ethyl 1-[2-[8-fluoro-5-(4-fluorophenyl)-2,3-dihydro-1-benzazepin-1-yl]ethyl]piperidine-4-carboxylate

C26H30F2N2O2 — CID 139936294

IUPACethyl 1-[2-[8-fluoro-5-(4-fluorophenyl)-2,3-dihydro-1-benzazepin-1-yl]ethyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(CCN2CCC=C(c3ccc(F)cc3)c3ccc(F)cc32)CC1
InChIInChI=1S/C26H30F2N2O2/c1-2-32-26(31)20-11-14-29(15-12-20)16-17-30-13-3-4-23(19-5-7-21(27)8-6-19)24-10-9-22(28)18-25(24)30/h4-10,18,20H,2-3,11-17H2,1H3
InChIKeyKGDRPIBSXDZWNA-UHFFFAOYSA-N
MW440.53 g/mol
LogP4.88
Rot. Bonds6

About ethyl 1-[2-[8-fluoro-5-(4-fluorophenyl)-2,3-dihydro-1-benzazepin-1-yl]ethyl]piperidine-4-carboxylate

ethyl 1-[2-[8-fluoro-5-(4-fluorophenyl)-2,3-dihydro-1-benzazepin-1-yl]ethyl]piperidine-4-carboxylate (PubChem CID 139936294) has the molecular formula C26H30F2N2O2 and a molecular weight of 440.53 g/mol. Its IUPAC name is ethyl 1-[2-[8-fluoro-5-(4-fluorophenyl)-2,3-dihydro-1-benzazepin-1-yl]ethyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-[8-fluoro-5-(4-fluorophenyl)-2,3-dihydro-1-benzazepin-1-yl]ethyl]piperidine-4-carboxylate
PubChem CID139936294
Molecular FormulaC26H30F2N2O2
Molecular Weight440.53 g/mol
Exact Mass440.23
IUPAC Nameethyl 1-[2-[8-fluoro-5-(4-fluorophenyl)-2,3-dihydro-1-benzazepin-1-yl]ethyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(CCN2CCC=C(c3ccc(F)cc3)c3ccc(F)cc32)CC1
InChIInChI=1S/C26H30F2N2O2/c1-2-32-26(31)20-11-14-29(15-12-20)16-17-30-13-3-4-23(19-5-7-21(27)8-6-19)24-10-9-22(28)18-25(24)30/h4-10,18,20H,2-3,11-17H2,1H3
InChIKeyKGDRPIBSXDZWNA-UHFFFAOYSA-N
XLogP4.88
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.53
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl 1-[2-[8-fluoro-5-(4-fluorophenyl)-2,3-dihydro-1-benzazepin-1-yl]ethyl]piperidine-4-carboxylate with MolForge

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Related Compounds

ethyl 1-[(6-fluoro-2,3-dioxoindol-1-yl)methyl]piperidine-4-carboxylate
CID 9281963
ethyl 1-(2-bromo-4-fluorobenzoyl)piperidine-4-carboxylate
CID 28834341
ethyl 1-(2-cyano-5-fluorophenyl)piperidine-4-carboxylate
CID 171316298
ethyl 1-[2-(2-oxoimidazolidin-1-yl)ethyl]piperidine-4-carboxylate
CID 62026129
ethyl 1-[2-(2,4-difluoroanilino)-2-oxoethyl]piperidine-4-carboxylate
CID 4818400
ethyl 1-(4-fluoro-2-methylbenzoyl)piperidine-4-carboxylate
CID 110209267
1-[2-(4-ethoxycarbonylpiperidin-1-yl)ethyl]piperidine-4-carboxylic acid
CID 172515768
ethyl 1-(5-fluoro-2-methoxybenzoyl)piperidine-4-carboxylate
CID 110761172
ethyl 1-[[3-(4-fluorophenyl)-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperidine-4-carboxylate
CID 4118106
ethyl 1-[2-(4-iodopiperazin-1-yl)ethyl]piperidine-4-carboxylate
CID 144962699
ethyl 1-(2-anilinoethyl)piperidine-4-carboxylate
CID 71035315
ethyl 1-(2,5-difluorophenyl)sulfonylpiperidine-4-carboxylate
CID 78797808

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-[8-fluoro-5-(4-fluorophenyl)-2,3-dihydro-1-benzazepin-1-yl]ethyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[2-[8-fluoro-5-(4-fluorophenyl)-2,3-dihydro-1-benzazepin-1-yl]ethyl]piperidine-4-carboxylate (CID 139936294) is ethyl 1-[2-[8-fluoro-5-(4-fluorophenyl)-2,3-dihydro-1-benzazepin-1-yl]ethyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[2-[8-fluoro-5-(4-fluorophenyl)-2,3-dihydro-1-benzazepin-1-yl]ethyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[2-[8-fluoro-5-(4-fluorophenyl)-2,3-dihydro-1-benzazepin-1-yl]ethyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(CCN2CCC=C(c3ccc(F)cc3)c3ccc(F)cc32)CC1.
What is the InChIKey of ethyl 1-[2-[8-fluoro-5-(4-fluorophenyl)-2,3-dihydro-1-benzazepin-1-yl]ethyl]piperidine-4-carboxylate?
The InChIKey is KGDRPIBSXDZWNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F2N2O2/c1-2-32-26(31)20-11-14-29(15-12-20)16-17-30-13-3-4-23(19-5-7-21(27)8-6-19)24-10-9-22(28)18-25(24)30/h4-10,18,20H,2-3,11-17H2,1H3.
What are the key properties of ethyl 1-[2-[8-fluoro-5-(4-fluorophenyl)-2,3-dihydro-1-benzazepin-1-yl]ethyl]piperidine-4-carboxylate?
ethyl 1-[2-[8-fluoro-5-(4-fluorophenyl)-2,3-dihydro-1-benzazepin-1-yl]ethyl]piperidine-4-carboxylate has a molecular weight of 440.53 g/mol, XLogP of 4.88, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-[8-fluoro-5-(4-fluorophenyl)-2,3-dihydro-1-benzazepin-1-yl]ethyl]piperidine-4-carboxylate is sourced from PubChem (CID 139936294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).