9-bromo-5-(4-bromophenyl)-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol;hydrobromide

C16H16Br3NO2 — CID 45357021

IUPAC9-bromo-5-(4-bromophenyl)-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol;hydrobromide
SMILESBr.Oc1cc2c(c(Br)c1O)CCNCC2c1ccc(Br)cc1
InChIInChI=1S/C16H15Br2NO2.BrH/c17-10-3-1-9(2-4-10)13-8-19-6-5-11-12(13)7-14(20)16(21)15(11)18;/h1-4,7,13,19-21H,5-6,8H2;1H
InChIKeyLOVLAQFSRQYVMA-UHFFFAOYSA-N
MW494.02 g/mol
LogP4.48
Rot. Bonds1

About 9-bromo-5-(4-bromophenyl)-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol;hydrobromide

9-bromo-5-(4-bromophenyl)-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol;hydrobromide (PubChem CID 45357021) has the molecular formula C16H16Br3NO2 and a molecular weight of 494.02 g/mol. Its IUPAC name is 9-bromo-5-(4-bromophenyl)-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol;hydrobromide.

Molecular Properties

Compound Name9-bromo-5-(4-bromophenyl)-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol;hydrobromide
PubChem CID45357021
Molecular FormulaC16H16Br3NO2
Molecular Weight494.02 g/mol
Exact Mass490.87
IUPAC Name9-bromo-5-(4-bromophenyl)-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol;hydrobromide
SMILESBr.Oc1cc2c(c(Br)c1O)CCNCC2c1ccc(Br)cc1
InChIInChI=1S/C16H15Br2NO2.BrH/c17-10-3-1-9(2-4-10)13-8-19-6-5-11-12(13)7-14(20)16(21)15(11)18;/h1-4,7,13,19-21H,5-6,8H2;1H
InChIKeyLOVLAQFSRQYVMA-UHFFFAOYSA-N
XLogP4.48
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.02
LogP ≤ 54.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-ethyl-5-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol
CID 20529930
(5S)-7,8-dihydroxy-5-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine-9-carbonitrile
CID 159280234
(5S)-9-nitro-5-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol
CID 159829994
4-(9-chloro-7,8-dihydroxy-2,3,4,5-tetrahydro-1H-3-benzazepin-5-yl)-N,N-dimethylbenzenesulfonamide;hydrobromide
CID 12790377
(5S)-5-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol;hydrobromide
CID 118987331
(1S,9S)-9-(4-hydroxyphenyl)-11-azatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-5,6-diol;hydrobromide
CID 70416861
1-methyl-6-phenyl-2,6,7,8,9,10-hexahydro-1H-furo[2,3-i][3]benzazepin-4-ol
CID 67818347
4-(7,8-dihydroxy-2,3,4,5-tetrahydro-1H-3-benzazepin-5-yl)benzenesulfonamide
CID 20572563
9-bromo-5-phenyl-3-prop-2-enyl-1,2,4,5-tetrahydro-3-benzazepine-7,8-diol
CID 5016
5-(3-hydroxyphenyl)-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol;hydrobromide
CID 21450204
8-azatetracyclo[8.7.1.05,18.011,16]octadeca-1(18),2,4,11,13,15-hexaene-2,3-diol
CID 10061506

Frequently Asked Questions

What is the IUPAC name of 9-bromo-5-(4-bromophenyl)-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol;hydrobromide?
The IUPAC name of 9-bromo-5-(4-bromophenyl)-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol;hydrobromide (CID 45357021) is 9-bromo-5-(4-bromophenyl)-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol;hydrobromide.
What is the SMILES notation for 9-bromo-5-(4-bromophenyl)-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol;hydrobromide?
The canonical SMILES for 9-bromo-5-(4-bromophenyl)-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol;hydrobromide is Br.Oc1cc2c(c(Br)c1O)CCNCC2c1ccc(Br)cc1.
What is the InChIKey of 9-bromo-5-(4-bromophenyl)-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol;hydrobromide?
The InChIKey is LOVLAQFSRQYVMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15Br2NO2.BrH/c17-10-3-1-9(2-4-10)13-8-19-6-5-11-12(13)7-14(20)16(21)15(11)18;/h1-4,7,13,19-21H,5-6,8H2;1H.
What are the key properties of 9-bromo-5-(4-bromophenyl)-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol;hydrobromide?
9-bromo-5-(4-bromophenyl)-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol;hydrobromide has a molecular weight of 494.02 g/mol, XLogP of 4.48, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-bromo-5-(4-bromophenyl)-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol;hydrobromide is sourced from PubChem (CID 45357021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).