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

C24H29FN2O3S — CID 60618651

IUPAC1-[4-[3-(2-fluorophenyl)sulfanylpropanoyl]-1,4-diazepan-1-yl]-3-(4-methoxyphenyl)propan-1-one
SMILESCOc1ccc(CCC(=O)N2CCCN(C(=O)CCSc3ccccc3F)CC2)cc1
InChIInChI=1S/C24H29FN2O3S/c1-30-20-10-7-19(8-11-20)9-12-23(28)26-14-4-15-27(17-16-26)24(29)13-18-31-22-6-3-2-5-21(22)25/h2-3,5-8,10-11H,4,9,12-18H2,1H3
InChIKeyJPAIMVRXLODQFN-UHFFFAOYSA-N
MW444.57 g/mol
LogP4.01
Rot. Bonds8

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

1-[4-[3-(2-fluorophenyl)sulfanylpropanoyl]-1,4-diazepan-1-yl]-3-(4-methoxyphenyl)propan-1-one (PubChem CID 60618651) has the molecular formula C24H29FN2O3S and a molecular weight of 444.57 g/mol. Its IUPAC name is 1-[4-[3-(2-fluorophenyl)sulfanylpropanoyl]-1,4-diazepan-1-yl]-3-(4-methoxyphenyl)propan-1-one.

Molecular Properties

Compound Name1-[4-[3-(2-fluorophenyl)sulfanylpropanoyl]-1,4-diazepan-1-yl]-3-(4-methoxyphenyl)propan-1-one
PubChem CID60618651
Molecular FormulaC24H29FN2O3S
Molecular Weight444.57 g/mol
Exact Mass444.19
IUPAC Name1-[4-[3-(2-fluorophenyl)sulfanylpropanoyl]-1,4-diazepan-1-yl]-3-(4-methoxyphenyl)propan-1-one
SMILESCOc1ccc(CCC(=O)N2CCCN(C(=O)CCSc3ccccc3F)CC2)cc1
InChIInChI=1S/C24H29FN2O3S/c1-30-20-10-7-19(8-11-20)9-12-23(28)26-14-4-15-27(17-16-26)24(29)13-18-31-22-6-3-2-5-21(22)25/h2-3,5-8,10-11H,4,9,12-18H2,1H3
InChIKeyJPAIMVRXLODQFN-UHFFFAOYSA-N
XLogP4.01
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.57
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[4-[3-(2-fluorophenyl)sulfanylpropanoyl]-1,4-diazepan-1-yl]-3-(4-methoxyphenyl)propan-1-one with MolForge

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Related Compounds

1-[4-(3-aminopropanoyl)piperazin-1-yl]-3-(4-methoxyphenyl)propan-1-one
CID 119306765
3-(4-fluorophenyl)-1-[4-[2-(4-methoxyphenyl)acetyl]-1,4-diazepan-1-yl]propan-1-one
CID 110611368
ethyl 4-[3-(4-methoxyphenyl)propanoyl]-1,4-diazepane-1-carboxylate
CID 110799154
1-[4-[3-(4-methoxyphenyl)propanoyl]piperazin-1-yl]butan-1-one
CID 110365914
3-(4-methoxyphenyl)-1-[4-(2-methoxy-2-phenylacetyl)piperazin-1-yl]propan-1-one
CID 60591801
1-[4-[2-(4-aminophenyl)acetyl]-1,4-diazepan-1-yl]-3-(4-methoxyphenyl)propan-1-one;hydrochloride
CID 119762590
3-(4-methoxyphenyl)-1-[4-(2-naphthalen-2-ylacetyl)piperazin-1-yl]propan-1-one
CID 48873820
1-[2-[4-[3-(4-methoxyphenyl)propanoyl]piperazin-1-yl]-2-oxo-1-phenylethyl]piperidin-2-one
CID 56504681
3-(2-fluorophenyl)sulfanyl-1-(3-hydroxy-3-methylpiperidin-1-yl)propan-1-one
CID 115875074
1-[4-[3-(4-methoxyphenyl)propanoyl]-1,4-diazepan-1-yl]-2-methyl-3-(methylamino)propan-1-one;hydrochloride
CID 119762608
3-(4-methoxyphenyl)-1-[3-(2-methylsulfanylbenzoyl)piperidin-1-yl]propan-1-one
CID 45167786
2-(2-fluorophenyl)sulfanyl-1-pyrrolidin-1-ylethanone
CID 39965228

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-(2-fluorophenyl)sulfanylpropanoyl]-1,4-diazepan-1-yl]-3-(4-methoxyphenyl)propan-1-one?
The IUPAC name of 1-[4-[3-(2-fluorophenyl)sulfanylpropanoyl]-1,4-diazepan-1-yl]-3-(4-methoxyphenyl)propan-1-one (CID 60618651) is 1-[4-[3-(2-fluorophenyl)sulfanylpropanoyl]-1,4-diazepan-1-yl]-3-(4-methoxyphenyl)propan-1-one.
What is the SMILES notation for 1-[4-[3-(2-fluorophenyl)sulfanylpropanoyl]-1,4-diazepan-1-yl]-3-(4-methoxyphenyl)propan-1-one?
The canonical SMILES for 1-[4-[3-(2-fluorophenyl)sulfanylpropanoyl]-1,4-diazepan-1-yl]-3-(4-methoxyphenyl)propan-1-one is COc1ccc(CCC(=O)N2CCCN(C(=O)CCSc3ccccc3F)CC2)cc1.
What is the InChIKey of 1-[4-[3-(2-fluorophenyl)sulfanylpropanoyl]-1,4-diazepan-1-yl]-3-(4-methoxyphenyl)propan-1-one?
The InChIKey is JPAIMVRXLODQFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29FN2O3S/c1-30-20-10-7-19(8-11-20)9-12-23(28)26-14-4-15-27(17-16-26)24(29)13-18-31-22-6-3-2-5-21(22)25/h2-3,5-8,10-11H,4,9,12-18H2,1H3.
What are the key properties of 1-[4-[3-(2-fluorophenyl)sulfanylpropanoyl]-1,4-diazepan-1-yl]-3-(4-methoxyphenyl)propan-1-one?
1-[4-[3-(2-fluorophenyl)sulfanylpropanoyl]-1,4-diazepan-1-yl]-3-(4-methoxyphenyl)propan-1-one has a molecular weight of 444.57 g/mol, XLogP of 4.01, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-(2-fluorophenyl)sulfanylpropanoyl]-1,4-diazepan-1-yl]-3-(4-methoxyphenyl)propan-1-one is sourced from PubChem (CID 60618651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).