1-(3-chloro-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)-4-methylpiperazine;methanesulfonic acid

C20H24ClFN2O3S2 — CID 3041882

IUPAC1-(3-chloro-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)-4-methylpiperazine;methanesulfonic acid
SMILESCN1CCN(C2Cc3cc(Cl)ccc3Sc3cc(F)ccc32)CC1.CS(=O)(=O)O
InChIInChI=1S/C19H20ClFN2S.CH4O3S/c1-22-6-8-23(9-7-22)17-11-13-10-14(20)2-5-18(13)24-19-12-15(21)3-4-16(17)19;1-5(2,3)4/h2-5,10,12,17H,6-9,11H2,1H3;1H3,(H,2,3,4)
InChIKeyQFLLCXHXIPCVAE-UHFFFAOYSA-N
MW459.01 g/mol
LogP3.98
Rot. Bonds1

About 1-(3-chloro-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)-4-methylpiperazine;methanesulfonic acid

1-(3-chloro-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)-4-methylpiperazine;methanesulfonic acid (PubChem CID 3041882) has the molecular formula C20H24ClFN2O3S2 and a molecular weight of 459.01 g/mol. Its IUPAC name is 1-(3-chloro-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)-4-methylpiperazine;methanesulfonic acid.

Molecular Properties

Compound Name1-(3-chloro-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)-4-methylpiperazine;methanesulfonic acid
PubChem CID3041882
Molecular FormulaC20H24ClFN2O3S2
Molecular Weight459.01 g/mol
Exact Mass458.09
IUPAC Name1-(3-chloro-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)-4-methylpiperazine;methanesulfonic acid
SMILESCN1CCN(C2Cc3cc(Cl)ccc3Sc3cc(F)ccc32)CC1.CS(=O)(=O)O
InChIInChI=1S/C19H20ClFN2S.CH4O3S/c1-22-6-8-23(9-7-22)17-11-13-10-14(20)2-5-18(13)24-19-12-15(21)3-4-16(17)19;1-5(2,3)4/h2-5,10,12,17H,6-9,11H2,1H3;1H3,(H,2,3,4)
InChIKeyQFLLCXHXIPCVAE-UHFFFAOYSA-N
XLogP3.98
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.01
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)-4-methylpiperazine;methanesulfonic acid?
The IUPAC name of 1-(3-chloro-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)-4-methylpiperazine;methanesulfonic acid (CID 3041882) is 1-(3-chloro-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)-4-methylpiperazine;methanesulfonic acid.
What is the SMILES notation for 1-(3-chloro-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)-4-methylpiperazine;methanesulfonic acid?
The canonical SMILES for 1-(3-chloro-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)-4-methylpiperazine;methanesulfonic acid is CN1CCN(C2Cc3cc(Cl)ccc3Sc3cc(F)ccc32)CC1.CS(=O)(=O)O.
What is the InChIKey of 1-(3-chloro-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)-4-methylpiperazine;methanesulfonic acid?
The InChIKey is QFLLCXHXIPCVAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClFN2S.CH4O3S/c1-22-6-8-23(9-7-22)17-11-13-10-14(20)2-5-18(13)24-19-12-15(21)3-4-16(17)19;1-5(2,3)4/h2-5,10,12,17H,6-9,11H2,1H3;1H3,(H,2,3,4).
What are the key properties of 1-(3-chloro-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)-4-methylpiperazine;methanesulfonic acid?
1-(3-chloro-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)-4-methylpiperazine;methanesulfonic acid has a molecular weight of 459.01 g/mol, XLogP of 3.98, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)-4-methylpiperazine;methanesulfonic acid is sourced from PubChem (CID 3041882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).