3-[4-(9-fluoro-3-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]propan-1-ol

C24H31FN2OS — CID 13076174

IUPAC3-[4-(9-fluoro-3-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]propan-1-ol
SMILESCC(C)c1ccc2c(c1)C(N1CCN(CCCO)CC1)Cc1ccc(F)cc1S2
InChIInChI=1S/C24H31FN2OS/c1-17(2)18-5-7-23-21(14-18)22(15-19-4-6-20(25)16-24(19)29-23)27-11-9-26(10-12-27)8-3-13-28/h4-7,14,16-17,22,28H,3,8-13,15H2,1-2H3
InChIKeyLQQXJWBHFLDGIE-UHFFFAOYSA-N
MW414.59 g/mol
LogP4.70
Rot. Bonds5

About 3-[4-(9-fluoro-3-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]propan-1-ol

3-[4-(9-fluoro-3-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]propan-1-ol (PubChem CID 13076174) has the molecular formula C24H31FN2OS and a molecular weight of 414.59 g/mol. Its IUPAC name is 3-[4-(9-fluoro-3-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]propan-1-ol.

Molecular Properties

Compound Name3-[4-(9-fluoro-3-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]propan-1-ol
PubChem CID13076174
Molecular FormulaC24H31FN2OS
Molecular Weight414.59 g/mol
Exact Mass414.21
IUPAC Name3-[4-(9-fluoro-3-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]propan-1-ol
SMILESCC(C)c1ccc2c(c1)C(N1CCN(CCCO)CC1)Cc1ccc(F)cc1S2
InChIInChI=1S/C24H31FN2OS/c1-17(2)18-5-7-23-21(14-18)22(15-19-4-6-20(25)16-24(19)29-23)27-11-9-26(10-12-27)8-3-13-28/h4-7,14,16-17,22,28H,3,8-13,15H2,1-2H3
InChIKeyLQQXJWBHFLDGIE-UHFFFAOYSA-N
XLogP4.70
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.59
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_thio_676_A(10)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(9-fluoro-3-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]propan-1-ol?
The IUPAC name of 3-[4-(9-fluoro-3-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]propan-1-ol (CID 13076174) is 3-[4-(9-fluoro-3-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]propan-1-ol.
What is the SMILES notation for 3-[4-(9-fluoro-3-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]propan-1-ol?
The canonical SMILES for 3-[4-(9-fluoro-3-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]propan-1-ol is CC(C)c1ccc2c(c1)C(N1CCN(CCCO)CC1)Cc1ccc(F)cc1S2.
What is the InChIKey of 3-[4-(9-fluoro-3-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]propan-1-ol?
The InChIKey is LQQXJWBHFLDGIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31FN2OS/c1-17(2)18-5-7-23-21(14-18)22(15-19-4-6-20(25)16-24(19)29-23)27-11-9-26(10-12-27)8-3-13-28/h4-7,14,16-17,22,28H,3,8-13,15H2,1-2H3.
What are the key properties of 3-[4-(9-fluoro-3-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]propan-1-ol?
3-[4-(9-fluoro-3-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]propan-1-ol has a molecular weight of 414.59 g/mol, XLogP of 4.70, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(9-fluoro-3-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]propan-1-ol is sourced from PubChem (CID 13076174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).