1-[4-[2-(4-fluorophenyl)acetyl]-1,4-diazepan-1-yl]-2-(4-propan-2-ylphenoxy)propan-1-one

C25H31FN2O3 — CID 108544454

IUPAC1-[4-[2-(4-fluorophenyl)acetyl]-1,4-diazepan-1-yl]-2-(4-propan-2-ylphenoxy)propan-1-one
SMILESCC(Oc1ccc(C(C)C)cc1)C(=O)N1CCCN(C(=O)Cc2ccc(F)cc2)CC1
InChIInChI=1S/C25H31FN2O3/c1-18(2)21-7-11-23(12-8-21)31-19(3)25(30)28-14-4-13-27(15-16-28)24(29)17-20-5-9-22(26)10-6-20/h5-12,18-19H,4,13-17H2,1-3H3
InChIKeyJVDLRANIQXPFMM-UHFFFAOYSA-N
MW426.53 g/mol
LogP4.02
Rot. Bonds6

About 1-[4-[2-(4-fluorophenyl)acetyl]-1,4-diazepan-1-yl]-2-(4-propan-2-ylphenoxy)propan-1-one

1-[4-[2-(4-fluorophenyl)acetyl]-1,4-diazepan-1-yl]-2-(4-propan-2-ylphenoxy)propan-1-one (PubChem CID 108544454) has the molecular formula C25H31FN2O3 and a molecular weight of 426.53 g/mol. Its IUPAC name is 1-[4-[2-(4-fluorophenyl)acetyl]-1,4-diazepan-1-yl]-2-(4-propan-2-ylphenoxy)propan-1-one.

Molecular Properties

Compound Name1-[4-[2-(4-fluorophenyl)acetyl]-1,4-diazepan-1-yl]-2-(4-propan-2-ylphenoxy)propan-1-one
PubChem CID108544454
Molecular FormulaC25H31FN2O3
Molecular Weight426.53 g/mol
Exact Mass426.23
IUPAC Name1-[4-[2-(4-fluorophenyl)acetyl]-1,4-diazepan-1-yl]-2-(4-propan-2-ylphenoxy)propan-1-one
SMILESCC(Oc1ccc(C(C)C)cc1)C(=O)N1CCCN(C(=O)Cc2ccc(F)cc2)CC1
InChIInChI=1S/C25H31FN2O3/c1-18(2)21-7-11-23(12-8-21)31-19(3)25(30)28-14-4-13-27(15-16-28)24(29)17-20-5-9-22(26)10-6-20/h5-12,18-19H,4,13-17H2,1-3H3
InChIKeyJVDLRANIQXPFMM-UHFFFAOYSA-N
XLogP4.02
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.53
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[4-[2-(4-fluorophenyl)acetyl]-1,4-diazepan-1-yl]-2-(4-propan-2-ylphenoxy)propan-1-one with MolForge

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Related Compounds

1-[4-(2-phenylacetyl)piperazin-1-yl]-2-(4-propan-2-ylphenoxy)propan-1-one
CID 108534738
2-methyl-1-[4-[2-(4-propan-2-ylphenoxy)propanoyl]-1,4-diazepan-1-yl]propan-1-one
CID 108546843
1-[4-[2-(4-propan-2-ylphenoxy)propanoyl]-1,4-diazepan-1-yl]pentane-1,4-dione
CID 108546840
(2R)-2-(4-propan-2-ylphenoxy)-1-pyrrolidin-1-ylpropan-1-one
CID 95358331
1-[4-(4-fluorobenzoyl)piperazin-1-yl]-2-(4-propan-2-ylphenoxy)propan-1-one
CID 108533738
2-(4-fluorophenoxy)-1-(4-methyl-1,4-diazepan-1-yl)propan-1-one
CID 17165814
1-[4-[2-(4-aminophenyl)acetyl]piperazin-1-yl]-2-(4-ethylphenoxy)propan-1-one
CID 119796851
2-(4-fluorophenyl)-1-[4-[2-(4-fluorophenyl)acetyl]-1,4-diazepan-1-yl]ethanone
CID 110798689
1-[4-[2-(4-propan-2-ylphenoxy)propanoyl]piperazin-1-yl]pentane-1,4-dione
CID 108536062
1-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-2-(4-fluorophenoxy)propan-1-one
CID 167920139
2-(4-ethylphenoxy)-1-[4-[2-(4-ethylphenoxy)propanoyl]-1,4-diazepan-1-yl]propan-1-one
CID 4981285
1-[4-(3-cyclohexylpropanoyl)-1,4-diazepan-1-yl]-2-(4-propan-2-ylphenoxy)propan-1-one
CID 108546821

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(4-fluorophenyl)acetyl]-1,4-diazepan-1-yl]-2-(4-propan-2-ylphenoxy)propan-1-one?
The IUPAC name of 1-[4-[2-(4-fluorophenyl)acetyl]-1,4-diazepan-1-yl]-2-(4-propan-2-ylphenoxy)propan-1-one (CID 108544454) is 1-[4-[2-(4-fluorophenyl)acetyl]-1,4-diazepan-1-yl]-2-(4-propan-2-ylphenoxy)propan-1-one.
What is the SMILES notation for 1-[4-[2-(4-fluorophenyl)acetyl]-1,4-diazepan-1-yl]-2-(4-propan-2-ylphenoxy)propan-1-one?
The canonical SMILES for 1-[4-[2-(4-fluorophenyl)acetyl]-1,4-diazepan-1-yl]-2-(4-propan-2-ylphenoxy)propan-1-one is CC(Oc1ccc(C(C)C)cc1)C(=O)N1CCCN(C(=O)Cc2ccc(F)cc2)CC1.
What is the InChIKey of 1-[4-[2-(4-fluorophenyl)acetyl]-1,4-diazepan-1-yl]-2-(4-propan-2-ylphenoxy)propan-1-one?
The InChIKey is JVDLRANIQXPFMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31FN2O3/c1-18(2)21-7-11-23(12-8-21)31-19(3)25(30)28-14-4-13-27(15-16-28)24(29)17-20-5-9-22(26)10-6-20/h5-12,18-19H,4,13-17H2,1-3H3.
What are the key properties of 1-[4-[2-(4-fluorophenyl)acetyl]-1,4-diazepan-1-yl]-2-(4-propan-2-ylphenoxy)propan-1-one?
1-[4-[2-(4-fluorophenyl)acetyl]-1,4-diazepan-1-yl]-2-(4-propan-2-ylphenoxy)propan-1-one has a molecular weight of 426.53 g/mol, XLogP of 4.02, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(4-fluorophenyl)acetyl]-1,4-diazepan-1-yl]-2-(4-propan-2-ylphenoxy)propan-1-one is sourced from PubChem (CID 108544454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).