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

C24H22ClNO2 — CID 13050684

IUPAC[(5S)-8-chloro-3-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl] benzoate
SMILESCN1CCc2cc(Cl)c(OC(=O)c3ccccc3)cc2[C@H](c2ccccc2)C1
InChIInChI=1S/C24H22ClNO2/c1-26-13-12-19-14-22(25)23(28-24(27)18-10-6-3-7-11-18)15-20(19)21(16-26)17-8-4-2-5-9-17/h2-11,14-15,21H,12-13,16H2,1H3/t21-/m0/s1
InChIKeyBMDZIBKPOHPLLE-NRFANRHFSA-N
MW391.90 g/mol
LogP5.18
Rot. Bonds3

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

[(5S)-8-chloro-3-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl] benzoate (PubChem CID 13050684) has the molecular formula C24H22ClNO2 and a molecular weight of 391.90 g/mol. Its IUPAC name is [(5S)-8-chloro-3-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl] benzoate.

Molecular Properties

Compound Name[(5S)-8-chloro-3-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl] benzoate
PubChem CID13050684
Molecular FormulaC24H22ClNO2
Molecular Weight391.90 g/mol
Exact Mass391.13
IUPAC Name[(5S)-8-chloro-3-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl] benzoate
SMILESCN1CCc2cc(Cl)c(OC(=O)c3ccccc3)cc2[C@H](c2ccccc2)C1
InChIInChI=1S/C24H22ClNO2/c1-26-13-12-19-14-22(25)23(28-24(27)18-10-6-3-7-11-18)15-20(19)21(16-26)17-8-4-2-5-9-17/h2-11,14-15,21H,12-13,16H2,1H3/t21-/m0/s1
InChIKeyBMDZIBKPOHPLLE-NRFANRHFSA-N
XLogP5.18
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.90
LogP ≤ 55.18
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 [(5S)-8-chloro-3-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl] benzoate?
The IUPAC name of [(5S)-8-chloro-3-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl] benzoate (CID 13050684) is [(5S)-8-chloro-3-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl] benzoate.
What is the SMILES notation for [(5S)-8-chloro-3-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl] benzoate?
The canonical SMILES for [(5S)-8-chloro-3-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl] benzoate is CN1CCc2cc(Cl)c(OC(=O)c3ccccc3)cc2[C@H](c2ccccc2)C1.
What is the InChIKey of [(5S)-8-chloro-3-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl] benzoate?
The InChIKey is BMDZIBKPOHPLLE-NRFANRHFSA-N. The full InChI is InChI=1S/C24H22ClNO2/c1-26-13-12-19-14-22(25)23(28-24(27)18-10-6-3-7-11-18)15-20(19)21(16-26)17-8-4-2-5-9-17/h2-11,14-15,21H,12-13,16H2,1H3/t21-/m0/s1.
What are the key properties of [(5S)-8-chloro-3-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl] benzoate?
[(5S)-8-chloro-3-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl] benzoate has a molecular weight of 391.90 g/mol, XLogP of 5.18, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S)-8-chloro-3-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl] benzoate is sourced from PubChem (CID 13050684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).