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

C21H24ClNO2 — CID 13050690

IUPAC[(5S)-8-chloro-3-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl] butanoate
SMILESCCCC(=O)Oc1cc2c(cc1Cl)CCN(C)C[C@H]2c1ccccc1
InChIInChI=1S/C21H24ClNO2/c1-3-7-21(24)25-20-13-17-16(12-19(20)22)10-11-23(2)14-18(17)15-8-5-4-6-9-15/h4-6,8-9,12-13,18H,3,7,10-11,14H2,1-2H3/t18-/m0/s1
InChIKeyZLYWEMSTHRNFHA-SFHVURJKSA-N
MW357.88 g/mol
LogP4.67
Rot. Bonds4

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

[(5S)-8-chloro-3-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl] butanoate (PubChem CID 13050690) 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] butanoate.

Molecular Properties

Compound Name[(5S)-8-chloro-3-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl] butanoate
PubChem CID13050690
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] butanoate
SMILESCCCC(=O)Oc1cc2c(cc1Cl)CCN(C)C[C@H]2c1ccccc1
InChIInChI=1S/C21H24ClNO2/c1-3-7-21(24)25-20-13-17-16(12-19(20)22)10-11-23(2)14-18(17)15-8-5-4-6-9-15/h4-6,8-9,12-13,18H,3,7,10-11,14H2,1-2H3/t18-/m0/s1
InChIKeyZLYWEMSTHRNFHA-SFHVURJKSA-N
XLogP4.67
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.88
LogP ≤ 54.67
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] butanoate?
The IUPAC name of [(5S)-8-chloro-3-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl] butanoate (CID 13050690) is [(5S)-8-chloro-3-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl] butanoate.
What is the SMILES notation for [(5S)-8-chloro-3-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl] butanoate?
The canonical SMILES for [(5S)-8-chloro-3-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl] butanoate is CCCC(=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] butanoate?
The InChIKey is ZLYWEMSTHRNFHA-SFHVURJKSA-N. The full InChI is InChI=1S/C21H24ClNO2/c1-3-7-21(24)25-20-13-17-16(12-19(20)22)10-11-23(2)14-18(17)15-8-5-4-6-9-15/h4-6,8-9,12-13,18H,3,7,10-11,14H2,1-2H3/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] butanoate?
[(5S)-8-chloro-3-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl] butanoate has a molecular weight of 357.88 g/mol, XLogP of 4.67, 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] butanoate is sourced from PubChem (CID 13050690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).