3-(2-fluoro-4-phenylbutyl)-8-methoxy-1,2,4,5-tetrahydro-3-benzazepin-5-ol

C21H26FNO2 — CID 155563878

IUPAC3-(2-fluoro-4-phenylbutyl)-8-methoxy-1,2,4,5-tetrahydro-3-benzazepin-5-ol
SMILESCOc1ccc2c(c1)CCN(CC(F)CCc1ccccc1)CC2O
InChIInChI=1S/C21H26FNO2/c1-25-19-9-10-20-17(13-19)11-12-23(15-21(20)24)14-18(22)8-7-16-5-3-2-4-6-16/h2-6,9-10,13,18,21,24H,7-8,11-12,14-15H2,1H3
InChIKeyPNYGMIYJAXICCW-UHFFFAOYSA-N
MW343.44 g/mol
LogP3.56
Rot. Bonds6

About 3-(2-fluoro-4-phenylbutyl)-8-methoxy-1,2,4,5-tetrahydro-3-benzazepin-5-ol

3-(2-fluoro-4-phenylbutyl)-8-methoxy-1,2,4,5-tetrahydro-3-benzazepin-5-ol (PubChem CID 155563878) has the molecular formula C21H26FNO2 and a molecular weight of 343.44 g/mol. Its IUPAC name is 3-(2-fluoro-4-phenylbutyl)-8-methoxy-1,2,4,5-tetrahydro-3-benzazepin-5-ol.

Molecular Properties

Compound Name3-(2-fluoro-4-phenylbutyl)-8-methoxy-1,2,4,5-tetrahydro-3-benzazepin-5-ol
PubChem CID155563878
Molecular FormulaC21H26FNO2
Molecular Weight343.44 g/mol
Exact Mass343.19
IUPAC Name3-(2-fluoro-4-phenylbutyl)-8-methoxy-1,2,4,5-tetrahydro-3-benzazepin-5-ol
SMILESCOc1ccc2c(c1)CCN(CC(F)CCc1ccccc1)CC2O
InChIInChI=1S/C21H26FNO2/c1-25-19-9-10-20-17(13-19)11-12-23(15-21(20)24)14-18(22)8-7-16-5-3-2-4-6-16/h2-6,9-10,13,18,21,24H,7-8,11-12,14-15H2,1H3
InChIKeyPNYGMIYJAXICCW-UHFFFAOYSA-N
XLogP3.56
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.44
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(2-fluoro-4-phenylbutyl)-8-methoxy-1,2,4,5-tetrahydro-3-benzazepin-5-ol?
The IUPAC name of 3-(2-fluoro-4-phenylbutyl)-8-methoxy-1,2,4,5-tetrahydro-3-benzazepin-5-ol (CID 155563878) is 3-(2-fluoro-4-phenylbutyl)-8-methoxy-1,2,4,5-tetrahydro-3-benzazepin-5-ol.
What is the SMILES notation for 3-(2-fluoro-4-phenylbutyl)-8-methoxy-1,2,4,5-tetrahydro-3-benzazepin-5-ol?
The canonical SMILES for 3-(2-fluoro-4-phenylbutyl)-8-methoxy-1,2,4,5-tetrahydro-3-benzazepin-5-ol is COc1ccc2c(c1)CCN(CC(F)CCc1ccccc1)CC2O.
What is the InChIKey of 3-(2-fluoro-4-phenylbutyl)-8-methoxy-1,2,4,5-tetrahydro-3-benzazepin-5-ol?
The InChIKey is PNYGMIYJAXICCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FNO2/c1-25-19-9-10-20-17(13-19)11-12-23(15-21(20)24)14-18(22)8-7-16-5-3-2-4-6-16/h2-6,9-10,13,18,21,24H,7-8,11-12,14-15H2,1H3.
What are the key properties of 3-(2-fluoro-4-phenylbutyl)-8-methoxy-1,2,4,5-tetrahydro-3-benzazepin-5-ol?
3-(2-fluoro-4-phenylbutyl)-8-methoxy-1,2,4,5-tetrahydro-3-benzazepin-5-ol has a molecular weight of 343.44 g/mol, XLogP of 3.56, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluoro-4-phenylbutyl)-8-methoxy-1,2,4,5-tetrahydro-3-benzazepin-5-ol is sourced from PubChem (CID 155563878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).