(5S,11R)-3-chloro-9-methoxy-5-piperazin-1-yl-5,6-dihydrobenzo[b][1]benzothiepine 11-oxide

C19H21ClN2O2S — CID 92967246

IUPAC(5S,11R)-3-chloro-9-methoxy-5-piperazin-1-yl-5,6-dihydrobenzo[b][1]benzothiepine 11-oxide
SMILESCOc1ccc2c(c1)[S@@](=O)c1ccc(Cl)cc1[C@@H](N1CCNCC1)C2
InChIInChI=1S/C19H21ClN2O2S/c1-24-15-4-2-13-10-17(22-8-6-21-7-9-22)16-11-14(20)3-5-18(16)25(23)19(13)12-15/h2-5,11-12,17,21H,6-10H2,1H3/t17-,25-/m0/s1
InChIKeyGMROSWGLICSLTL-GKVSMKOHSA-N
MW376.91 g/mol
LogP3.02
Rot. Bonds2

About (5S,11R)-3-chloro-9-methoxy-5-piperazin-1-yl-5,6-dihydrobenzo[b][1]benzothiepine 11-oxide

(5S,11R)-3-chloro-9-methoxy-5-piperazin-1-yl-5,6-dihydrobenzo[b][1]benzothiepine 11-oxide (PubChem CID 92967246) has the molecular formula C19H21ClN2O2S and a molecular weight of 376.91 g/mol. Its IUPAC name is (5S,11R)-3-chloro-9-methoxy-5-piperazin-1-yl-5,6-dihydrobenzo[b][1]benzothiepine 11-oxide.

Molecular Properties

Compound Name(5S,11R)-3-chloro-9-methoxy-5-piperazin-1-yl-5,6-dihydrobenzo[b][1]benzothiepine 11-oxide
PubChem CID92967246
Molecular FormulaC19H21ClN2O2S
Molecular Weight376.91 g/mol
Exact Mass376.10
IUPAC Name(5S,11R)-3-chloro-9-methoxy-5-piperazin-1-yl-5,6-dihydrobenzo[b][1]benzothiepine 11-oxide
SMILESCOc1ccc2c(c1)[S@@](=O)c1ccc(Cl)cc1[C@@H](N1CCNCC1)C2
InChIInChI=1S/C19H21ClN2O2S/c1-24-15-4-2-13-10-17(22-8-6-21-7-9-22)16-11-14(20)3-5-18(16)25(23)19(13)12-15/h2-5,11-12,17,21H,6-10H2,1H3/t17-,25-/m0/s1
InChIKeyGMROSWGLICSLTL-GKVSMKOHSA-N
XLogP3.02
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.91
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (5S,11R)-3-chloro-9-methoxy-5-piperazin-1-yl-5,6-dihydrobenzo[b][1]benzothiepine 11-oxide with MolForge

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Related Compounds

1-(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)piperazine
CID 54914447
9-methoxy-1,2,3,4,6,10b-hexahydropyrazino[2,1-a]isoindole
CID 23456506
5-methoxy-1-methyl-3-piperazin-1-yl-2,3-dihydroindole
CID 82023787
1-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazine
CID 3055979
1-[7-(deuteriomethoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]piperazine;ethane
CID 91603209
1-(2-chloro-5-methoxyphenyl)piperazine
CID 18663028
(5R,11R)-3-chloro-5-(4-methylpiperazine-1,4-diium-1-yl)-5,6-dihydrobenzo[b][1]benzothiepine 11-oxide
CID 11860933
1-(7-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)piperazine
CID 82246990
2-methoxy-9H-thioxanthene 10-oxide
CID 640900
1-(3-methoxyphenyl)-3-piperazin-1-ylpyrrolidine-2,5-dione
CID 54773622
10-methoxy-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-one
CID 23333695
(11bS)-9-methoxy-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-one
CID 67568151

Frequently Asked Questions

What is the IUPAC name of (5S,11R)-3-chloro-9-methoxy-5-piperazin-1-yl-5,6-dihydrobenzo[b][1]benzothiepine 11-oxide?
The IUPAC name of (5S,11R)-3-chloro-9-methoxy-5-piperazin-1-yl-5,6-dihydrobenzo[b][1]benzothiepine 11-oxide (CID 92967246) is (5S,11R)-3-chloro-9-methoxy-5-piperazin-1-yl-5,6-dihydrobenzo[b][1]benzothiepine 11-oxide.
What is the SMILES notation for (5S,11R)-3-chloro-9-methoxy-5-piperazin-1-yl-5,6-dihydrobenzo[b][1]benzothiepine 11-oxide?
The canonical SMILES for (5S,11R)-3-chloro-9-methoxy-5-piperazin-1-yl-5,6-dihydrobenzo[b][1]benzothiepine 11-oxide is COc1ccc2c(c1)[S@@](=O)c1ccc(Cl)cc1[C@@H](N1CCNCC1)C2.
What is the InChIKey of (5S,11R)-3-chloro-9-methoxy-5-piperazin-1-yl-5,6-dihydrobenzo[b][1]benzothiepine 11-oxide?
The InChIKey is GMROSWGLICSLTL-GKVSMKOHSA-N. The full InChI is InChI=1S/C19H21ClN2O2S/c1-24-15-4-2-13-10-17(22-8-6-21-7-9-22)16-11-14(20)3-5-18(16)25(23)19(13)12-15/h2-5,11-12,17,21H,6-10H2,1H3/t17-,25-/m0/s1.
What are the key properties of (5S,11R)-3-chloro-9-methoxy-5-piperazin-1-yl-5,6-dihydrobenzo[b][1]benzothiepine 11-oxide?
(5S,11R)-3-chloro-9-methoxy-5-piperazin-1-yl-5,6-dihydrobenzo[b][1]benzothiepine 11-oxide has a molecular weight of 376.91 g/mol, XLogP of 3.02, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,11R)-3-chloro-9-methoxy-5-piperazin-1-yl-5,6-dihydrobenzo[b][1]benzothiepine 11-oxide is sourced from PubChem (CID 92967246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).