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

C22H26ClNO2 — CID 13050694

IUPAC[(5S)-8-chloro-3-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl] pentanoate
SMILESCCCCC(=O)Oc1cc2c(cc1Cl)CCN(C)C[C@H]2c1ccccc1
InChIInChI=1S/C22H26ClNO2/c1-3-4-10-22(25)26-21-14-18-17(13-20(21)23)11-12-24(2)15-19(18)16-8-6-5-7-9-16/h5-9,13-14,19H,3-4,10-12,15H2,1-2H3/t19-/m0/s1
InChIKeyWLIJGGWIONIGBV-IBGZPJMESA-N
MW371.91 g/mol
LogP5.06
Rot. Bonds5

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

[(5S)-8-chloro-3-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl] pentanoate (PubChem CID 13050694) 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] pentanoate.

Molecular Properties

Compound Name[(5S)-8-chloro-3-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl] pentanoate
PubChem CID13050694
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] pentanoate
SMILESCCCCC(=O)Oc1cc2c(cc1Cl)CCN(C)C[C@H]2c1ccccc1
InChIInChI=1S/C22H26ClNO2/c1-3-4-10-22(25)26-21-14-18-17(13-20(21)23)11-12-24(2)15-19(18)16-8-6-5-7-9-16/h5-9,13-14,19H,3-4,10-12,15H2,1-2H3/t19-/m0/s1
InChIKeyWLIJGGWIONIGBV-IBGZPJMESA-N
XLogP5.06
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.91
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

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Related Compounds

7-chloro-5-(2,3-dihydrobenzofuran-7-yl)-7-methoxymethyloxy-3-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine
CID 131422
[4-(7-Chloro-8-methoxy-1-phenyl-1,2,4,5-tetrahydro-benzo[d]azepin-3-yl)-butyl]-dimethyl-amine
CID 10834067
(8-acetyloxy-9-chloro-5-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl) acetate;hydrochloride
CID 12909738
(8-Acetyloxy-9-chloro-3-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl) acetate;hydrochloride
CID 12909742
[8-acetyloxy-9-chloro-5-phenyl-3-[(E)-prop-1-enyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl] acetate;hydrochloride
CID 45261686
(8-Chloro-3-methyl-5-prop-2-enyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl) 2-methoxyacetate
CID 17991745
(8-Chloro-3-methyl-5-prop-2-enyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl) 2-methylpropanoate
CID 17991747
8-Chloro-3-methyl-7-[(2-methylpropan-2-yl)oxymethoxy]-5-prop-2-enyl-1,2,4,5-tetrahydro-3-benzazepine
CID 17991749
8-Chloro-7-hydroxy-5-(2,3-dihydrobenzofuran-7-yl)-3-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine
CID 132420
(8-acetyloxy-9-chloro-5-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl) acetate
CID 12909737
(8-Acetyloxy-9-chloro-3-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl) acetate
CID 12909741
N-trifluoroacetyl-7-allyloxy-8-chloro-1-methyl-2,3,4,5tetrahydro-1H-3-benzazepine
CID 22292782

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] pentanoate?
The IUPAC name of [(5S)-8-chloro-3-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl] pentanoate (CID 13050694) is [(5S)-8-chloro-3-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl] pentanoate.
What is the SMILES notation for [(5S)-8-chloro-3-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl] pentanoate?
The canonical SMILES for [(5S)-8-chloro-3-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl] pentanoate is CCCCC(=O)Oc1cc2c(cc1Cl)CCN(C)C[C@H]2c1ccccc1.
What is the InChIKey of [(5S)-8-chloro-3-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl] pentanoate?
The InChIKey is WLIJGGWIONIGBV-IBGZPJMESA-N. The full InChI is InChI=1S/C22H26ClNO2/c1-3-4-10-22(25)26-21-14-18-17(13-20(21)23)11-12-24(2)15-19(18)16-8-6-5-7-9-16/h5-9,13-14,19H,3-4,10-12,15H2,1-2H3/t19-/m0/s1.
What are the key properties of [(5S)-8-chloro-3-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl] pentanoate?
[(5S)-8-chloro-3-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl] pentanoate has a molecular weight of 371.91 g/mol, XLogP of 5.06, 5 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] pentanoate is sourced from PubChem (CID 13050694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).