280.34 g/mol
LogP1.76
Rot. Bonds3

About 2-(4-fluorophenoxy)-1-(4-methyl-1,4-diazepan-1-yl)propan-1-one

2-(4-fluorophenoxy)-1-(4-methyl-1,4-diazepan-1-yl)propan-1-one (PubChem CID 17165814) has the molecular formula C15H21FN2O2 and a molecular weight of 280.34 g/mol. Its IUPAC name is 2-(4-fluorophenoxy)-1-(4-methyl-1,4-diazepan-1-yl)propan-1-one.

Molecular Properties

Compound Name2-(4-fluorophenoxy)-1-(4-methyl-1,4-diazepan-1-yl)propan-1-one
PubChem CID17165814
Molecular FormulaC15H21FN2O2
Molecular Weight280.34 g/mol
Exact Mass280.16
IUPAC Name2-(4-fluorophenoxy)-1-(4-methyl-1,4-diazepan-1-yl)propan-1-one
SMILESCC(Oc1ccc(F)cc1)C(=O)N1CCCN(C)CC1
InChIInChI=1S/C15H21FN2O2/c1-12(20-14-6-4-13(16)5-7-14)15(19)18-9-3-8-17(2)10-11-18/h4-7,12H,3,8-11H2,1-2H3
InChIKeyRMFOXZVWMYXZIY-UHFFFAOYSA-N
XLogP1.76
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.34
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-2-(4-fluorophenoxy)propan-1-one
CID 167920139
2-(4-hydroxyphenoxy)-1-[4-[2-(4-hydroxyphenoxy)propanoyl]-1,4-diazepan-1-yl]propan-1-one
CID 108545473
2-(4-tert-butylphenoxy)-1-[4-[2-(4-tert-butylphenoxy)propanoyl]-1,4-diazepan-1-yl]propan-1-one
CID 17046898
(2R)-1-(4-cyclohexylpiperazin-1-yl)-2-(4-fluorophenoxy)propan-1-one
CID 42561053
1-[4-[2-(4-fluorophenyl)acetyl]-1,4-diazepan-1-yl]-2-(4-propan-2-ylphenoxy)propan-1-one
CID 108544454
(2S)-1-[4-(4-fluorophenyl)piperazin-1-yl]-2-(4-methylphenoxy)propan-1-one
CID 27195534
2-(4-phenylphenoxy)-1-[4-[2-(4-phenylphenoxy)propanoyl]-1,4-diazepan-1-yl]propan-1-one
CID 4981282
2-(4-ethylphenoxy)-1-[4-[2-(4-ethylphenoxy)propanoyl]-1,4-diazepan-1-yl]propan-1-one
CID 4981285
1-[4-(4-fluorobenzoyl)piperazin-1-yl]-2-(4-propan-2-ylphenoxy)propan-1-one
CID 108533738
(2S)-2-(4-methylphenoxy)-1-pyrrolidin-1-ylpropan-1-one
CID 94299244
2-(4-hydroxyphenoxy)-1-pyrrolidin-1-ylpropan-1-one
CID 43143333
2-methyl-1-[4-[2-(4-propan-2-ylphenoxy)propanoyl]-1,4-diazepan-1-yl]propan-1-one
CID 108546843

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenoxy)-1-(4-methyl-1,4-diazepan-1-yl)propan-1-one?
The IUPAC name of 2-(4-fluorophenoxy)-1-(4-methyl-1,4-diazepan-1-yl)propan-1-one (CID 17165814) is 2-(4-fluorophenoxy)-1-(4-methyl-1,4-diazepan-1-yl)propan-1-one.
What is the SMILES notation for 2-(4-fluorophenoxy)-1-(4-methyl-1,4-diazepan-1-yl)propan-1-one?
The canonical SMILES for 2-(4-fluorophenoxy)-1-(4-methyl-1,4-diazepan-1-yl)propan-1-one is CC(Oc1ccc(F)cc1)C(=O)N1CCCN(C)CC1.
What is the InChIKey of 2-(4-fluorophenoxy)-1-(4-methyl-1,4-diazepan-1-yl)propan-1-one?
The InChIKey is RMFOXZVWMYXZIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21FN2O2/c1-12(20-14-6-4-13(16)5-7-14)15(19)18-9-3-8-17(2)10-11-18/h4-7,12H,3,8-11H2,1-2H3.
What are the key properties of 2-(4-fluorophenoxy)-1-(4-methyl-1,4-diazepan-1-yl)propan-1-one?
2-(4-fluorophenoxy)-1-(4-methyl-1,4-diazepan-1-yl)propan-1-one has a molecular weight of 280.34 g/mol, XLogP of 1.76, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenoxy)-1-(4-methyl-1,4-diazepan-1-yl)propan-1-one is sourced from PubChem (CID 17165814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).