(5-phenyl-7-propanoyloxy-2,3,4,5-tetrahydro-1H-3-benzazepin-8-yl) propanoate;hydrochloride

C22H26ClNO4 — CID 161238561

IUPAC(5-phenyl-7-propanoyloxy-2,3,4,5-tetrahydro-1H-3-benzazepin-8-yl) propanoate;hydrochloride
SMILESCCC(=O)Oc1cc2c(cc1OC(=O)CC)C(c1ccccc1)CNCC2.Cl
InChIInChI=1S/C22H25NO4.ClH/c1-3-21(24)26-19-12-16-10-11-23-14-18(15-8-6-5-7-9-15)17(16)13-20(19)27-22(25)4-2;/h5-9,12-13,18,23H,3-4,10-11,14H2,1-2H3;1H
InChIKeyUZRSCXSKSATNCO-UHFFFAOYSA-N
MW403.91 g/mol
LogP4.02
Rot. Bonds5

About (5-phenyl-7-propanoyloxy-2,3,4,5-tetrahydro-1H-3-benzazepin-8-yl) propanoate;hydrochloride

(5-phenyl-7-propanoyloxy-2,3,4,5-tetrahydro-1H-3-benzazepin-8-yl) propanoate;hydrochloride (PubChem CID 161238561) has the molecular formula C22H26ClNO4 and a molecular weight of 403.91 g/mol. Its IUPAC name is (5-phenyl-7-propanoyloxy-2,3,4,5-tetrahydro-1H-3-benzazepin-8-yl) propanoate;hydrochloride.

Molecular Properties

Compound Name(5-phenyl-7-propanoyloxy-2,3,4,5-tetrahydro-1H-3-benzazepin-8-yl) propanoate;hydrochloride
PubChem CID161238561
Molecular FormulaC22H26ClNO4
Molecular Weight403.91 g/mol
Exact Mass403.16
IUPAC Name(5-phenyl-7-propanoyloxy-2,3,4,5-tetrahydro-1H-3-benzazepin-8-yl) propanoate;hydrochloride
SMILESCCC(=O)Oc1cc2c(cc1OC(=O)CC)C(c1ccccc1)CNCC2.Cl
InChIInChI=1S/C22H25NO4.ClH/c1-3-21(24)26-19-12-16-10-11-23-14-18(15-8-6-5-7-9-15)17(16)13-20(19)27-22(25)4-2;/h5-9,12-13,18,23H,3-4,10-11,14H2,1-2H3;1H
InChIKeyUZRSCXSKSATNCO-UHFFFAOYSA-N
XLogP4.02
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.91
LogP ≤ 54.02
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 (5-phenyl-7-propanoyloxy-2,3,4,5-tetrahydro-1H-3-benzazepin-8-yl) propanoate;hydrochloride?
The IUPAC name of (5-phenyl-7-propanoyloxy-2,3,4,5-tetrahydro-1H-3-benzazepin-8-yl) propanoate;hydrochloride (CID 161238561) is (5-phenyl-7-propanoyloxy-2,3,4,5-tetrahydro-1H-3-benzazepin-8-yl) propanoate;hydrochloride.
What is the SMILES notation for (5-phenyl-7-propanoyloxy-2,3,4,5-tetrahydro-1H-3-benzazepin-8-yl) propanoate;hydrochloride?
The canonical SMILES for (5-phenyl-7-propanoyloxy-2,3,4,5-tetrahydro-1H-3-benzazepin-8-yl) propanoate;hydrochloride is CCC(=O)Oc1cc2c(cc1OC(=O)CC)C(c1ccccc1)CNCC2.Cl.
What is the InChIKey of (5-phenyl-7-propanoyloxy-2,3,4,5-tetrahydro-1H-3-benzazepin-8-yl) propanoate;hydrochloride?
The InChIKey is UZRSCXSKSATNCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO4.ClH/c1-3-21(24)26-19-12-16-10-11-23-14-18(15-8-6-5-7-9-15)17(16)13-20(19)27-22(25)4-2;/h5-9,12-13,18,23H,3-4,10-11,14H2,1-2H3;1H.
What are the key properties of (5-phenyl-7-propanoyloxy-2,3,4,5-tetrahydro-1H-3-benzazepin-8-yl) propanoate;hydrochloride?
(5-phenyl-7-propanoyloxy-2,3,4,5-tetrahydro-1H-3-benzazepin-8-yl) propanoate;hydrochloride has a molecular weight of 403.91 g/mol, XLogP of 4.02, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-phenyl-7-propanoyloxy-2,3,4,5-tetrahydro-1H-3-benzazepin-8-yl) propanoate;hydrochloride is sourced from PubChem (CID 161238561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).