(6aR,13bS)-6,6a,7,8,9,13b-hexahydrothiochromeno[4,3-a][3]benzazepine-11,12-diol;hydrobromide

C17H18BrNO2S — CID 53494977

IUPAC(6aR,13bS)-6,6a,7,8,9,13b-hexahydrothiochromeno[4,3-a][3]benzazepine-11,12-diol;hydrobromide
SMILESBr.Oc1cc2c(cc1O)[C@H]1c3ccccc3SC[C@@H]1NCC2
InChIInChI=1S/C17H17NO2S.BrH/c19-14-7-10-5-6-18-13-9-21-16-4-2-1-3-11(16)17(13)12(10)8-15(14)20;/h1-4,7-8,13,17-20H,5-6,9H2;1H/t13-,17+;/m0./s1
InChIKeyMVHPCYDYQFJLCA-OZIFAFRSSA-N
MW380.31 g/mol
LogP3.43
Rot. Bonds

About (6aR,13bS)-6,6a,7,8,9,13b-hexahydrothiochromeno[4,3-a][3]benzazepine-11,12-diol;hydrobromide

(6aR,13bS)-6,6a,7,8,9,13b-hexahydrothiochromeno[4,3-a][3]benzazepine-11,12-diol;hydrobromide (PubChem CID 53494977) has the molecular formula C17H18BrNO2S and a molecular weight of 380.31 g/mol. Its IUPAC name is (6aR,13bS)-6,6a,7,8,9,13b-hexahydrothiochromeno[4,3-a][3]benzazepine-11,12-diol;hydrobromide.

Molecular Properties

Compound Name(6aR,13bS)-6,6a,7,8,9,13b-hexahydrothiochromeno[4,3-a][3]benzazepine-11,12-diol;hydrobromide
PubChem CID53494977
Molecular FormulaC17H18BrNO2S
Molecular Weight380.31 g/mol
Exact Mass379.02
IUPAC Name(6aR,13bS)-6,6a,7,8,9,13b-hexahydrothiochromeno[4,3-a][3]benzazepine-11,12-diol;hydrobromide
SMILESBr.Oc1cc2c(cc1O)[C@H]1c3ccccc3SC[C@@H]1NCC2
InChIInChI=1S/C17H17NO2S.BrH/c19-14-7-10-5-6-18-13-9-21-16-4-2-1-3-11(16)17(13)12(10)8-15(14)20;/h1-4,7-8,13,17-20H,5-6,9H2;1H/t13-,17+;/m0./s1
InChIKeyMVHPCYDYQFJLCA-OZIFAFRSSA-N
XLogP3.43
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.31
LogP ≤ 53.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

6-phenylsulfanyl-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol;hydrobromide
CID 12668036
(6aS,12bR)-6a,7,8,12b-tetrahydro-6H-thiochromeno[3,4-c]isoquinoline-2,3-diol;hydrochloride
CID 57328413
Dibenzo(b,f)thiepin-2,3-diol, 10,11-dihydro-10-(methylamino)-, hydrobromide, hydrate (2:2:1)
CID 3045604
6-phenylsulfanyl-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol
CID 12668035
1-[(2-Fluorophenyl)sulfanylmethyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol
CID 12773878
1-[(4-Fluorophenyl)sulfanylmethyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol
CID 12773880
6-trifluoromethyl-7,8-dihydroxy-1-(p-methylthiophenyl)-2,3,4,5-tetrahydro-1H-3-benzazepine
CID 20316636
9-fluoro-5-(4-methylsulfanylphenyl)-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol
CID 20316671
5-[4-(trifluoromethylsulfanyl)phenyl]-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol;hydrobromide
CID 20316676
9-methylsulfanyl-5-[4-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol;hydrobromide
CID 20337261
9-methylsulfanyl-5-[3-(trifluoromethyl)phenyl]-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol;hydrobromide
CID 20337266
5-phenyl-9-(trifluoromethylsulfanyl)-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol;hydrobromide
CID 20337274

Frequently Asked Questions

What is the IUPAC name of (6aR,13bS)-6,6a,7,8,9,13b-hexahydrothiochromeno[4,3-a][3]benzazepine-11,12-diol;hydrobromide?
The IUPAC name of (6aR,13bS)-6,6a,7,8,9,13b-hexahydrothiochromeno[4,3-a][3]benzazepine-11,12-diol;hydrobromide (CID 53494977) is (6aR,13bS)-6,6a,7,8,9,13b-hexahydrothiochromeno[4,3-a][3]benzazepine-11,12-diol;hydrobromide.
What is the SMILES notation for (6aR,13bS)-6,6a,7,8,9,13b-hexahydrothiochromeno[4,3-a][3]benzazepine-11,12-diol;hydrobromide?
The canonical SMILES for (6aR,13bS)-6,6a,7,8,9,13b-hexahydrothiochromeno[4,3-a][3]benzazepine-11,12-diol;hydrobromide is Br.Oc1cc2c(cc1O)[C@H]1c3ccccc3SC[C@@H]1NCC2.
What is the InChIKey of (6aR,13bS)-6,6a,7,8,9,13b-hexahydrothiochromeno[4,3-a][3]benzazepine-11,12-diol;hydrobromide?
The InChIKey is MVHPCYDYQFJLCA-OZIFAFRSSA-N. The full InChI is InChI=1S/C17H17NO2S.BrH/c19-14-7-10-5-6-18-13-9-21-16-4-2-1-3-11(16)17(13)12(10)8-15(14)20;/h1-4,7-8,13,17-20H,5-6,9H2;1H/t13-,17+;/m0./s1.
What are the key properties of (6aR,13bS)-6,6a,7,8,9,13b-hexahydrothiochromeno[4,3-a][3]benzazepine-11,12-diol;hydrobromide?
(6aR,13bS)-6,6a,7,8,9,13b-hexahydrothiochromeno[4,3-a][3]benzazepine-11,12-diol;hydrobromide has a molecular weight of 380.31 g/mol, XLogP of 3.43, 0 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR,13bS)-6,6a,7,8,9,13b-hexahydrothiochromeno[4,3-a][3]benzazepine-11,12-diol;hydrobromide is sourced from PubChem (CID 53494977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).