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

C16H18BrNO3 — CID 12668022

IUPAC5-(4-hydroxyphenyl)-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol;hydrobromide
SMILESBr.Oc1ccc(C2CNCCc3cc(O)c(O)cc32)cc1
InChIInChI=1S/C16H17NO3.BrH/c18-12-3-1-10(2-4-12)14-9-17-6-5-11-7-15(19)16(20)8-13(11)14;/h1-4,7-8,14,17-20H,5-6,9H2;1H
InChIKeyQPOOMPMGSYOXND-UHFFFAOYSA-N
MW352.23 g/mol
LogP2.66
Rot. Bonds1

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

5-(4-hydroxyphenyl)-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol;hydrobromide (PubChem CID 12668022) has the molecular formula C16H18BrNO3 and a molecular weight of 352.23 g/mol. Its IUPAC name is 5-(4-hydroxyphenyl)-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol;hydrobromide.

Molecular Properties

Compound Name5-(4-hydroxyphenyl)-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol;hydrobromide
PubChem CID12668022
Molecular FormulaC16H18BrNO3
Molecular Weight352.23 g/mol
Exact Mass351.05
IUPAC Name5-(4-hydroxyphenyl)-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol;hydrobromide
SMILESBr.Oc1ccc(C2CNCCc3cc(O)c(O)cc32)cc1
InChIInChI=1S/C16H17NO3.BrH/c18-12-3-1-10(2-4-12)14-9-17-6-5-11-7-15(19)16(20)8-13(11)14;/h1-4,7-8,14,17-20H,5-6,9H2;1H
InChIKeyQPOOMPMGSYOXND-UHFFFAOYSA-N
XLogP2.66
TPSA72.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.23
LogP ≤ 52.66
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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Frequently Asked Questions

What is the IUPAC name of 5-(4-hydroxyphenyl)-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol;hydrobromide?
The IUPAC name of 5-(4-hydroxyphenyl)-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol;hydrobromide (CID 12668022) is 5-(4-hydroxyphenyl)-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol;hydrobromide.
What is the SMILES notation for 5-(4-hydroxyphenyl)-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol;hydrobromide?
The canonical SMILES for 5-(4-hydroxyphenyl)-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol;hydrobromide is Br.Oc1ccc(C2CNCCc3cc(O)c(O)cc32)cc1.
What is the InChIKey of 5-(4-hydroxyphenyl)-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol;hydrobromide?
The InChIKey is QPOOMPMGSYOXND-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO3.BrH/c18-12-3-1-10(2-4-12)14-9-17-6-5-11-7-15(19)16(20)8-13(11)14;/h1-4,7-8,14,17-20H,5-6,9H2;1H.
What are the key properties of 5-(4-hydroxyphenyl)-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol;hydrobromide?
5-(4-hydroxyphenyl)-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol;hydrobromide has a molecular weight of 352.23 g/mol, XLogP of 2.66, 1 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-hydroxyphenyl)-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol;hydrobromide is sourced from PubChem (CID 12668022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).