6,9-dichloro-3-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepine-7,8-diol;hydrochloride

C17H18Cl3NO2 — CID 45261596

IUPAC6,9-dichloro-3-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepine-7,8-diol;hydrochloride
SMILESCN1CCc2c(Cl)c(O)c(O)c(Cl)c2C(c2ccccc2)C1.Cl
InChIInChI=1S/C17H17Cl2NO2.ClH/c1-20-8-7-11-13(15(19)17(22)16(21)14(11)18)12(9-20)10-5-3-2-4-6-10;/h2-6,12,21-22H,7-9H2,1H3;1H
InChIKeyXAQZKJMFINCNCI-UHFFFAOYSA-N
MW374.70 g/mol
LogP4.45
Rot. Bonds1

About 6,9-dichloro-3-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepine-7,8-diol;hydrochloride

6,9-dichloro-3-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepine-7,8-diol;hydrochloride (PubChem CID 45261596) has the molecular formula C17H18Cl3NO2 and a molecular weight of 374.70 g/mol. Its IUPAC name is 6,9-dichloro-3-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepine-7,8-diol;hydrochloride.

Molecular Properties

Compound Name6,9-dichloro-3-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepine-7,8-diol;hydrochloride
PubChem CID45261596
Molecular FormulaC17H18Cl3NO2
Molecular Weight374.70 g/mol
Exact Mass373.04
IUPAC Name6,9-dichloro-3-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepine-7,8-diol;hydrochloride
SMILESCN1CCc2c(Cl)c(O)c(O)c(Cl)c2C(c2ccccc2)C1.Cl
InChIInChI=1S/C17H17Cl2NO2.ClH/c1-20-8-7-11-13(15(19)17(22)16(21)14(11)18)12(9-20)10-5-3-2-4-6-10;/h2-6,12,21-22H,7-9H2,1H3;1H
InChIKeyXAQZKJMFINCNCI-UHFFFAOYSA-N
XLogP4.45
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.70
LogP ≤ 54.45
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of 6,9-dichloro-3-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepine-7,8-diol;hydrochloride?
The IUPAC name of 6,9-dichloro-3-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepine-7,8-diol;hydrochloride (CID 45261596) is 6,9-dichloro-3-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepine-7,8-diol;hydrochloride.
What is the SMILES notation for 6,9-dichloro-3-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepine-7,8-diol;hydrochloride?
The canonical SMILES for 6,9-dichloro-3-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepine-7,8-diol;hydrochloride is CN1CCc2c(Cl)c(O)c(O)c(Cl)c2C(c2ccccc2)C1.Cl.
What is the InChIKey of 6,9-dichloro-3-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepine-7,8-diol;hydrochloride?
The InChIKey is XAQZKJMFINCNCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17Cl2NO2.ClH/c1-20-8-7-11-13(15(19)17(22)16(21)14(11)18)12(9-20)10-5-3-2-4-6-10;/h2-6,12,21-22H,7-9H2,1H3;1H.
What are the key properties of 6,9-dichloro-3-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepine-7,8-diol;hydrochloride?
6,9-dichloro-3-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepine-7,8-diol;hydrochloride has a molecular weight of 374.70 g/mol, XLogP of 4.45, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,9-dichloro-3-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepine-7,8-diol;hydrochloride is sourced from PubChem (CID 45261596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).