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

C21H23Cl2NO4 — CID 12909742

IUPAC(8-acetyloxy-9-chloro-3-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl) acetate;hydrochloride
SMILESCC(=O)Oc1cc2c(c(Cl)c1OC(C)=O)CCN(C)CC2c1ccccc1.Cl
InChIInChI=1S/C21H22ClNO4.ClH/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;1H
InChIKeyCRIKJFHWTRSDRK-UHFFFAOYSA-N
MW424.32 g/mol
LogP4.23
Rot. Bonds3

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

(8-acetyloxy-9-chloro-3-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl) acetate;hydrochloride (PubChem CID 12909742) has the molecular formula C21H23Cl2NO4 and a molecular weight of 424.32 g/mol. Its IUPAC name is (8-acetyloxy-9-chloro-3-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl) acetate;hydrochloride.

Molecular Properties

Compound Name(8-acetyloxy-9-chloro-3-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl) acetate;hydrochloride
PubChem CID12909742
Molecular FormulaC21H23Cl2NO4
Molecular Weight424.32 g/mol
Exact Mass423.10
IUPAC Name(8-acetyloxy-9-chloro-3-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl) acetate;hydrochloride
SMILESCC(=O)Oc1cc2c(c(Cl)c1OC(C)=O)CCN(C)CC2c1ccccc1.Cl
InChIInChI=1S/C21H22ClNO4.ClH/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;1H
InChIKeyCRIKJFHWTRSDRK-UHFFFAOYSA-N
XLogP4.23
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.32
LogP ≤ 54.23
H-Bond Donors ≤ 50
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-3-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl) acetate;hydrochloride?
The IUPAC name of (8-acetyloxy-9-chloro-3-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl) acetate;hydrochloride (CID 12909742) is (8-acetyloxy-9-chloro-3-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl) acetate;hydrochloride.
What is the SMILES notation for (8-acetyloxy-9-chloro-3-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl) acetate;hydrochloride?
The canonical SMILES for (8-acetyloxy-9-chloro-3-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl) acetate;hydrochloride is CC(=O)Oc1cc2c(c(Cl)c1OC(C)=O)CCN(C)CC2c1ccccc1.Cl.
What is the InChIKey of (8-acetyloxy-9-chloro-3-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl) acetate;hydrochloride?
The InChIKey is CRIKJFHWTRSDRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClNO4.ClH/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;1H.
What are the key properties of (8-acetyloxy-9-chloro-3-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl) acetate;hydrochloride?
(8-acetyloxy-9-chloro-3-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl) acetate;hydrochloride has a molecular weight of 424.32 g/mol, XLogP of 4.23, 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;hydrochloride is sourced from PubChem (CID 12909742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).