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

C19H20ClNO2 — CID 13050688

IUPAC[(5S)-8-chloro-3-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl] acetate
SMILESCC(=O)Oc1cc2c(cc1Cl)CCN(C)C[C@H]2c1ccccc1
InChIInChI=1S/C19H20ClNO2/c1-13(22)23-19-11-16-15(10-18(19)20)8-9-21(2)12-17(16)14-6-4-3-5-7-14/h3-7,10-11,17H,8-9,12H2,1-2H3/t17-/m0/s1
InChIKeyKBLVKQZWEWWDJX-KRWDZBQOSA-N
MW329.83 g/mol
LogP3.89
Rot. Bonds2

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

[(5S)-8-chloro-3-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl] acetate (PubChem CID 13050688) has the molecular formula C19H20ClNO2 and a molecular weight of 329.83 g/mol. Its IUPAC name is [(5S)-8-chloro-3-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl] acetate.

Molecular Properties

Compound Name[(5S)-8-chloro-3-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl] acetate
PubChem CID13050688
Molecular FormulaC19H20ClNO2
Molecular Weight329.83 g/mol
Exact Mass329.12
IUPAC Name[(5S)-8-chloro-3-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl] acetate
SMILESCC(=O)Oc1cc2c(cc1Cl)CCN(C)C[C@H]2c1ccccc1
InChIInChI=1S/C19H20ClNO2/c1-13(22)23-19-11-16-15(10-18(19)20)8-9-21(2)12-17(16)14-6-4-3-5-7-14/h3-7,10-11,17H,8-9,12H2,1-2H3/t17-/m0/s1
InChIKeyKBLVKQZWEWWDJX-KRWDZBQOSA-N
XLogP3.89
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.83
LogP ≤ 53.89
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] acetate?
The IUPAC name of [(5S)-8-chloro-3-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl] acetate (CID 13050688) is [(5S)-8-chloro-3-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl] acetate.
What is the SMILES notation for [(5S)-8-chloro-3-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl] acetate?
The canonical SMILES for [(5S)-8-chloro-3-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl] acetate is 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] acetate?
The InChIKey is KBLVKQZWEWWDJX-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H20ClNO2/c1-13(22)23-19-11-16-15(10-18(19)20)8-9-21(2)12-17(16)14-6-4-3-5-7-14/h3-7,10-11,17H,8-9,12H2,1-2H3/t17-/m0/s1.
What are the key properties of [(5S)-8-chloro-3-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl] acetate?
[(5S)-8-chloro-3-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl] acetate has a molecular weight of 329.83 g/mol, XLogP of 3.89, 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] acetate is sourced from PubChem (CID 13050688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).