7-methoxy-3-[1-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]propyl]-1,2,4,5-tetrahydro-3-benzazepine

C25H26F3NOS — CID 59212109

IUPAC7-methoxy-3-[1-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]propyl]-1,2,4,5-tetrahydro-3-benzazepine
SMILESCCC(c1ccc(-c2ccc(C(F)(F)F)cc2)s1)N1CCc2ccc(OC)cc2CC1
InChIInChI=1S/C25H26F3NOS/c1-3-22(29-14-12-17-6-9-21(30-2)16-19(17)13-15-29)24-11-10-23(31-24)18-4-7-20(8-5-18)25(26,27)28/h4-11,16,22H,3,12-15H2,1-2H3
InChIKeyGDZKJDBRXGQVLF-UHFFFAOYSA-N
MW445.55 g/mol
LogP6.99
Rot. Bonds5

About 7-methoxy-3-[1-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]propyl]-1,2,4,5-tetrahydro-3-benzazepine

7-methoxy-3-[1-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]propyl]-1,2,4,5-tetrahydro-3-benzazepine (PubChem CID 59212109) has the molecular formula C25H26F3NOS and a molecular weight of 445.55 g/mol. Its IUPAC name is 7-methoxy-3-[1-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]propyl]-1,2,4,5-tetrahydro-3-benzazepine.

Molecular Properties

Compound Name7-methoxy-3-[1-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]propyl]-1,2,4,5-tetrahydro-3-benzazepine
PubChem CID59212109
Molecular FormulaC25H26F3NOS
Molecular Weight445.55 g/mol
Exact Mass445.17
IUPAC Name7-methoxy-3-[1-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]propyl]-1,2,4,5-tetrahydro-3-benzazepine
SMILESCCC(c1ccc(-c2ccc(C(F)(F)F)cc2)s1)N1CCc2ccc(OC)cc2CC1
InChIInChI=1S/C25H26F3NOS/c1-3-22(29-14-12-17-6-9-21(30-2)16-19(17)13-15-29)24-11-10-23(31-24)18-4-7-20(8-5-18)25(26,27)28/h4-11,16,22H,3,12-15H2,1-2H3
InChIKeyGDZKJDBRXGQVLF-UHFFFAOYSA-N
XLogP6.99
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.55
LogP ≤ 56.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 7-methoxy-3-[1-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]propyl]-1,2,4,5-tetrahydro-3-benzazepine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-methoxy-3-[1-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]propyl]-1,2,4,5-tetrahydro-3-benzazepine?
The IUPAC name of 7-methoxy-3-[1-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]propyl]-1,2,4,5-tetrahydro-3-benzazepine (CID 59212109) is 7-methoxy-3-[1-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]propyl]-1,2,4,5-tetrahydro-3-benzazepine.
What is the SMILES notation for 7-methoxy-3-[1-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]propyl]-1,2,4,5-tetrahydro-3-benzazepine?
The canonical SMILES for 7-methoxy-3-[1-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]propyl]-1,2,4,5-tetrahydro-3-benzazepine is CCC(c1ccc(-c2ccc(C(F)(F)F)cc2)s1)N1CCc2ccc(OC)cc2CC1.
What is the InChIKey of 7-methoxy-3-[1-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]propyl]-1,2,4,5-tetrahydro-3-benzazepine?
The InChIKey is GDZKJDBRXGQVLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F3NOS/c1-3-22(29-14-12-17-6-9-21(30-2)16-19(17)13-15-29)24-11-10-23(31-24)18-4-7-20(8-5-18)25(26,27)28/h4-11,16,22H,3,12-15H2,1-2H3.
What are the key properties of 7-methoxy-3-[1-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]propyl]-1,2,4,5-tetrahydro-3-benzazepine?
7-methoxy-3-[1-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]propyl]-1,2,4,5-tetrahydro-3-benzazepine has a molecular weight of 445.55 g/mol, XLogP of 6.99, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-3-[1-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]propyl]-1,2,4,5-tetrahydro-3-benzazepine is sourced from PubChem (CID 59212109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).