1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-3-(2,3,4-trimethoxyphenyl)propan-1-one

C23H29FN2O4 — CID 87030249

IUPAC1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-3-(2,3,4-trimethoxyphenyl)propan-1-one
SMILESCOc1ccc(CCC(=O)N2CCCN(c3ccc(F)cc3)CC2)c(OC)c1OC
InChIInChI=1S/C23H29FN2O4/c1-28-20-11-5-17(22(29-2)23(20)30-3)6-12-21(27)26-14-4-13-25(15-16-26)19-9-7-18(24)8-10-19/h5,7-11H,4,6,12-16H2,1-3H3
InChIKeyILCFNLXAYSRXKN-UHFFFAOYSA-N
MW416.49 g/mol
LogP3.52
Rot. Bonds7

About 1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-3-(2,3,4-trimethoxyphenyl)propan-1-one

1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-3-(2,3,4-trimethoxyphenyl)propan-1-one (PubChem CID 87030249) 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-(2,3,4-trimethoxyphenyl)propan-1-one.

Molecular Properties

Compound Name1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-3-(2,3,4-trimethoxyphenyl)propan-1-one
PubChem CID87030249
Molecular FormulaC23H29FN2O4
Molecular Weight416.49 g/mol
Exact Mass416.21
IUPAC Name1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-3-(2,3,4-trimethoxyphenyl)propan-1-one
SMILESCOc1ccc(CCC(=O)N2CCCN(c3ccc(F)cc3)CC2)c(OC)c1OC
InChIInChI=1S/C23H29FN2O4/c1-28-20-11-5-17(22(29-2)23(20)30-3)6-12-21(27)26-14-4-13-25(15-16-26)19-9-7-18(24)8-10-19/h5,7-11H,4,6,12-16H2,1-3H3
InChIKeyILCFNLXAYSRXKN-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

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Related Compounds

1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-3-(3,4,5-trimethoxyphenyl)propan-1-one
CID 87029946
4-(4-fluorophenyl)-N'-methyl-N-[2-(2,3,4-trimethoxyphenyl)ethyl]piperazine-1-carboximidamide;hydroiodide
CID 111165722
3-(2-methoxyphenyl)-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 110755813
3-(5-chloro-2-methoxyanilino)-1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one
CID 109027259
1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-4-pyrrolidin-1-ylpentan-1-one
CID 91785686
3-(2,6-dimethoxyphenyl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]propan-1-one
CID 100789580
1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-3-thiophen-2-ylpropan-1-one
CID 70756746
3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]propan-1-one
CID 70736702
[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
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-(2,3,4-trimethoxyphenyl)propan-1-one
CID 119639328
1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-3-(1,3-thiazol-4-yl)propan-1-one
CID 86877940

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-3-(2,3,4-trimethoxyphenyl)propan-1-one?
The IUPAC name of 1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-3-(2,3,4-trimethoxyphenyl)propan-1-one (CID 87030249) is 1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-3-(2,3,4-trimethoxyphenyl)propan-1-one.
What is the SMILES notation for 1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-3-(2,3,4-trimethoxyphenyl)propan-1-one?
The canonical SMILES for 1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-3-(2,3,4-trimethoxyphenyl)propan-1-one is COc1ccc(CCC(=O)N2CCCN(c3ccc(F)cc3)CC2)c(OC)c1OC.
What is the InChIKey of 1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-3-(2,3,4-trimethoxyphenyl)propan-1-one?
The InChIKey is ILCFNLXAYSRXKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29FN2O4/c1-28-20-11-5-17(22(29-2)23(20)30-3)6-12-21(27)26-14-4-13-25(15-16-26)19-9-7-18(24)8-10-19/h5,7-11H,4,6,12-16H2,1-3H3.
What are the key properties of 1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-3-(2,3,4-trimethoxyphenyl)propan-1-one?
1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-3-(2,3,4-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-(2,3,4-trimethoxyphenyl)propan-1-one is sourced from PubChem (CID 87030249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).