1-(3-chloro-2,9-difluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine;methanesulfonic acid

C21H27ClF2N2O6S3 — CID 3045792

IUPAC1-(3-chloro-2,9-difluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine;methanesulfonic acid
SMILESCN1CCN(C2Cc3ccc(F)cc3Sc3cc(F)c(Cl)cc32)CC1.CS(=O)(=O)O.CS(=O)(=O)O
InChIInChI=1S/C19H19ClF2N2S.2CH4O3S/c1-23-4-6-24(7-5-23)17-8-12-2-3-13(21)9-18(12)25-19-11-16(22)15(20)10-14(17)19;2*1-5(2,3)4/h2-3,9-11,17H,4-8H2,1H3;2*1H3,(H,2,3,4)
InChIKeyGCVWRARCMAKUJL-UHFFFAOYSA-N
MW573.11 g/mol
LogP3.62
Rot. Bonds1

About 1-(3-chloro-2,9-difluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine;methanesulfonic acid

1-(3-chloro-2,9-difluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine;methanesulfonic acid (PubChem CID 3045792) has the molecular formula C21H27ClF2N2O6S3 and a molecular weight of 573.11 g/mol. Its IUPAC name is 1-(3-chloro-2,9-difluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine;methanesulfonic acid.

Molecular Properties

Compound Name1-(3-chloro-2,9-difluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine;methanesulfonic acid
PubChem CID3045792
Molecular FormulaC21H27ClF2N2O6S3
Molecular Weight573.11 g/mol
Exact Mass572.07
IUPAC Name1-(3-chloro-2,9-difluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine;methanesulfonic acid
SMILESCN1CCN(C2Cc3ccc(F)cc3Sc3cc(F)c(Cl)cc32)CC1.CS(=O)(=O)O.CS(=O)(=O)O
InChIInChI=1S/C19H19ClF2N2S.2CH4O3S/c1-23-4-6-24(7-5-23)17-8-12-2-3-13(21)9-18(12)25-19-11-16(22)15(20)10-14(17)19;2*1-5(2,3)4/h2-3,9-11,17H,4-8H2,1H3;2*1H3,(H,2,3,4)
InChIKeyGCVWRARCMAKUJL-UHFFFAOYSA-N
XLogP3.62
TPSA115.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.11
LogP ≤ 53.62
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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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2,9-difluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine;methanesulfonic acid?
The IUPAC name of 1-(3-chloro-2,9-difluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine;methanesulfonic acid (CID 3045792) is 1-(3-chloro-2,9-difluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine;methanesulfonic acid.
What is the SMILES notation for 1-(3-chloro-2,9-difluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine;methanesulfonic acid?
The canonical SMILES for 1-(3-chloro-2,9-difluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine;methanesulfonic acid is CN1CCN(C2Cc3ccc(F)cc3Sc3cc(F)c(Cl)cc32)CC1.CS(=O)(=O)O.CS(=O)(=O)O.
What is the InChIKey of 1-(3-chloro-2,9-difluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine;methanesulfonic acid?
The InChIKey is GCVWRARCMAKUJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClF2N2S.2CH4O3S/c1-23-4-6-24(7-5-23)17-8-12-2-3-13(21)9-18(12)25-19-11-16(22)15(20)10-14(17)19;2*1-5(2,3)4/h2-3,9-11,17H,4-8H2,1H3;2*1H3,(H,2,3,4).
What are the key properties of 1-(3-chloro-2,9-difluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine;methanesulfonic acid?
1-(3-chloro-2,9-difluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine;methanesulfonic acid has a molecular weight of 573.11 g/mol, XLogP of 3.62, 1 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-2,9-difluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine;methanesulfonic acid is sourced from PubChem (CID 3045792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).