[9-chloro-5-(2,3-dihydro-1H-inden-5-yl)-3-methyl-8-propanoyloxy-1,2,4,5-tetrahydro-3-benzazepin-7-yl] propanoate

C26H30ClNO4 — CID 10173811

IUPAC[9-chloro-5-(2,3-dihydro-1H-inden-5-yl)-3-methyl-8-propanoyloxy-1,2,4,5-tetrahydro-3-benzazepin-7-yl] propanoate
SMILESCCC(=O)Oc1cc2c(c(Cl)c1OC(=O)CC)CCN(C)CC2c1ccc2c(c1)CCC2
InChIInChI=1S/C26H30ClNO4/c1-4-23(29)31-22-14-20-19(25(27)26(22)32-24(30)5-2)11-12-28(3)15-21(20)18-10-9-16-7-6-8-17(16)13-18/h9-10,13-14,21H,4-8,11-12,15H2,1-3H3
InChIKeyNWNHGDMXBDFMJV-UHFFFAOYSA-N
MW455.98 g/mol
LogP5.08
Rot. Bonds5

About [9-chloro-5-(2,3-dihydro-1H-inden-5-yl)-3-methyl-8-propanoyloxy-1,2,4,5-tetrahydro-3-benzazepin-7-yl] propanoate

[9-chloro-5-(2,3-dihydro-1H-inden-5-yl)-3-methyl-8-propanoyloxy-1,2,4,5-tetrahydro-3-benzazepin-7-yl] propanoate (PubChem CID 10173811) has the molecular formula C26H30ClNO4 and a molecular weight of 455.98 g/mol. Its IUPAC name is [9-chloro-5-(2,3-dihydro-1H-inden-5-yl)-3-methyl-8-propanoyloxy-1,2,4,5-tetrahydro-3-benzazepin-7-yl] propanoate.

Molecular Properties

Compound Name[9-chloro-5-(2,3-dihydro-1H-inden-5-yl)-3-methyl-8-propanoyloxy-1,2,4,5-tetrahydro-3-benzazepin-7-yl] propanoate
PubChem CID10173811
Molecular FormulaC26H30ClNO4
Molecular Weight455.98 g/mol
Exact Mass455.19
IUPAC Name[9-chloro-5-(2,3-dihydro-1H-inden-5-yl)-3-methyl-8-propanoyloxy-1,2,4,5-tetrahydro-3-benzazepin-7-yl] propanoate
SMILESCCC(=O)Oc1cc2c(c(Cl)c1OC(=O)CC)CCN(C)CC2c1ccc2c(c1)CCC2
InChIInChI=1S/C26H30ClNO4/c1-4-23(29)31-22-14-20-19(25(27)26(22)32-24(30)5-2)11-12-28(3)15-21(20)18-10-9-16-7-6-8-17(16)13-18/h9-10,13-14,21H,4-8,11-12,15H2,1-3H3
InChIKeyNWNHGDMXBDFMJV-UHFFFAOYSA-N
XLogP5.08
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.98
LogP ≤ 55.08
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 [9-chloro-5-(2,3-dihydro-1H-inden-5-yl)-3-methyl-8-propanoyloxy-1,2,4,5-tetrahydro-3-benzazepin-7-yl] propanoate?
The IUPAC name of [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) is [9-chloro-5-(2,3-dihydro-1H-inden-5-yl)-3-methyl-8-propanoyloxy-1,2,4,5-tetrahydro-3-benzazepin-7-yl] propanoate.
What is the SMILES notation for [9-chloro-5-(2,3-dihydro-1H-inden-5-yl)-3-methyl-8-propanoyloxy-1,2,4,5-tetrahydro-3-benzazepin-7-yl] propanoate?
The canonical SMILES for [9-chloro-5-(2,3-dihydro-1H-inden-5-yl)-3-methyl-8-propanoyloxy-1,2,4,5-tetrahydro-3-benzazepin-7-yl] propanoate is CCC(=O)Oc1cc2c(c(Cl)c1OC(=O)CC)CCN(C)CC2c1ccc2c(c1)CCC2.
What is the InChIKey of [9-chloro-5-(2,3-dihydro-1H-inden-5-yl)-3-methyl-8-propanoyloxy-1,2,4,5-tetrahydro-3-benzazepin-7-yl] propanoate?
The InChIKey is NWNHGDMXBDFMJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30ClNO4/c1-4-23(29)31-22-14-20-19(25(27)26(22)32-24(30)5-2)11-12-28(3)15-21(20)18-10-9-16-7-6-8-17(16)13-18/h9-10,13-14,21H,4-8,11-12,15H2,1-3H3.
What are the key properties of [9-chloro-5-(2,3-dihydro-1H-inden-5-yl)-3-methyl-8-propanoyloxy-1,2,4,5-tetrahydro-3-benzazepin-7-yl] propanoate?
[9-chloro-5-(2,3-dihydro-1H-inden-5-yl)-3-methyl-8-propanoyloxy-1,2,4,5-tetrahydro-3-benzazepin-7-yl] propanoate has a molecular weight of 455.98 g/mol, XLogP of 5.08, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [9-chloro-5-(2,3-dihydro-1H-inden-5-yl)-3-methyl-8-propanoyloxy-1,2,4,5-tetrahydro-3-benzazepin-7-yl] propanoate is sourced from PubChem (CID 10173811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).