1-(3-chloro-1-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine;methanesulfonic acid

C21H28ClFN2O6S3 — CID 3055918

IUPAC1-(3-chloro-1-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine;methanesulfonic acid
SMILESCN1CCN(C2Cc3ccccc3Sc3c(F)cc(Cl)cc32)CC1.CS(=O)(=O)O.CS(=O)(=O)O
InChIInChI=1S/C19H20ClFN2S.2CH4O3S/c1-22-6-8-23(9-7-22)17-10-13-4-2-3-5-18(13)24-19-15(17)11-14(20)12-16(19)21;2*1-5(2,3)4/h2-5,11-12,17H,6-10H2,1H3;2*1H3,(H,2,3,4)
InChIKeyIVBZDVOZVZJZLI-UHFFFAOYSA-N
MW555.12 g/mol
LogP3.48
Rot. Bonds1

About 1-(3-chloro-1-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine;methanesulfonic acid

1-(3-chloro-1-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine;methanesulfonic acid (PubChem CID 3055918) has the molecular formula C21H28ClFN2O6S3 and a molecular weight of 555.12 g/mol. Its IUPAC name is 1-(3-chloro-1-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine;methanesulfonic acid.

Molecular Properties

Compound Name1-(3-chloro-1-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine;methanesulfonic acid
PubChem CID3055918
Molecular FormulaC21H28ClFN2O6S3
Molecular Weight555.12 g/mol
Exact Mass554.08
IUPAC Name1-(3-chloro-1-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine;methanesulfonic acid
SMILESCN1CCN(C2Cc3ccccc3Sc3c(F)cc(Cl)cc32)CC1.CS(=O)(=O)O.CS(=O)(=O)O
InChIInChI=1S/C19H20ClFN2S.2CH4O3S/c1-22-6-8-23(9-7-22)17-10-13-4-2-3-5-18(13)24-19-15(17)11-14(20)12-16(19)21;2*1-5(2,3)4/h2-5,11-12,17H,6-10H2,1H3;2*1H3,(H,2,3,4)
InChIKeyIVBZDVOZVZJZLI-UHFFFAOYSA-N
XLogP3.48
TPSA115.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.12
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

Octoclothepine
CID 1238
Clorotepine, (R)-
CID 6603950
Clorotepine, (S)-
CID 12765746
Piperazine, 1-(2-chloro-7-fluorodibenzo(b,f)thiepin-10-yl)-4-methyl-, monomethanesulfonate
CID 3041892
Piperazine, 1-(2-chloro-10,11-dihydro-7-fluorodibenzo(b,f)thiepin-10-yl)-4-methyl-, monomethanesulfonate
CID 3041882
1-(9-Chloro-3-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine
CID 3041990
CID 21151824
CID 21151824
1-(2-Chloro-10,11-dihydrodibenzo(b,f)thiepin-10-yl)-4-methylpiperazine
CID 199716
1-(3-Chloro-8-fluorodibenzo[b,f]thiepin-10-yl)-4-methylpiperazine
CID 9549638
1-(6-Chloro-10,11-dihydrodibenzo[b,f]thiepin-10-yl)piperazine
CID 15945688
1-(3-Chloro-2,9-difluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine;methanesulfonic acid;hydrate
CID 21152150
1-(8-Chloro-2-fluoro-10,11-dihydrodibenzo[b,f]thiepin-10-yl)-4-methylpiperazine
CID 23723132

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-1-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine;methanesulfonic acid?
The IUPAC name of 1-(3-chloro-1-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine;methanesulfonic acid (CID 3055918) is 1-(3-chloro-1-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine;methanesulfonic acid.
What is the SMILES notation for 1-(3-chloro-1-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine;methanesulfonic acid?
The canonical SMILES for 1-(3-chloro-1-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine;methanesulfonic acid is CN1CCN(C2Cc3ccccc3Sc3c(F)cc(Cl)cc32)CC1.CS(=O)(=O)O.CS(=O)(=O)O.
What is the InChIKey of 1-(3-chloro-1-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine;methanesulfonic acid?
The InChIKey is IVBZDVOZVZJZLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClFN2S.2CH4O3S/c1-22-6-8-23(9-7-22)17-10-13-4-2-3-5-18(13)24-19-15(17)11-14(20)12-16(19)21;2*1-5(2,3)4/h2-5,11-12,17H,6-10H2,1H3;2*1H3,(H,2,3,4).
What are the key properties of 1-(3-chloro-1-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine;methanesulfonic acid?
1-(3-chloro-1-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine;methanesulfonic acid has a molecular weight of 555.12 g/mol, XLogP of 3.48, 1 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-1-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine;methanesulfonic acid is sourced from PubChem (CID 3055918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).