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

C22H26ClNO2 — CID 13050698

IUPAC[(5S)-8-chloro-3-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl] 2,2-dimethylpropanoate
SMILESCN1CCc2cc(Cl)c(OC(=O)C(C)(C)C)cc2[C@H](c2ccccc2)C1
InChIInChI=1S/C22H26ClNO2/c1-22(2,3)21(25)26-20-13-17-16(12-19(20)23)10-11-24(4)14-18(17)15-8-6-5-7-9-15/h5-9,12-13,18H,10-11,14H2,1-4H3/t18-/m0/s1
InChIKeyWOVCAOIBVUYUPI-SFHVURJKSA-N
MW371.91 g/mol
LogP4.91
Rot. Bonds2

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

[(5S)-8-chloro-3-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl] 2,2-dimethylpropanoate (PubChem CID 13050698) has the molecular formula C22H26ClNO2 and a molecular weight of 371.91 g/mol. Its IUPAC name is [(5S)-8-chloro-3-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(5S)-8-chloro-3-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl] 2,2-dimethylpropanoate
PubChem CID13050698
Molecular FormulaC22H26ClNO2
Molecular Weight371.91 g/mol
Exact Mass371.17
IUPAC Name[(5S)-8-chloro-3-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl] 2,2-dimethylpropanoate
SMILESCN1CCc2cc(Cl)c(OC(=O)C(C)(C)C)cc2[C@H](c2ccccc2)C1
InChIInChI=1S/C22H26ClNO2/c1-22(2,3)21(25)26-20-13-17-16(12-19(20)23)10-11-24(4)14-18(17)15-8-6-5-7-9-15/h5-9,12-13,18H,10-11,14H2,1-4H3/t18-/m0/s1
InChIKeyWOVCAOIBVUYUPI-SFHVURJKSA-N
XLogP4.91
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.91
LogP ≤ 54.91
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] 2,2-dimethylpropanoate?
The IUPAC name of [(5S)-8-chloro-3-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl] 2,2-dimethylpropanoate (CID 13050698) is [(5S)-8-chloro-3-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(5S)-8-chloro-3-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [(5S)-8-chloro-3-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl] 2,2-dimethylpropanoate is CN1CCc2cc(Cl)c(OC(=O)C(C)(C)C)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] 2,2-dimethylpropanoate?
The InChIKey is WOVCAOIBVUYUPI-SFHVURJKSA-N. The full InChI is InChI=1S/C22H26ClNO2/c1-22(2,3)21(25)26-20-13-17-16(12-19(20)23)10-11-24(4)14-18(17)15-8-6-5-7-9-15/h5-9,12-13,18H,10-11,14H2,1-4H3/t18-/m0/s1.
What are the key properties of [(5S)-8-chloro-3-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl] 2,2-dimethylpropanoate?
[(5S)-8-chloro-3-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl] 2,2-dimethylpropanoate has a molecular weight of 371.91 g/mol, XLogP of 4.91, 2 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] 2,2-dimethylpropanoate is sourced from PubChem (CID 13050698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).