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

C22H26ClNO2 — CID 13050696

IUPAC[(5S)-8-chloro-3-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl] 3-methylbutanoate
SMILESCC(C)CC(=O)Oc1cc2c(cc1Cl)CCN(C)C[C@H]2c1ccccc1
InChIInChI=1S/C22H26ClNO2/c1-15(2)11-22(25)26-21-13-18-17(12-20(21)23)9-10-24(3)14-19(18)16-7-5-4-6-8-16/h4-8,12-13,15,19H,9-11,14H2,1-3H3/t19-/m0/s1
InChIKeyJFWZTPZZOFMMRK-IBGZPJMESA-N
MW371.91 g/mol
LogP4.91
Rot. Bonds4

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

[(5S)-8-chloro-3-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl] 3-methylbutanoate (PubChem CID 13050696) 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] 3-methylbutanoate.

Molecular Properties

Compound Name[(5S)-8-chloro-3-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl] 3-methylbutanoate
PubChem CID13050696
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] 3-methylbutanoate
SMILESCC(C)CC(=O)Oc1cc2c(cc1Cl)CCN(C)C[C@H]2c1ccccc1
InChIInChI=1S/C22H26ClNO2/c1-15(2)11-22(25)26-21-13-18-17(12-20(21)23)9-10-24(3)14-19(18)16-7-5-4-6-8-16/h4-8,12-13,15,19H,9-11,14H2,1-3H3/t19-/m0/s1
InChIKeyJFWZTPZZOFMMRK-IBGZPJMESA-N
XLogP4.91
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
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] 3-methylbutanoate?
The IUPAC name of [(5S)-8-chloro-3-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl] 3-methylbutanoate (CID 13050696) is [(5S)-8-chloro-3-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl] 3-methylbutanoate.
What is the SMILES notation for [(5S)-8-chloro-3-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl] 3-methylbutanoate?
The canonical SMILES for [(5S)-8-chloro-3-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl] 3-methylbutanoate is CC(C)CC(=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] 3-methylbutanoate?
The InChIKey is JFWZTPZZOFMMRK-IBGZPJMESA-N. The full InChI is InChI=1S/C22H26ClNO2/c1-15(2)11-22(25)26-21-13-18-17(12-20(21)23)9-10-24(3)14-19(18)16-7-5-4-6-8-16/h4-8,12-13,15,19H,9-11,14H2,1-3H3/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] 3-methylbutanoate?
[(5S)-8-chloro-3-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl] 3-methylbutanoate has a molecular weight of 371.91 g/mol, XLogP of 4.91, 4 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] 3-methylbutanoate is sourced from PubChem (CID 13050696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).