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

C20H21Cl2NO4 — CID 12909738

IUPAC(8-acetyloxy-9-chloro-5-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl) acetate;hydrochloride
SMILESCC(=O)Oc1cc2c(c(Cl)c1OC(C)=O)CCNCC2c1ccccc1.Cl
InChIInChI=1S/C20H20ClNO4.ClH/c1-12(23)25-18-10-16-15(19(21)20(18)26-13(2)24)8-9-22-11-17(16)14-6-4-3-5-7-14;/h3-7,10,17,22H,8-9,11H2,1-2H3;1H
InChIKeyZZUHIGOKAVFWDF-UHFFFAOYSA-N
MW410.30 g/mol
LogP3.89
Rot. Bonds3

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

(8-acetyloxy-9-chloro-5-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl) acetate;hydrochloride (PubChem CID 12909738) has the molecular formula C20H21Cl2NO4 and a molecular weight of 410.30 g/mol. Its IUPAC name is (8-acetyloxy-9-chloro-5-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl) acetate;hydrochloride.

Molecular Properties

Compound Name(8-acetyloxy-9-chloro-5-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl) acetate;hydrochloride
PubChem CID12909738
Molecular FormulaC20H21Cl2NO4
Molecular Weight410.30 g/mol
Exact Mass409.08
IUPAC Name(8-acetyloxy-9-chloro-5-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl) acetate;hydrochloride
SMILESCC(=O)Oc1cc2c(c(Cl)c1OC(C)=O)CCNCC2c1ccccc1.Cl
InChIInChI=1S/C20H20ClNO4.ClH/c1-12(23)25-18-10-16-15(19(21)20(18)26-13(2)24)8-9-22-11-17(16)14-6-4-3-5-7-14;/h3-7,10,17,22H,8-9,11H2,1-2H3;1H
InChIKeyZZUHIGOKAVFWDF-UHFFFAOYSA-N
XLogP3.89
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.30
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 (8-acetyloxy-9-chloro-5-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl) acetate;hydrochloride?
The IUPAC name of (8-acetyloxy-9-chloro-5-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl) acetate;hydrochloride (CID 12909738) is (8-acetyloxy-9-chloro-5-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl) acetate;hydrochloride.
What is the SMILES notation for (8-acetyloxy-9-chloro-5-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl) acetate;hydrochloride?
The canonical SMILES for (8-acetyloxy-9-chloro-5-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl) acetate;hydrochloride is CC(=O)Oc1cc2c(c(Cl)c1OC(C)=O)CCNCC2c1ccccc1.Cl.
What is the InChIKey of (8-acetyloxy-9-chloro-5-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl) acetate;hydrochloride?
The InChIKey is ZZUHIGOKAVFWDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClNO4.ClH/c1-12(23)25-18-10-16-15(19(21)20(18)26-13(2)24)8-9-22-11-17(16)14-6-4-3-5-7-14;/h3-7,10,17,22H,8-9,11H2,1-2H3;1H.
What are the key properties of (8-acetyloxy-9-chloro-5-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl) acetate;hydrochloride?
(8-acetyloxy-9-chloro-5-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl) acetate;hydrochloride has a molecular weight of 410.30 g/mol, XLogP of 3.89, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (8-acetyloxy-9-chloro-5-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl) acetate;hydrochloride is sourced from PubChem (CID 12909738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).