7-(2-fluoroethoxy)-3-(3-fluoro-4-phenylbutyl)-1,2,4,5-tetrahydro-3-benzazepine

C22H27F2NO — CID 155531438

IUPAC7-(2-fluoroethoxy)-3-(3-fluoro-4-phenylbutyl)-1,2,4,5-tetrahydro-3-benzazepine
SMILESFCCOc1ccc2c(c1)CCN(CCC(F)Cc1ccccc1)CC2
InChIInChI=1S/C22H27F2NO/c23-11-15-26-22-7-6-19-8-12-25(13-9-20(19)17-22)14-10-21(24)16-18-4-2-1-3-5-18/h1-7,17,21H,8-16H2
InChIKeyPJGARBUOELYXKL-UHFFFAOYSA-N
MW359.46 g/mol
LogP4.41
Rot. Bonds8

About 7-(2-fluoroethoxy)-3-(3-fluoro-4-phenylbutyl)-1,2,4,5-tetrahydro-3-benzazepine

7-(2-fluoroethoxy)-3-(3-fluoro-4-phenylbutyl)-1,2,4,5-tetrahydro-3-benzazepine (PubChem CID 155531438) has the molecular formula C22H27F2NO and a molecular weight of 359.46 g/mol. Its IUPAC name is 7-(2-fluoroethoxy)-3-(3-fluoro-4-phenylbutyl)-1,2,4,5-tetrahydro-3-benzazepine.

Molecular Properties

Compound Name7-(2-fluoroethoxy)-3-(3-fluoro-4-phenylbutyl)-1,2,4,5-tetrahydro-3-benzazepine
PubChem CID155531438
Molecular FormulaC22H27F2NO
Molecular Weight359.46 g/mol
Exact Mass359.21
IUPAC Name7-(2-fluoroethoxy)-3-(3-fluoro-4-phenylbutyl)-1,2,4,5-tetrahydro-3-benzazepine
SMILESFCCOc1ccc2c(c1)CCN(CCC(F)Cc1ccccc1)CC2
InChIInChI=1S/C22H27F2NO/c23-11-15-26-22-7-6-19-8-12-25(13-9-20(19)17-22)14-10-21(24)16-18-4-2-1-3-5-18/h1-7,17,21H,8-16H2
InChIKeyPJGARBUOELYXKL-UHFFFAOYSA-N
XLogP4.41
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.46
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-(2-fluoroethoxy)-3-(3-fluoro-4-phenylbutyl)-1,2,4,5-tetrahydro-3-benzazepine?
The IUPAC name of 7-(2-fluoroethoxy)-3-(3-fluoro-4-phenylbutyl)-1,2,4,5-tetrahydro-3-benzazepine (CID 155531438) is 7-(2-fluoroethoxy)-3-(3-fluoro-4-phenylbutyl)-1,2,4,5-tetrahydro-3-benzazepine.
What is the SMILES notation for 7-(2-fluoroethoxy)-3-(3-fluoro-4-phenylbutyl)-1,2,4,5-tetrahydro-3-benzazepine?
The canonical SMILES for 7-(2-fluoroethoxy)-3-(3-fluoro-4-phenylbutyl)-1,2,4,5-tetrahydro-3-benzazepine is FCCOc1ccc2c(c1)CCN(CCC(F)Cc1ccccc1)CC2.
What is the InChIKey of 7-(2-fluoroethoxy)-3-(3-fluoro-4-phenylbutyl)-1,2,4,5-tetrahydro-3-benzazepine?
The InChIKey is PJGARBUOELYXKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F2NO/c23-11-15-26-22-7-6-19-8-12-25(13-9-20(19)17-22)14-10-21(24)16-18-4-2-1-3-5-18/h1-7,17,21H,8-16H2.
What are the key properties of 7-(2-fluoroethoxy)-3-(3-fluoro-4-phenylbutyl)-1,2,4,5-tetrahydro-3-benzazepine?
7-(2-fluoroethoxy)-3-(3-fluoro-4-phenylbutyl)-1,2,4,5-tetrahydro-3-benzazepine has a molecular weight of 359.46 g/mol, XLogP of 4.41, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-fluoroethoxy)-3-(3-fluoro-4-phenylbutyl)-1,2,4,5-tetrahydro-3-benzazepine is sourced from PubChem (CID 155531438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).