1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-3-(3,4,5-trimethoxyphenyl)propan-1-one

C23H29FN2O4 — CID 87029946

IUPAC1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-3-(3,4,5-trimethoxyphenyl)propan-1-one
SMILESCOc1cc(CCC(=O)N2CCCN(c3ccc(F)cc3)CC2)cc(OC)c1OC
InChIInChI=1S/C23H29FN2O4/c1-28-20-15-17(16-21(29-2)23(20)30-3)5-10-22(27)26-12-4-11-25(13-14-26)19-8-6-18(24)7-9-19/h6-9,15-16H,4-5,10-14H2,1-3H3
InChIKeyRQUQBFUNOPKULT-UHFFFAOYSA-N
MW416.49 g/mol
LogP3.52
Rot. Bonds7

About 1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-3-(3,4,5-trimethoxyphenyl)propan-1-one

1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-3-(3,4,5-trimethoxyphenyl)propan-1-one (PubChem CID 87029946) has the molecular formula C23H29FN2O4 and a molecular weight of 416.49 g/mol. Its IUPAC name is 1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-3-(3,4,5-trimethoxyphenyl)propan-1-one.

Molecular Properties

Compound Name1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-3-(3,4,5-trimethoxyphenyl)propan-1-one
PubChem CID87029946
Molecular FormulaC23H29FN2O4
Molecular Weight416.49 g/mol
Exact Mass416.21
IUPAC Name1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-3-(3,4,5-trimethoxyphenyl)propan-1-one
SMILESCOc1cc(CCC(=O)N2CCCN(c3ccc(F)cc3)CC2)cc(OC)c1OC
InChIInChI=1S/C23H29FN2O4/c1-28-20-15-17(16-21(29-2)23(20)30-3)5-10-22(27)26-12-4-11-25(13-14-26)19-8-6-18(24)7-9-19/h6-9,15-16H,4-5,10-14H2,1-3H3
InChIKeyRQUQBFUNOPKULT-UHFFFAOYSA-N
XLogP3.52
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.49
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-3-(3,4,5-trimethoxyphenyl)propan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-3-(2,3,4-trimethoxyphenyl)propan-1-one
CID 87030249
1-(4-pyridin-4-ylpiperazin-1-yl)-3-(3,4,5-trimethoxyphenyl)propan-1-one
CID 18456346
1-[4-(3-chlorophenyl)piperazin-1-yl]-3-(3,4,5-trimethoxyphenyl)propan-1-one
CID 2683207
[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-(4,6,7-trimethoxy-1H-indol-2-yl)methanone
CID 87042277
3-(4-ethylphenyl)-1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one
CID 41448906
3-(3,4-dimethoxyphenyl)-1-[4-(4-methylphenyl)piperazin-1-yl]propan-1-one
CID 113075310
1-[4-(4-hydroxyphenyl)piperazin-1-yl]-2-(3,4,5-trimethoxyphenyl)ethanone
CID 8779416
1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-4-pyrrolidin-1-ylpentan-1-one
CID 91785686
1-(3,4-dimethylphenyl)-4-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]butane-1,4-dione
CID 87042241
4-(4-fluorophenyl)-N'-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide
CID 111165499
3-(3-fluoro-4-methoxyphenyl)-1-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]propan-1-one
CID 134010080
1-[4-[2-(2-fluorophenoxy)ethyl]piperazin-1-yl]-3-(3,4,5-trimethoxyphenyl)propan-1-one;hydrochloride
CID 67298802

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-3-(3,4,5-trimethoxyphenyl)propan-1-one?
The IUPAC name of 1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-3-(3,4,5-trimethoxyphenyl)propan-1-one (CID 87029946) is 1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-3-(3,4,5-trimethoxyphenyl)propan-1-one.
What is the SMILES notation for 1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-3-(3,4,5-trimethoxyphenyl)propan-1-one?
The canonical SMILES for 1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-3-(3,4,5-trimethoxyphenyl)propan-1-one is COc1cc(CCC(=O)N2CCCN(c3ccc(F)cc3)CC2)cc(OC)c1OC.
What is the InChIKey of 1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-3-(3,4,5-trimethoxyphenyl)propan-1-one?
The InChIKey is RQUQBFUNOPKULT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29FN2O4/c1-28-20-15-17(16-21(29-2)23(20)30-3)5-10-22(27)26-12-4-11-25(13-14-26)19-8-6-18(24)7-9-19/h6-9,15-16H,4-5,10-14H2,1-3H3.
What are the key properties of 1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-3-(3,4,5-trimethoxyphenyl)propan-1-one?
1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-3-(3,4,5-trimethoxyphenyl)propan-1-one has a molecular weight of 416.49 g/mol, XLogP of 3.52, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-3-(3,4,5-trimethoxyphenyl)propan-1-one is sourced from PubChem (CID 87029946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).