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

C21H24ClNO2 — CID 13050692

IUPAC[(5S)-8-chloro-3-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl] 2-methylpropanoate
SMILESCC(C)C(=O)Oc1cc2c(cc1Cl)CCN(C)C[C@H]2c1ccccc1
InChIInChI=1S/C21H24ClNO2/c1-14(2)21(24)25-20-12-17-16(11-19(20)22)9-10-23(3)13-18(17)15-7-5-4-6-8-15/h4-8,11-12,14,18H,9-10,13H2,1-3H3/t18-/m0/s1
InChIKeyHEVFEORKZJSWGA-SFHVURJKSA-N
MW357.88 g/mol
LogP4.52
Rot. Bonds3

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

[(5S)-8-chloro-3-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl] 2-methylpropanoate (PubChem CID 13050692) has the molecular formula C21H24ClNO2 and a molecular weight of 357.88 g/mol. Its IUPAC name is [(5S)-8-chloro-3-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl] 2-methylpropanoate.

Molecular Properties

Compound Name[(5S)-8-chloro-3-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl] 2-methylpropanoate
PubChem CID13050692
Molecular FormulaC21H24ClNO2
Molecular Weight357.88 g/mol
Exact Mass357.15
IUPAC Name[(5S)-8-chloro-3-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl] 2-methylpropanoate
SMILESCC(C)C(=O)Oc1cc2c(cc1Cl)CCN(C)C[C@H]2c1ccccc1
InChIInChI=1S/C21H24ClNO2/c1-14(2)21(24)25-20-12-17-16(11-19(20)22)9-10-23(3)13-18(17)15-7-5-4-6-8-15/h4-8,11-12,14,18H,9-10,13H2,1-3H3/t18-/m0/s1
InChIKeyHEVFEORKZJSWGA-SFHVURJKSA-N
XLogP4.52
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.88
LogP ≤ 54.52
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-methylpropanoate?
The IUPAC name of [(5S)-8-chloro-3-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl] 2-methylpropanoate (CID 13050692) is [(5S)-8-chloro-3-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl] 2-methylpropanoate.
What is the SMILES notation for [(5S)-8-chloro-3-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl] 2-methylpropanoate?
The canonical SMILES for [(5S)-8-chloro-3-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl] 2-methylpropanoate is CC(C)C(=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] 2-methylpropanoate?
The InChIKey is HEVFEORKZJSWGA-SFHVURJKSA-N. The full InChI is InChI=1S/C21H24ClNO2/c1-14(2)21(24)25-20-12-17-16(11-19(20)22)9-10-23(3)13-18(17)15-7-5-4-6-8-15/h4-8,11-12,14,18H,9-10,13H2,1-3H3/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-methylpropanoate?
[(5S)-8-chloro-3-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl] 2-methylpropanoate has a molecular weight of 357.88 g/mol, XLogP of 4.52, 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] 2-methylpropanoate is sourced from PubChem (CID 13050692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).