[(4S)-8-chloro-3-methyl-4-phenyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl] benzoate;hydrochloride

C24H23Cl2NO2 — CID 70613097

IUPAC[(4S)-8-chloro-3-methyl-4-phenyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl] benzoate;hydrochloride
SMILESCN1CCc2cc(Cl)c(OC(=O)c3ccccc3)cc2C[C@H]1c1ccccc1.Cl
InChIInChI=1S/C24H22ClNO2.ClH/c1-26-13-12-19-14-21(25)23(28-24(27)18-10-6-3-7-11-18)16-20(19)15-22(26)17-8-4-2-5-9-17;/h2-11,14,16,22H,12-13,15H2,1H3;1H/t22-;/m0./s1
InChIKeyJMHKGZCZVNJSOQ-FTBISJDPSA-N
MW428.36 g/mol
LogP5.75
Rot. Bonds3

About [(4S)-8-chloro-3-methyl-4-phenyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl] benzoate;hydrochloride

[(4S)-8-chloro-3-methyl-4-phenyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl] benzoate;hydrochloride (PubChem CID 70613097) has the molecular formula C24H23Cl2NO2 and a molecular weight of 428.36 g/mol. Its IUPAC name is [(4S)-8-chloro-3-methyl-4-phenyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl] benzoate;hydrochloride.

Molecular Properties

Compound Name[(4S)-8-chloro-3-methyl-4-phenyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl] benzoate;hydrochloride
PubChem CID70613097
Molecular FormulaC24H23Cl2NO2
Molecular Weight428.36 g/mol
Exact Mass427.11
IUPAC Name[(4S)-8-chloro-3-methyl-4-phenyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl] benzoate;hydrochloride
SMILESCN1CCc2cc(Cl)c(OC(=O)c3ccccc3)cc2C[C@H]1c1ccccc1.Cl
InChIInChI=1S/C24H22ClNO2.ClH/c1-26-13-12-19-14-21(25)23(28-24(27)18-10-6-3-7-11-18)16-20(19)15-22(26)17-8-4-2-5-9-17;/h2-11,14,16,22H,12-13,15H2,1H3;1H/t22-;/m0./s1
InChIKeyJMHKGZCZVNJSOQ-FTBISJDPSA-N
XLogP5.75
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.36
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(4S)-8-chloro-3-methyl-4-phenyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl] benzoate;hydrochloride?
The IUPAC name of [(4S)-8-chloro-3-methyl-4-phenyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl] benzoate;hydrochloride (CID 70613097) is [(4S)-8-chloro-3-methyl-4-phenyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl] benzoate;hydrochloride.
What is the SMILES notation for [(4S)-8-chloro-3-methyl-4-phenyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl] benzoate;hydrochloride?
The canonical SMILES for [(4S)-8-chloro-3-methyl-4-phenyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl] benzoate;hydrochloride is CN1CCc2cc(Cl)c(OC(=O)c3ccccc3)cc2C[C@H]1c1ccccc1.Cl.
What is the InChIKey of [(4S)-8-chloro-3-methyl-4-phenyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl] benzoate;hydrochloride?
The InChIKey is JMHKGZCZVNJSOQ-FTBISJDPSA-N. The full InChI is InChI=1S/C24H22ClNO2.ClH/c1-26-13-12-19-14-21(25)23(28-24(27)18-10-6-3-7-11-18)16-20(19)15-22(26)17-8-4-2-5-9-17;/h2-11,14,16,22H,12-13,15H2,1H3;1H/t22-;/m0./s1.
What are the key properties of [(4S)-8-chloro-3-methyl-4-phenyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl] benzoate;hydrochloride?
[(4S)-8-chloro-3-methyl-4-phenyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl] benzoate;hydrochloride has a molecular weight of 428.36 g/mol, XLogP of 5.75, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S)-8-chloro-3-methyl-4-phenyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl] benzoate;hydrochloride is sourced from PubChem (CID 70613097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).