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

C21H24ClFN2OS — CID 3041889

IUPAC3-[4-(3-chloro-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazin-1-yl]propan-1-ol
SMILESOCCCN1CCN(C2Cc3cc(Cl)ccc3Sc3cc(F)ccc32)CC1
InChIInChI=1S/C21H24ClFN2OS/c22-16-2-5-20-15(12-16)13-19(18-4-3-17(23)14-21(18)27-20)25-9-7-24(8-10-25)6-1-11-26/h2-5,12,14,19,26H,1,6-11,13H2
InChIKeyGSAYMGGXTURNMD-UHFFFAOYSA-N
MW406.95 g/mol
LogP4.23
Rot. Bonds4

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

3-[4-(3-chloro-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazin-1-yl]propan-1-ol (PubChem CID 3041889) has the molecular formula C21H24ClFN2OS and a molecular weight of 406.95 g/mol. Its IUPAC name is 3-[4-(3-chloro-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazin-1-yl]propan-1-ol.

Molecular Properties

Compound Name3-[4-(3-chloro-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazin-1-yl]propan-1-ol
PubChem CID3041889
Molecular FormulaC21H24ClFN2OS
Molecular Weight406.95 g/mol
Exact Mass406.13
IUPAC Name3-[4-(3-chloro-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazin-1-yl]propan-1-ol
SMILESOCCCN1CCN(C2Cc3cc(Cl)ccc3Sc3cc(F)ccc32)CC1
InChIInChI=1S/C21H24ClFN2OS/c22-16-2-5-20-15(12-16)13-19(18-4-3-17(23)14-21(18)27-20)25-9-7-24(8-10-25)6-1-11-26/h2-5,12,14,19,26H,1,6-11,13H2
InChIKeyGSAYMGGXTURNMD-UHFFFAOYSA-N
XLogP4.23
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.95
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

Octoclothepine
CID 1238
Clorotepine, (R)-
CID 6603950
Clorotepine, (S)-
CID 12765746
Xanthiol
CID 28361
Piperazine, 1-(2-chloro-10,11-dihydro-7-fluorodibenzo(b,f)thiepin-10-yl)-4-methyl-, monomethanesulfonate
CID 3041882
3-[4-(3-Chloro-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazin-1-yl]propanamide
CID 128684
1-(3-Chloro-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)-4-[2-(1,3-dioxolan-2-yl)ethyl]piperazine
CID 3064516
Xanthiol hydrochloride
CID 28360
4-(2-Chloro-10,11-dihydrodibenzo(b,f)thiepin-10-yl)-1-piperazineethanol
CID 151604
1-(9-Chloro-3-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine
CID 3041990
1-(8-Chloro-10,11-dihydrodibenzo[b,f]thiepin-10-yl)-4-(3-methoxypropyl)piperazine
CID 13446805
(Z)-but-2-enedioic acid;2-[4-(3-chloro-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]ethanol
CID 44521949

Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-chloro-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazin-1-yl]propan-1-ol?
The IUPAC name of 3-[4-(3-chloro-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazin-1-yl]propan-1-ol (CID 3041889) is 3-[4-(3-chloro-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazin-1-yl]propan-1-ol.
What is the SMILES notation for 3-[4-(3-chloro-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazin-1-yl]propan-1-ol?
The canonical SMILES for 3-[4-(3-chloro-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazin-1-yl]propan-1-ol is OCCCN1CCN(C2Cc3cc(Cl)ccc3Sc3cc(F)ccc32)CC1.
What is the InChIKey of 3-[4-(3-chloro-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazin-1-yl]propan-1-ol?
The InChIKey is GSAYMGGXTURNMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClFN2OS/c22-16-2-5-20-15(12-16)13-19(18-4-3-17(23)14-21(18)27-20)25-9-7-24(8-10-25)6-1-11-26/h2-5,12,14,19,26H,1,6-11,13H2.
What are the key properties of 3-[4-(3-chloro-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazin-1-yl]propan-1-ol?
3-[4-(3-chloro-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazin-1-yl]propan-1-ol has a molecular weight of 406.95 g/mol, XLogP of 4.23, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-chloro-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazin-1-yl]propan-1-ol is sourced from PubChem (CID 3041889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).