1-[(6R)-2-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl]-4-methylpiperazine-1,4-diium

C19H23FN2S+2 — CID 6947921

IUPAC1-[(6R)-2-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl]-4-methylpiperazine-1,4-diium
SMILESC[NH+]1CC[NH+]([C@@H]2Cc3ccc(F)cc3Sc3ccccc32)CC1
InChIInChI=1S/C19H21FN2S/c1-21-8-10-22(11-9-21)17-12-14-6-7-15(20)13-19(14)23-18-5-3-2-4-16(17)18/h2-7,13,17H,8-12H2,1H3/p+2/t17-/m1/s1
InChIKeyPICQGXBCTSFNCV-QGZVFWFLSA-P
MW330.47 g/mol
LogP0.99
Rot. Bonds1

About 1-[(6R)-2-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl]-4-methylpiperazine-1,4-diium

1-[(6R)-2-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl]-4-methylpiperazine-1,4-diium (PubChem CID 6947921) has the molecular formula C19H23FN2S+2 and a molecular weight of 330.47 g/mol. Its IUPAC name is 1-[(6R)-2-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl]-4-methylpiperazine-1,4-diium.

Molecular Properties

Compound Name1-[(6R)-2-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl]-4-methylpiperazine-1,4-diium
PubChem CID6947921
Molecular FormulaC19H23FN2S+2
Molecular Weight330.47 g/mol
Exact Mass330.16
IUPAC Name1-[(6R)-2-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl]-4-methylpiperazine-1,4-diium
SMILESC[NH+]1CC[NH+]([C@@H]2Cc3ccc(F)cc3Sc3ccccc32)CC1
InChIInChI=1S/C19H21FN2S/c1-21-8-10-22(11-9-21)17-12-14-6-7-15(20)13-19(14)23-18-5-3-2-4-16(17)18/h2-7,13,17H,8-12H2,1H3/p+2/t17-/m1/s1
InChIKeyPICQGXBCTSFNCV-QGZVFWFLSA-P
XLogP0.99
TPSA8.88 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.47
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-[(6R)-2-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl]-4-methylpiperazine-1,4-diium with MolForge

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Related Compounds

Methiothepin
CID 4106
1-methyl-4-[(5~{S})-3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazine
CID 7059581
N-[[5-(4-methylpiperazin-1-yl)-5,6-dihydrobenzo[b][1]benzothiepin-3-yl]methyl]acetamide
CID 49781892
11-(4-Methylpiperazin-1-yl)-10,11-dihydrodibenzo[b,f]thiepine-2-carbonitrile
CID 34580
1-[10,11-Dihydro-8-(methylthio)dibenzo[b,f]thiepin-10-yl]piperazine
CID 213846
1-Methyl-4-(3-phenyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine
CID 49781453
1-Methyl-4-[3-(3-methylphenyl)-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazine
CID 49781677
2-methyl-N-[[5-(4-methylpiperazin-1-yl)-5,6-dihydrobenzo[b][1]benzothiepin-3-yl]methyl]propanamide
CID 49781893
N-[[(5R)-5-(4-methylpiperazin-1-yl)-5,6-dihydrobenzo[b][1]benzothiepin-3-yl]methyl]acetamide
CID 49782791
N-[[(5S)-5-(4-methylpiperazin-1-yl)-5,6-dihydrobenzo[b][1]benzothiepin-3-yl]methyl]acetamide
CID 49782792
2-methyl-N-[[(5R)-5-(4-methylpiperazin-1-yl)-5,6-dihydrobenzo[b][1]benzothiepin-3-yl]methyl]propanamide
CID 49782794
2-methyl-N-[[(5S)-5-(4-methylpiperazin-1-yl)-5,6-dihydrobenzo[b][1]benzothiepin-3-yl]methyl]propanamide
CID 49782998

Frequently Asked Questions

What is the IUPAC name of 1-[(6R)-2-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl]-4-methylpiperazine-1,4-diium?
The IUPAC name of 1-[(6R)-2-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl]-4-methylpiperazine-1,4-diium (CID 6947921) is 1-[(6R)-2-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl]-4-methylpiperazine-1,4-diium.
What is the SMILES notation for 1-[(6R)-2-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl]-4-methylpiperazine-1,4-diium?
The canonical SMILES for 1-[(6R)-2-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl]-4-methylpiperazine-1,4-diium is C[NH+]1CC[NH+]([C@@H]2Cc3ccc(F)cc3Sc3ccccc32)CC1.
What is the InChIKey of 1-[(6R)-2-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl]-4-methylpiperazine-1,4-diium?
The InChIKey is PICQGXBCTSFNCV-QGZVFWFLSA-P. The full InChI is InChI=1S/C19H21FN2S/c1-21-8-10-22(11-9-21)17-12-14-6-7-15(20)13-19(14)23-18-5-3-2-4-16(17)18/h2-7,13,17H,8-12H2,1H3/p+2/t17-/m1/s1.
What are the key properties of 1-[(6R)-2-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl]-4-methylpiperazine-1,4-diium?
1-[(6R)-2-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl]-4-methylpiperazine-1,4-diium has a molecular weight of 330.47 g/mol, XLogP of 0.99, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6R)-2-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl]-4-methylpiperazine-1,4-diium is sourced from PubChem (CID 6947921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).