1-[8-fluoro-5-(4-fluorophenyl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-2-(4-pentoxypiperidin-1-yl)ethanone

C28H36F2N2O2 — CID 139936298

IUPAC1-[8-fluoro-5-(4-fluorophenyl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-2-(4-pentoxypiperidin-1-yl)ethanone
SMILESCCCCCOC1CCN(CC(=O)N2CCCC(c3ccc(F)cc3)c3ccc(F)cc32)CC1
InChIInChI=1S/C28H36F2N2O2/c1-2-3-4-18-34-24-13-16-31(17-14-24)20-28(33)32-15-5-6-25(21-7-9-22(29)10-8-21)26-12-11-23(30)19-27(26)32/h7-12,19,24-25H,2-6,13-18,20H2,1H3
InChIKeyMXFJXKQCQJZUBU-UHFFFAOYSA-N
MW470.60 g/mol
LogP5.89
Rot. Bonds8

About 1-[8-fluoro-5-(4-fluorophenyl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-2-(4-pentoxypiperidin-1-yl)ethanone

1-[8-fluoro-5-(4-fluorophenyl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-2-(4-pentoxypiperidin-1-yl)ethanone (PubChem CID 139936298) has the molecular formula C28H36F2N2O2 and a molecular weight of 470.60 g/mol. Its IUPAC name is 1-[8-fluoro-5-(4-fluorophenyl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-2-(4-pentoxypiperidin-1-yl)ethanone.

Molecular Properties

Compound Name1-[8-fluoro-5-(4-fluorophenyl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-2-(4-pentoxypiperidin-1-yl)ethanone
PubChem CID139936298
Molecular FormulaC28H36F2N2O2
Molecular Weight470.60 g/mol
Exact Mass470.27
IUPAC Name1-[8-fluoro-5-(4-fluorophenyl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-2-(4-pentoxypiperidin-1-yl)ethanone
SMILESCCCCCOC1CCN(CC(=O)N2CCCC(c3ccc(F)cc3)c3ccc(F)cc32)CC1
InChIInChI=1S/C28H36F2N2O2/c1-2-3-4-18-34-24-13-16-31(17-14-24)20-28(33)32-15-5-6-25(21-7-9-22(29)10-8-21)26-12-11-23(30)19-27(26)32/h7-12,19,24-25H,2-6,13-18,20H2,1H3
InChIKeyMXFJXKQCQJZUBU-UHFFFAOYSA-N
XLogP5.89
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.60
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[8-fluoro-5-(4-fluorophenyl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-2-(4-pentoxypiperidin-1-yl)ethanone?
The IUPAC name of 1-[8-fluoro-5-(4-fluorophenyl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-2-(4-pentoxypiperidin-1-yl)ethanone (CID 139936298) is 1-[8-fluoro-5-(4-fluorophenyl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-2-(4-pentoxypiperidin-1-yl)ethanone.
What is the SMILES notation for 1-[8-fluoro-5-(4-fluorophenyl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-2-(4-pentoxypiperidin-1-yl)ethanone?
The canonical SMILES for 1-[8-fluoro-5-(4-fluorophenyl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-2-(4-pentoxypiperidin-1-yl)ethanone is CCCCCOC1CCN(CC(=O)N2CCCC(c3ccc(F)cc3)c3ccc(F)cc32)CC1.
What is the InChIKey of 1-[8-fluoro-5-(4-fluorophenyl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-2-(4-pentoxypiperidin-1-yl)ethanone?
The InChIKey is MXFJXKQCQJZUBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36F2N2O2/c1-2-3-4-18-34-24-13-16-31(17-14-24)20-28(33)32-15-5-6-25(21-7-9-22(29)10-8-21)26-12-11-23(30)19-27(26)32/h7-12,19,24-25H,2-6,13-18,20H2,1H3.
What are the key properties of 1-[8-fluoro-5-(4-fluorophenyl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-2-(4-pentoxypiperidin-1-yl)ethanone?
1-[8-fluoro-5-(4-fluorophenyl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-2-(4-pentoxypiperidin-1-yl)ethanone has a molecular weight of 470.60 g/mol, XLogP of 5.89, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[8-fluoro-5-(4-fluorophenyl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-2-(4-pentoxypiperidin-1-yl)ethanone is sourced from PubChem (CID 139936298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).