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

C16H17BrClNO3 — CID 11957552

IUPAC9-chloro-5-(4-hydroxyphenyl)-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol;hydrobromide
SMILESBr.Oc1ccc(C2CNCCc3c2cc(O)c(O)c3Cl)cc1
InChIInChI=1S/C16H16ClNO3.BrH/c17-15-11-5-6-18-8-13(9-1-3-10(19)4-2-9)12(11)7-14(20)16(15)21;/h1-4,7,13,18-21H,5-6,8H2;1H
InChIKeyDSGOSRLTVBPLCU-UHFFFAOYSA-N
MW386.67 g/mol
LogP3.31
Rot. Bonds1

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

9-chloro-5-(4-hydroxyphenyl)-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol;hydrobromide (PubChem CID 11957552) has the molecular formula C16H17BrClNO3 and a molecular weight of 386.67 g/mol. Its IUPAC name is 9-chloro-5-(4-hydroxyphenyl)-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol;hydrobromide.

Molecular Properties

Compound Name9-chloro-5-(4-hydroxyphenyl)-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol;hydrobromide
PubChem CID11957552
Molecular FormulaC16H17BrClNO3
Molecular Weight386.67 g/mol
Exact Mass385.01
IUPAC Name9-chloro-5-(4-hydroxyphenyl)-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol;hydrobromide
SMILESBr.Oc1ccc(C2CNCCc3c2cc(O)c(O)c3Cl)cc1
InChIInChI=1S/C16H16ClNO3.BrH/c17-15-11-5-6-18-8-13(9-1-3-10(19)4-2-9)12(11)7-14(20)16(15)21;/h1-4,7,13,18-21H,5-6,8H2;1H
InChIKeyDSGOSRLTVBPLCU-UHFFFAOYSA-N
XLogP3.31
TPSA72.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.67
LogP ≤ 53.31
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

Fenoldopam
CID 3341
Fenoldopam Mesylate
CID 49659
SK&F 81297
CID 1218
Skf 82958
CID 1225
R-(+)-8-chloro-2,3,4,5-tetrahydro-3-methyl-5-phenyl-1H-3-benzazepine-7-ol
CID 3036864
Skf 38393
CID 1242
7-Chloro-3-methyl-1-phenyl-1,2,4,5-tetrahydro-3-benzazepin-8-ol
CID 5018
Skf-83822
CID 10020353
SKF-38393 hydrochloride
CID 147514
6-Chloro-2,3,4,5-tetrahydro-3-methyl-1-(3-methylphenyl)-1H-3-benzazepine-7,8-diol
CID 133538
(R)-(+)-SKF-38393 hydrochloride
CID 6852375
SKF-83822 hydrobromide
CID 12909789

Frequently Asked Questions

What is the IUPAC name of 9-chloro-5-(4-hydroxyphenyl)-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol;hydrobromide?
The IUPAC name of 9-chloro-5-(4-hydroxyphenyl)-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol;hydrobromide (CID 11957552) is 9-chloro-5-(4-hydroxyphenyl)-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol;hydrobromide.
What is the SMILES notation for 9-chloro-5-(4-hydroxyphenyl)-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol;hydrobromide?
The canonical SMILES for 9-chloro-5-(4-hydroxyphenyl)-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol;hydrobromide is Br.Oc1ccc(C2CNCCc3c2cc(O)c(O)c3Cl)cc1.
What is the InChIKey of 9-chloro-5-(4-hydroxyphenyl)-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol;hydrobromide?
The InChIKey is DSGOSRLTVBPLCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClNO3.BrH/c17-15-11-5-6-18-8-13(9-1-3-10(19)4-2-9)12(11)7-14(20)16(15)21;/h1-4,7,13,18-21H,5-6,8H2;1H.
What are the key properties of 9-chloro-5-(4-hydroxyphenyl)-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol;hydrobromide?
9-chloro-5-(4-hydroxyphenyl)-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol;hydrobromide has a molecular weight of 386.67 g/mol, XLogP of 3.31, 1 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-chloro-5-(4-hydroxyphenyl)-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol;hydrobromide is sourced from PubChem (CID 11957552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).