3-[4-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)piperazin-1-yl]-1-(5-fluoro-1-benzothiophen-3-yl)propan-1-ol

C24H27FN2O3S — CID 11123104

IUPAC3-[4-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)piperazin-1-yl]-1-(5-fluoro-1-benzothiophen-3-yl)propan-1-ol
SMILESOC(CCN1CCN(c2cccc3c2OCCCO3)CC1)c1csc2ccc(F)cc12
InChIInChI=1S/C24H27FN2O3S/c25-17-5-6-23-18(15-17)19(16-31-23)21(28)7-8-26-9-11-27(12-10-26)20-3-1-4-22-24(20)30-14-2-13-29-22/h1,3-6,15-16,21,28H,2,7-14H2
InChIKeyRVCCCACLJWVHEM-UHFFFAOYSA-N
MW442.56 g/mol
LogP4.45
Rot. Bonds5

About 3-[4-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)piperazin-1-yl]-1-(5-fluoro-1-benzothiophen-3-yl)propan-1-ol

3-[4-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)piperazin-1-yl]-1-(5-fluoro-1-benzothiophen-3-yl)propan-1-ol (PubChem CID 11123104) has the molecular formula C24H27FN2O3S and a molecular weight of 442.56 g/mol. Its IUPAC name is 3-[4-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)piperazin-1-yl]-1-(5-fluoro-1-benzothiophen-3-yl)propan-1-ol.

Molecular Properties

Compound Name3-[4-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)piperazin-1-yl]-1-(5-fluoro-1-benzothiophen-3-yl)propan-1-ol
PubChem CID11123104
Molecular FormulaC24H27FN2O3S
Molecular Weight442.56 g/mol
Exact Mass442.17
IUPAC Name3-[4-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)piperazin-1-yl]-1-(5-fluoro-1-benzothiophen-3-yl)propan-1-ol
SMILESOC(CCN1CCN(c2cccc3c2OCCCO3)CC1)c1csc2ccc(F)cc12
InChIInChI=1S/C24H27FN2O3S/c25-17-5-6-23-18(15-17)19(16-31-23)21(28)7-8-26-9-11-27(12-10-26)20-3-1-4-22-24(20)30-14-2-13-29-22/h1,3-6,15-16,21,28H,2,7-14H2
InChIKeyRVCCCACLJWVHEM-UHFFFAOYSA-N
XLogP4.45
TPSA45.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.56
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[4-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)piperazin-1-yl]-1-(5-fluoro-1-benzothiophen-3-yl)propan-1-ol with MolForge

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Launch Full Analysis

Related Compounds

1-(Benzo[b]thiophene-3-yl)-3-[4-(2-methoxyphenyl)piperazino]-1-propanol
CID 9886269
1-(5-Fluoro-1-benzothiophen-3-yl)-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-ol
CID 10069586
3-(4-(2,3-Dihydrobenzo[b][1,4]dioxin-5-yl)piperazin-1-yl)-1-(5-fluorobenzo[b]thiophen-3-yl)propan-1-ol
CID 10180988
1-(1-Benzothiophen-3-yl)-3-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]propan-1-ol
CID 10319395
1-Benzo[b]thiophen-3-yl-3-[4-(4-fluoro-2-methoxy-phenyl)-piperazin-1-yl]-propan-1-ol
CID 10621014
1-(benzo[b]thiophen-3-yl)-3-(4-(3,4-dihydro-2H-benzo[b][1,4]dioxepin-6-yl)piperazin-1-yl)propan-1-ol
CID 11091176
3-(4-Benzo[1,3]dioxol-4-yl-piperazin-1-yl)-1-(5-fluoro-benzo[b]thiophen-3-yl)-propan-1-ol
CID 11090981
1-(1-Benzothiophen-3-ylmethyl)-4-(2-ethoxyphenyl)piperazine
CID 11451022
3-[4-(1,3-Benzodioxol-4-yl)-3-methylpiperazin-1-yl]-1-(5-fluoro-1-benzothiophen-3-yl)propan-1-ol
CID 46886862
1-(3,5-Dimethyl-1-benzothiophen-2-yl)-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-ol
CID 10001622
1-(5-Fluoro-1-benzothiophen-2-yl)-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-ol
CID 44215302
1-[2-(1-Benzothiophen-3-yl)ethyl]-4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazine
CID 44211447

Frequently Asked Questions

What is the IUPAC name of 3-[4-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)piperazin-1-yl]-1-(5-fluoro-1-benzothiophen-3-yl)propan-1-ol?
The IUPAC name of 3-[4-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)piperazin-1-yl]-1-(5-fluoro-1-benzothiophen-3-yl)propan-1-ol (CID 11123104) is 3-[4-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)piperazin-1-yl]-1-(5-fluoro-1-benzothiophen-3-yl)propan-1-ol.
What is the SMILES notation for 3-[4-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)piperazin-1-yl]-1-(5-fluoro-1-benzothiophen-3-yl)propan-1-ol?
The canonical SMILES for 3-[4-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)piperazin-1-yl]-1-(5-fluoro-1-benzothiophen-3-yl)propan-1-ol is OC(CCN1CCN(c2cccc3c2OCCCO3)CC1)c1csc2ccc(F)cc12.
What is the InChIKey of 3-[4-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)piperazin-1-yl]-1-(5-fluoro-1-benzothiophen-3-yl)propan-1-ol?
The InChIKey is RVCCCACLJWVHEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN2O3S/c25-17-5-6-23-18(15-17)19(16-31-23)21(28)7-8-26-9-11-27(12-10-26)20-3-1-4-22-24(20)30-14-2-13-29-22/h1,3-6,15-16,21,28H,2,7-14H2.
What are the key properties of 3-[4-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)piperazin-1-yl]-1-(5-fluoro-1-benzothiophen-3-yl)propan-1-ol?
3-[4-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)piperazin-1-yl]-1-(5-fluoro-1-benzothiophen-3-yl)propan-1-ol has a molecular weight of 442.56 g/mol, XLogP of 4.45, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)piperazin-1-yl]-1-(5-fluoro-1-benzothiophen-3-yl)propan-1-ol is sourced from PubChem (CID 11123104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).