(8-acetyloxy-9-chloro-3-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl) acetate

C21H22ClNO4 — CID 12909741

IUPAC(8-acetyloxy-9-chloro-3-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl) acetate
SMILESCC(=O)Oc1cc2c(c(Cl)c1OC(C)=O)CCN(C)CC2c1ccccc1
InChIInChI=1S/C21H22ClNO4/c1-13(24)26-19-11-17-16(20(22)21(19)27-14(2)25)9-10-23(3)12-18(17)15-7-5-4-6-8-15/h4-8,11,18H,9-10,12H2,1-3H3
InChIKeyIZAMFSLQLARSMP-UHFFFAOYSA-N
MW387.86 g/mol
LogP3.81
Rot. Bonds3

About (8-acetyloxy-9-chloro-3-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl) acetate

(8-acetyloxy-9-chloro-3-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl) acetate (PubChem CID 12909741) has the molecular formula C21H22ClNO4 and a molecular weight of 387.86 g/mol. Its IUPAC name is (8-acetyloxy-9-chloro-3-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl) acetate.

Molecular Properties

Compound Name(8-acetyloxy-9-chloro-3-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl) acetate
PubChem CID12909741
Molecular FormulaC21H22ClNO4
Molecular Weight387.86 g/mol
Exact Mass387.12
IUPAC Name(8-acetyloxy-9-chloro-3-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl) acetate
SMILESCC(=O)Oc1cc2c(c(Cl)c1OC(C)=O)CCN(C)CC2c1ccccc1
InChIInChI=1S/C21H22ClNO4/c1-13(24)26-19-11-17-16(20(22)21(19)27-14(2)25)9-10-23(3)12-18(17)15-7-5-4-6-8-15/h4-8,11,18H,9-10,12H2,1-3H3
InChIKeyIZAMFSLQLARSMP-UHFFFAOYSA-N
XLogP3.81
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.86
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (8-acetyloxy-9-chloro-3-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl) acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (8-acetyloxy-9-chloro-3-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl) acetate?
The IUPAC name of (8-acetyloxy-9-chloro-3-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl) acetate (CID 12909741) is (8-acetyloxy-9-chloro-3-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl) acetate.
What is the SMILES notation for (8-acetyloxy-9-chloro-3-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl) acetate?
The canonical SMILES for (8-acetyloxy-9-chloro-3-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl) acetate is CC(=O)Oc1cc2c(c(Cl)c1OC(C)=O)CCN(C)CC2c1ccccc1.
What is the InChIKey of (8-acetyloxy-9-chloro-3-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl) acetate?
The InChIKey is IZAMFSLQLARSMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClNO4/c1-13(24)26-19-11-17-16(20(22)21(19)27-14(2)25)9-10-23(3)12-18(17)15-7-5-4-6-8-15/h4-8,11,18H,9-10,12H2,1-3H3.
What are the key properties of (8-acetyloxy-9-chloro-3-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl) acetate?
(8-acetyloxy-9-chloro-3-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl) acetate has a molecular weight of 387.86 g/mol, XLogP of 3.81, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (8-acetyloxy-9-chloro-3-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl) acetate is sourced from PubChem (CID 12909741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).