1-[4-[2-(3,4-dimethoxyphenyl)acetyl]-1,4-diazepan-1-yl]-2-(4-fluorophenyl)ethanone

C23H27FN2O4 — CID 108544494

IUPAC1-[4-[2-(3,4-dimethoxyphenyl)acetyl]-1,4-diazepan-1-yl]-2-(4-fluorophenyl)ethanone
SMILESCOc1ccc(CC(=O)N2CCCN(C(=O)Cc3ccc(F)cc3)CC2)cc1OC
InChIInChI=1S/C23H27FN2O4/c1-29-20-9-6-18(14-21(20)30-2)16-23(28)26-11-3-10-25(12-13-26)22(27)15-17-4-7-19(24)8-5-17/h4-9,14H,3,10-13,15-16H2,1-2H3
InChIKeyOBQGFRLLLBDFDU-UHFFFAOYSA-N
MW414.48 g/mol
LogP2.69
Rot. Bonds6

About 1-[4-[2-(3,4-dimethoxyphenyl)acetyl]-1,4-diazepan-1-yl]-2-(4-fluorophenyl)ethanone

1-[4-[2-(3,4-dimethoxyphenyl)acetyl]-1,4-diazepan-1-yl]-2-(4-fluorophenyl)ethanone (PubChem CID 108544494) has the molecular formula C23H27FN2O4 and a molecular weight of 414.48 g/mol. Its IUPAC name is 1-[4-[2-(3,4-dimethoxyphenyl)acetyl]-1,4-diazepan-1-yl]-2-(4-fluorophenyl)ethanone.

Molecular Properties

Compound Name1-[4-[2-(3,4-dimethoxyphenyl)acetyl]-1,4-diazepan-1-yl]-2-(4-fluorophenyl)ethanone
PubChem CID108544494
Molecular FormulaC23H27FN2O4
Molecular Weight414.48 g/mol
Exact Mass414.20
IUPAC Name1-[4-[2-(3,4-dimethoxyphenyl)acetyl]-1,4-diazepan-1-yl]-2-(4-fluorophenyl)ethanone
SMILESCOc1ccc(CC(=O)N2CCCN(C(=O)Cc3ccc(F)cc3)CC2)cc1OC
InChIInChI=1S/C23H27FN2O4/c1-29-20-9-6-18(14-21(20)30-2)16-23(28)26-11-3-10-25(12-13-26)22(27)15-17-4-7-19(24)8-5-17/h4-9,14H,3,10-13,15-16H2,1-2H3
InChIKeyOBQGFRLLLBDFDU-UHFFFAOYSA-N
XLogP2.69
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.48
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[4-[2-(3,4-dimethoxyphenyl)acetyl]-1,4-diazepan-1-yl]-2-(4-fluorophenyl)ethanone with MolForge

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Related Compounds

1-[4-[2-(3,4-dimethoxyphenyl)acetyl]-1,4-diazepan-1-yl]butan-1-one
CID 110805950
ethyl 4-[2-(3,4-dimethoxyphenyl)acetyl]-1,4-diazepane-1-carboxylate
CID 110808927
2-(4-fluorophenyl)-1-[4-[2-(4-fluorophenyl)acetyl]-1,4-diazepan-1-yl]ethanone
CID 110798689
1-[4-[2-(3,4-dimethoxyphenyl)acetyl]-1,4-diazepan-1-yl]pentan-1-one
CID 110806647
2-(3,4-dimethoxyphenyl)-1-(4-methylpiperazin-1-yl)ethanone chloride
CID 53346891
2-(3,4-dimethoxyphenyl)-1-[4-(pyridine-4-carbonyl)-1,4-diazepan-1-yl]ethanone
CID 108547964
2-(3,4-dimethoxyphenyl)-1-[4-(4-fluorophenyl)sulfonylpiperidin-1-yl]ethanone
CID 90589610
1-(azepan-1-yl)-2-(3-fluoro-4-methoxyphenyl)ethanone
CID 60667511
1-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-2-(4-fluorophenyl)ethanone
CID 9452417
2-(3,4-dimethoxyphenyl)-1-[4-[4-(trifluoromethyl)benzoyl]-1,4-diazepan-1-yl]ethanone
CID 108548107
1-[4-(4-fluorobenzoyl)piperazin-1-yl]-2-(3-fluoro-4-methoxyphenyl)ethanone
CID 110802400
2-(4-fluorophenyl)-1-[4-(2-methoxy-5-methylbenzoyl)piperazin-1-yl]ethanone
CID 55657486

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(3,4-dimethoxyphenyl)acetyl]-1,4-diazepan-1-yl]-2-(4-fluorophenyl)ethanone?
The IUPAC name of 1-[4-[2-(3,4-dimethoxyphenyl)acetyl]-1,4-diazepan-1-yl]-2-(4-fluorophenyl)ethanone (CID 108544494) is 1-[4-[2-(3,4-dimethoxyphenyl)acetyl]-1,4-diazepan-1-yl]-2-(4-fluorophenyl)ethanone.
What is the SMILES notation for 1-[4-[2-(3,4-dimethoxyphenyl)acetyl]-1,4-diazepan-1-yl]-2-(4-fluorophenyl)ethanone?
The canonical SMILES for 1-[4-[2-(3,4-dimethoxyphenyl)acetyl]-1,4-diazepan-1-yl]-2-(4-fluorophenyl)ethanone is COc1ccc(CC(=O)N2CCCN(C(=O)Cc3ccc(F)cc3)CC2)cc1OC.
What is the InChIKey of 1-[4-[2-(3,4-dimethoxyphenyl)acetyl]-1,4-diazepan-1-yl]-2-(4-fluorophenyl)ethanone?
The InChIKey is OBQGFRLLLBDFDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN2O4/c1-29-20-9-6-18(14-21(20)30-2)16-23(28)26-11-3-10-25(12-13-26)22(27)15-17-4-7-19(24)8-5-17/h4-9,14H,3,10-13,15-16H2,1-2H3.
What are the key properties of 1-[4-[2-(3,4-dimethoxyphenyl)acetyl]-1,4-diazepan-1-yl]-2-(4-fluorophenyl)ethanone?
1-[4-[2-(3,4-dimethoxyphenyl)acetyl]-1,4-diazepan-1-yl]-2-(4-fluorophenyl)ethanone has a molecular weight of 414.48 g/mol, XLogP of 2.69, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(3,4-dimethoxyphenyl)acetyl]-1,4-diazepan-1-yl]-2-(4-fluorophenyl)ethanone is sourced from PubChem (CID 108544494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).