2-[1-[2-[8-fluoro-5-(4-fluorophenyl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]ethyl]piperidin-4-yl]ethanol

C25H32F2N2O — CID 139936457

IUPAC2-[1-[2-[8-fluoro-5-(4-fluorophenyl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]ethyl]piperidin-4-yl]ethanol
SMILESOCCC1CCN(CCN2CCCC(c3ccc(F)cc3)c3ccc(F)cc32)CC1
InChIInChI=1S/C25H32F2N2O/c26-21-5-3-20(4-6-21)23-2-1-12-29(25-18-22(27)7-8-24(23)25)16-15-28-13-9-19(10-14-28)11-17-30/h3-8,18-19,23,30H,1-2,9-17H2
InChIKeyQAGKGRZAECFWFH-UHFFFAOYSA-N
MW414.54 g/mol
LogP4.79
Rot. Bonds6

About 2-[1-[2-[8-fluoro-5-(4-fluorophenyl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]ethyl]piperidin-4-yl]ethanol

2-[1-[2-[8-fluoro-5-(4-fluorophenyl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]ethyl]piperidin-4-yl]ethanol (PubChem CID 139936457) has the molecular formula C25H32F2N2O and a molecular weight of 414.54 g/mol. Its IUPAC name is 2-[1-[2-[8-fluoro-5-(4-fluorophenyl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]ethyl]piperidin-4-yl]ethanol.

Molecular Properties

Compound Name2-[1-[2-[8-fluoro-5-(4-fluorophenyl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]ethyl]piperidin-4-yl]ethanol
PubChem CID139936457
Molecular FormulaC25H32F2N2O
Molecular Weight414.54 g/mol
Exact Mass414.25
IUPAC Name2-[1-[2-[8-fluoro-5-(4-fluorophenyl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]ethyl]piperidin-4-yl]ethanol
SMILESOCCC1CCN(CCN2CCCC(c3ccc(F)cc3)c3ccc(F)cc32)CC1
InChIInChI=1S/C25H32F2N2O/c26-21-5-3-20(4-6-21)23-2-1-12-29(25-18-22(27)7-8-24(23)25)16-15-28-13-9-19(10-14-28)11-17-30/h3-8,18-19,23,30H,1-2,9-17H2
InChIKeyQAGKGRZAECFWFH-UHFFFAOYSA-N
XLogP4.79
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.54
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-[8-fluoro-5-(4-fluorophenyl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]ethyl]piperidin-4-yl]ethanol?
The IUPAC name of 2-[1-[2-[8-fluoro-5-(4-fluorophenyl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]ethyl]piperidin-4-yl]ethanol (CID 139936457) is 2-[1-[2-[8-fluoro-5-(4-fluorophenyl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]ethyl]piperidin-4-yl]ethanol.
What is the SMILES notation for 2-[1-[2-[8-fluoro-5-(4-fluorophenyl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]ethyl]piperidin-4-yl]ethanol?
The canonical SMILES for 2-[1-[2-[8-fluoro-5-(4-fluorophenyl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]ethyl]piperidin-4-yl]ethanol is OCCC1CCN(CCN2CCCC(c3ccc(F)cc3)c3ccc(F)cc32)CC1.
What is the InChIKey of 2-[1-[2-[8-fluoro-5-(4-fluorophenyl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]ethyl]piperidin-4-yl]ethanol?
The InChIKey is QAGKGRZAECFWFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32F2N2O/c26-21-5-3-20(4-6-21)23-2-1-12-29(25-18-22(27)7-8-24(23)25)16-15-28-13-9-19(10-14-28)11-17-30/h3-8,18-19,23,30H,1-2,9-17H2.
What are the key properties of 2-[1-[2-[8-fluoro-5-(4-fluorophenyl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]ethyl]piperidin-4-yl]ethanol?
2-[1-[2-[8-fluoro-5-(4-fluorophenyl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]ethyl]piperidin-4-yl]ethanol has a molecular weight of 414.54 g/mol, XLogP of 4.79, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-[8-fluoro-5-(4-fluorophenyl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]ethyl]piperidin-4-yl]ethanol is sourced from PubChem (CID 139936457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).