(1S,9S)-9-(4-hydroxyphenyl)-11-azatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-5,6-diol;hydrobromide

C18H20BrNO3 — CID 70416861

IUPAC(1S,9S)-9-(4-hydroxyphenyl)-11-azatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-5,6-diol;hydrobromide
SMILESBr.Oc1ccc([C@@H]2CNC[C@H]3CCc4c(O)c(O)cc2c43)cc1
InChIInChI=1S/C18H19NO3.BrH/c20-12-4-1-10(2-5-12)15-9-19-8-11-3-6-13-17(11)14(15)7-16(21)18(13)22;/h1-2,4-5,7,11,15,19-22H,3,6,8-9H2;1H/t11-,15+;/m1./s1
InChIKeyAYHDMKQCADSETF-BTAXJDQBSA-N
MW378.27 g/mol
LogP3.15
Rot. Bonds1

About (1S,9S)-9-(4-hydroxyphenyl)-11-azatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-5,6-diol;hydrobromide

(1S,9S)-9-(4-hydroxyphenyl)-11-azatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-5,6-diol;hydrobromide (PubChem CID 70416861) has the molecular formula C18H20BrNO3 and a molecular weight of 378.27 g/mol. Its IUPAC name is (1S,9S)-9-(4-hydroxyphenyl)-11-azatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-5,6-diol;hydrobromide.

Molecular Properties

Compound Name(1S,9S)-9-(4-hydroxyphenyl)-11-azatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-5,6-diol;hydrobromide
PubChem CID70416861
Molecular FormulaC18H20BrNO3
Molecular Weight378.27 g/mol
Exact Mass377.06
IUPAC Name(1S,9S)-9-(4-hydroxyphenyl)-11-azatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-5,6-diol;hydrobromide
SMILESBr.Oc1ccc([C@@H]2CNC[C@H]3CCc4c(O)c(O)cc2c43)cc1
InChIInChI=1S/C18H19NO3.BrH/c20-12-4-1-10(2-5-12)15-9-19-8-11-3-6-13-17(11)14(15)7-16(21)18(13)22;/h1-2,4-5,7,11,15,19-22H,3,6,8-9H2;1H/t11-,15+;/m1./s1
InChIKeyAYHDMKQCADSETF-BTAXJDQBSA-N
XLogP3.15
TPSA72.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.27
LogP ≤ 53.15
H-Bond Donors ≤ 54
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

9-fluoro-5-(4-hydroxyphenyl)-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol
CID 12833518
9-bromo-5-(4-bromophenyl)-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol;hydrobromide
CID 45357021
(1S,9S)-9-phenyl-11-prop-2-enyl-11-azatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-5,6-diol
CID 70417735
(5S)-5-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol;hydrobromide
CID 118987331
(5S)-7,8-dihydroxy-5-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine-9-carbonitrile
CID 159280234
9-ethyl-5-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol
CID 20529930
16-azatetracyclo[8.7.1.02,7.014,18]octadeca-2,4,6,10,12,14(18)-hexaene-12,13-diol
CID 13472816
4-(9-chloro-7,8-dihydroxy-2,3,4,5-tetrahydro-1H-3-benzazepin-5-yl)-N,N-dimethylbenzenesulfonamide;hydrobromide
CID 12790377
(5S)-9-nitro-5-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol
CID 159829994
8-azatetracyclo[8.7.1.05,18.011,16]octadeca-1(18),2,4,11,13,15-hexaene-2,3-diol
CID 10061506
5-(3-hydroxyphenyl)-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol;hydrobromide
CID 21450204
(5R)-5-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepin-7-ol
CID 10037257

Frequently Asked Questions

What is the IUPAC name of (1S,9S)-9-(4-hydroxyphenyl)-11-azatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-5,6-diol;hydrobromide?
The IUPAC name of (1S,9S)-9-(4-hydroxyphenyl)-11-azatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-5,6-diol;hydrobromide (CID 70416861) is (1S,9S)-9-(4-hydroxyphenyl)-11-azatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-5,6-diol;hydrobromide.
What is the SMILES notation for (1S,9S)-9-(4-hydroxyphenyl)-11-azatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-5,6-diol;hydrobromide?
The canonical SMILES for (1S,9S)-9-(4-hydroxyphenyl)-11-azatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-5,6-diol;hydrobromide is Br.Oc1ccc([C@@H]2CNC[C@H]3CCc4c(O)c(O)cc2c43)cc1.
What is the InChIKey of (1S,9S)-9-(4-hydroxyphenyl)-11-azatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-5,6-diol;hydrobromide?
The InChIKey is AYHDMKQCADSETF-BTAXJDQBSA-N. The full InChI is InChI=1S/C18H19NO3.BrH/c20-12-4-1-10(2-5-12)15-9-19-8-11-3-6-13-17(11)14(15)7-16(21)18(13)22;/h1-2,4-5,7,11,15,19-22H,3,6,8-9H2;1H/t11-,15+;/m1./s1.
What are the key properties of (1S,9S)-9-(4-hydroxyphenyl)-11-azatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-5,6-diol;hydrobromide?
(1S,9S)-9-(4-hydroxyphenyl)-11-azatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-5,6-diol;hydrobromide has a molecular weight of 378.27 g/mol, XLogP of 3.15, 1 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9S)-9-(4-hydroxyphenyl)-11-azatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-5,6-diol;hydrobromide is sourced from PubChem (CID 70416861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).