[8-acetyloxy-9-chloro-5-phenyl-3-[(E)-prop-1-enyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl] acetate;hydrochloride

C23H25Cl2NO4 — CID 45261686

IUPAC[8-acetyloxy-9-chloro-5-phenyl-3-[(E)-prop-1-enyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl] acetate;hydrochloride
SMILESC/C=C/N1CCc2c(cc(OC(C)=O)c(OC(C)=O)c2Cl)C(c2ccccc2)C1.Cl
InChIInChI=1S/C23H24ClNO4.ClH/c1-4-11-25-12-10-18-19(20(14-25)17-8-6-5-7-9-17)13-21(28-15(2)26)23(22(18)24)29-16(3)27;/h4-9,11,13,20H,10,12,14H2,1-3H3;1H/b11-4+;
InChIKeyJLUKUHBYXZZTFU-SODSUQDMSA-N
MW450.36 g/mol
LogP5.14
Rot. Bonds4

About [8-acetyloxy-9-chloro-5-phenyl-3-[(E)-prop-1-enyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl] acetate;hydrochloride

[8-acetyloxy-9-chloro-5-phenyl-3-[(E)-prop-1-enyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl] acetate;hydrochloride (PubChem CID 45261686) has the molecular formula C23H25Cl2NO4 and a molecular weight of 450.36 g/mol. Its IUPAC name is [8-acetyloxy-9-chloro-5-phenyl-3-[(E)-prop-1-enyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl] acetate;hydrochloride.

Molecular Properties

Compound Name[8-acetyloxy-9-chloro-5-phenyl-3-[(E)-prop-1-enyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl] acetate;hydrochloride
PubChem CID45261686
Molecular FormulaC23H25Cl2NO4
Molecular Weight450.36 g/mol
Exact Mass449.12
IUPAC Name[8-acetyloxy-9-chloro-5-phenyl-3-[(E)-prop-1-enyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl] acetate;hydrochloride
SMILESC/C=C/N1CCc2c(cc(OC(C)=O)c(OC(C)=O)c2Cl)C(c2ccccc2)C1.Cl
InChIInChI=1S/C23H24ClNO4.ClH/c1-4-11-25-12-10-18-19(20(14-25)17-8-6-5-7-9-17)13-21(28-15(2)26)23(22(18)24)29-16(3)27;/h4-9,11,13,20H,10,12,14H2,1-3H3;1H/b11-4+;
InChIKeyJLUKUHBYXZZTFU-SODSUQDMSA-N
XLogP5.14
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.36
LogP ≤ 55.14
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-5-phenyl-3-[(E)-prop-1-enyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl] acetate;hydrochloride?
The IUPAC name of [8-acetyloxy-9-chloro-5-phenyl-3-[(E)-prop-1-enyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl] acetate;hydrochloride (CID 45261686) is [8-acetyloxy-9-chloro-5-phenyl-3-[(E)-prop-1-enyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl] acetate;hydrochloride.
What is the SMILES notation for [8-acetyloxy-9-chloro-5-phenyl-3-[(E)-prop-1-enyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl] acetate;hydrochloride?
The canonical SMILES for [8-acetyloxy-9-chloro-5-phenyl-3-[(E)-prop-1-enyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl] acetate;hydrochloride is C/C=C/N1CCc2c(cc(OC(C)=O)c(OC(C)=O)c2Cl)C(c2ccccc2)C1.Cl.
What is the InChIKey of [8-acetyloxy-9-chloro-5-phenyl-3-[(E)-prop-1-enyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl] acetate;hydrochloride?
The InChIKey is JLUKUHBYXZZTFU-SODSUQDMSA-N. The full InChI is InChI=1S/C23H24ClNO4.ClH/c1-4-11-25-12-10-18-19(20(14-25)17-8-6-5-7-9-17)13-21(28-15(2)26)23(22(18)24)29-16(3)27;/h4-9,11,13,20H,10,12,14H2,1-3H3;1H/b11-4+;.
What are the key properties of [8-acetyloxy-9-chloro-5-phenyl-3-[(E)-prop-1-enyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl] acetate;hydrochloride?
[8-acetyloxy-9-chloro-5-phenyl-3-[(E)-prop-1-enyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl] acetate;hydrochloride has a molecular weight of 450.36 g/mol, XLogP of 5.14, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [8-acetyloxy-9-chloro-5-phenyl-3-[(E)-prop-1-enyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl] acetate;hydrochloride is sourced from PubChem (CID 45261686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).