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

C27H27Cl2NO4 — CID 20518147

IUPAC(8-acetyloxy-3-benzyl-9-chloro-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl) acetate;hydrochloride
SMILESCC(=O)Oc1cc2c(c(Cl)c1OC(C)=O)CCN(Cc1ccccc1)CC2c1ccccc1.Cl
InChIInChI=1S/C27H26ClNO4.ClH/c1-18(30)32-25-15-23-22(26(28)27(25)33-19(2)31)13-14-29(16-20-9-5-3-6-10-20)17-24(23)21-11-7-4-8-12-21;/h3-12,15,24H,13-14,16-17H2,1-2H3;1H
InChIKeySEJRGZYTHVQUQJ-UHFFFAOYSA-N
MW500.42 g/mol
LogP5.80
Rot. Bonds5

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

(8-acetyloxy-3-benzyl-9-chloro-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl) acetate;hydrochloride (PubChem CID 20518147) has the molecular formula C27H27Cl2NO4 and a molecular weight of 500.42 g/mol. Its IUPAC name is (8-acetyloxy-3-benzyl-9-chloro-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl) acetate;hydrochloride.

Molecular Properties

Compound Name(8-acetyloxy-3-benzyl-9-chloro-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl) acetate;hydrochloride
PubChem CID20518147
Molecular FormulaC27H27Cl2NO4
Molecular Weight500.42 g/mol
Exact Mass499.13
IUPAC Name(8-acetyloxy-3-benzyl-9-chloro-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl) acetate;hydrochloride
SMILESCC(=O)Oc1cc2c(c(Cl)c1OC(C)=O)CCN(Cc1ccccc1)CC2c1ccccc1.Cl
InChIInChI=1S/C27H26ClNO4.ClH/c1-18(30)32-25-15-23-22(26(28)27(25)33-19(2)31)13-14-29(16-20-9-5-3-6-10-20)17-24(23)21-11-7-4-8-12-21;/h3-12,15,24H,13-14,16-17H2,1-2H3;1H
InChIKeySEJRGZYTHVQUQJ-UHFFFAOYSA-N
XLogP5.80
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.42
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Related Compounds

4-(3-benzyl-9-chloro-7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-5-yl)benzamide
CID 44523515
[9-chloro-5-(2,3-dihydro-1H-inden-5-yl)-3-methyl-8-propanoyloxy-1,2,4,5-tetrahydro-3-benzazepin-7-yl] propanoate
CID 10173811
1-benzyl-3-(4-chlorophenyl)piperidin-4-one
CID 18001162
[2-[(1-benzyl-3-hydroxypiperidin-4-yl)carbamoyl]phenyl] acetate
CID 67914564
7,8-dimethoxy-3,9-dimethyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepine;hydrochloride
CID 20529935
[(2S)-4-benzyl-1-methylpiperazin-2-yl] acetate
CID 66769581
6-benzyl-4-phenyl-5,7-dihydro-4H-thieno[2,3-c]pyridine
CID 12737000
methyl 3-(4-benzylpiperazin-2-yl)benzoate
CID 162408491
ethane;methyl 1-benzyl-4-oxopiperidine-3-carboxylate
CID 142959894
1-benzyl-3-methylpiperidin-4-one
CID 560965
[(5S)-8-chloro-3-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl] pentanoate
CID 13050694
(1-benzyl-4-hydroxypyrrolidin-3-yl) acetate
CID 139629969

Frequently Asked Questions

What is the IUPAC name of (8-acetyloxy-3-benzyl-9-chloro-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl) acetate;hydrochloride?
The IUPAC name of (8-acetyloxy-3-benzyl-9-chloro-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl) acetate;hydrochloride (CID 20518147) is (8-acetyloxy-3-benzyl-9-chloro-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl) acetate;hydrochloride.
What is the SMILES notation for (8-acetyloxy-3-benzyl-9-chloro-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl) acetate;hydrochloride?
The canonical SMILES for (8-acetyloxy-3-benzyl-9-chloro-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl) acetate;hydrochloride is CC(=O)Oc1cc2c(c(Cl)c1OC(C)=O)CCN(Cc1ccccc1)CC2c1ccccc1.Cl.
What is the InChIKey of (8-acetyloxy-3-benzyl-9-chloro-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl) acetate;hydrochloride?
The InChIKey is SEJRGZYTHVQUQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClNO4.ClH/c1-18(30)32-25-15-23-22(26(28)27(25)33-19(2)31)13-14-29(16-20-9-5-3-6-10-20)17-24(23)21-11-7-4-8-12-21;/h3-12,15,24H,13-14,16-17H2,1-2H3;1H.
What are the key properties of (8-acetyloxy-3-benzyl-9-chloro-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl) acetate;hydrochloride?
(8-acetyloxy-3-benzyl-9-chloro-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl) acetate;hydrochloride has a molecular weight of 500.42 g/mol, XLogP of 5.80, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (8-acetyloxy-3-benzyl-9-chloro-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl) acetate;hydrochloride is sourced from PubChem (CID 20518147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).