7-(2-fluoro-4-methylphenoxy)-3-pentan-3-yl-1,2,4,5-tetrahydro-3-benzazepine

C22H28FNO — CID 143156592

IUPAC7-(2-fluoro-4-methylphenoxy)-3-pentan-3-yl-1,2,4,5-tetrahydro-3-benzazepine
SMILESCCC(CC)N1CCc2ccc(Oc3ccc(C)cc3F)cc2CC1
InChIInChI=1S/C22H28FNO/c1-4-19(5-2)24-12-10-17-7-8-20(15-18(17)11-13-24)25-22-9-6-16(3)14-21(22)23/h6-9,14-15,19H,4-5,10-13H2,1-3H3
InChIKeyXVKGUAJSBFICRB-UHFFFAOYSA-N
MW341.47 g/mol
LogP5.52
Rot. Bonds5

About 7-(2-fluoro-4-methylphenoxy)-3-pentan-3-yl-1,2,4,5-tetrahydro-3-benzazepine

7-(2-fluoro-4-methylphenoxy)-3-pentan-3-yl-1,2,4,5-tetrahydro-3-benzazepine (PubChem CID 143156592) has the molecular formula C22H28FNO and a molecular weight of 341.47 g/mol. Its IUPAC name is 7-(2-fluoro-4-methylphenoxy)-3-pentan-3-yl-1,2,4,5-tetrahydro-3-benzazepine.

Molecular Properties

Compound Name7-(2-fluoro-4-methylphenoxy)-3-pentan-3-yl-1,2,4,5-tetrahydro-3-benzazepine
PubChem CID143156592
Molecular FormulaC22H28FNO
Molecular Weight341.47 g/mol
Exact Mass341.22
IUPAC Name7-(2-fluoro-4-methylphenoxy)-3-pentan-3-yl-1,2,4,5-tetrahydro-3-benzazepine
SMILESCCC(CC)N1CCc2ccc(Oc3ccc(C)cc3F)cc2CC1
InChIInChI=1S/C22H28FNO/c1-4-19(5-2)24-12-10-17-7-8-20(15-18(17)11-13-24)25-22-9-6-16(3)14-21(22)23/h6-9,14-15,19H,4-5,10-13H2,1-3H3
InChIKeyXVKGUAJSBFICRB-UHFFFAOYSA-N
XLogP5.52
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.47
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-(2-fluoro-4-methylphenoxy)-3-pentan-3-yl-1,2,4,5-tetrahydro-3-benzazepine?
The IUPAC name of 7-(2-fluoro-4-methylphenoxy)-3-pentan-3-yl-1,2,4,5-tetrahydro-3-benzazepine (CID 143156592) is 7-(2-fluoro-4-methylphenoxy)-3-pentan-3-yl-1,2,4,5-tetrahydro-3-benzazepine.
What is the SMILES notation for 7-(2-fluoro-4-methylphenoxy)-3-pentan-3-yl-1,2,4,5-tetrahydro-3-benzazepine?
The canonical SMILES for 7-(2-fluoro-4-methylphenoxy)-3-pentan-3-yl-1,2,4,5-tetrahydro-3-benzazepine is CCC(CC)N1CCc2ccc(Oc3ccc(C)cc3F)cc2CC1.
What is the InChIKey of 7-(2-fluoro-4-methylphenoxy)-3-pentan-3-yl-1,2,4,5-tetrahydro-3-benzazepine?
The InChIKey is XVKGUAJSBFICRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28FNO/c1-4-19(5-2)24-12-10-17-7-8-20(15-18(17)11-13-24)25-22-9-6-16(3)14-21(22)23/h6-9,14-15,19H,4-5,10-13H2,1-3H3.
What are the key properties of 7-(2-fluoro-4-methylphenoxy)-3-pentan-3-yl-1,2,4,5-tetrahydro-3-benzazepine?
7-(2-fluoro-4-methylphenoxy)-3-pentan-3-yl-1,2,4,5-tetrahydro-3-benzazepine has a molecular weight of 341.47 g/mol, XLogP of 5.52, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-fluoro-4-methylphenoxy)-3-pentan-3-yl-1,2,4,5-tetrahydro-3-benzazepine is sourced from PubChem (CID 143156592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).