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

C24H24F3NOS — CID 59212228

IUPAC7-methoxy-3-[2-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]ethyl]-1,2,4,5-tetrahydro-3-benzazepine
SMILESCOc1ccc2c(c1)CCN(CCc1ccc(-c3ccc(C(F)(F)F)cc3)s1)CC2
InChIInChI=1S/C24H24F3NOS/c1-29-21-7-4-17-10-13-28(14-11-19(17)16-21)15-12-22-8-9-23(30-22)18-2-5-20(6-3-18)24(25,26)27/h2-9,16H,10-15H2,1H3
InChIKeyYQRVVDOIIJUKGF-UHFFFAOYSA-N
MW431.52 g/mol
LogP6.09
Rot. Bonds5

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

7-methoxy-3-[2-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]ethyl]-1,2,4,5-tetrahydro-3-benzazepine (PubChem CID 59212228) has the molecular formula C24H24F3NOS and a molecular weight of 431.52 g/mol. Its IUPAC name is 7-methoxy-3-[2-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]ethyl]-1,2,4,5-tetrahydro-3-benzazepine.

Molecular Properties

Compound Name7-methoxy-3-[2-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]ethyl]-1,2,4,5-tetrahydro-3-benzazepine
PubChem CID59212228
Molecular FormulaC24H24F3NOS
Molecular Weight431.52 g/mol
Exact Mass431.15
IUPAC Name7-methoxy-3-[2-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]ethyl]-1,2,4,5-tetrahydro-3-benzazepine
SMILESCOc1ccc2c(c1)CCN(CCc1ccc(-c3ccc(C(F)(F)F)cc3)s1)CC2
InChIInChI=1S/C24H24F3NOS/c1-29-21-7-4-17-10-13-28(14-11-19(17)16-21)15-12-22-8-9-23(30-22)18-2-5-20(6-3-18)24(25,26)27/h2-9,16H,10-15H2,1H3
InChIKeyYQRVVDOIIJUKGF-UHFFFAOYSA-N
XLogP6.09
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.52
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 7-methoxy-3-[2-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]ethyl]-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-[2-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]ethyl]-1,2,4,5-tetrahydro-3-benzazepine?
The IUPAC name of 7-methoxy-3-[2-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]ethyl]-1,2,4,5-tetrahydro-3-benzazepine (CID 59212228) is 7-methoxy-3-[2-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]ethyl]-1,2,4,5-tetrahydro-3-benzazepine.
What is the SMILES notation for 7-methoxy-3-[2-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]ethyl]-1,2,4,5-tetrahydro-3-benzazepine?
The canonical SMILES for 7-methoxy-3-[2-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]ethyl]-1,2,4,5-tetrahydro-3-benzazepine is COc1ccc2c(c1)CCN(CCc1ccc(-c3ccc(C(F)(F)F)cc3)s1)CC2.
What is the InChIKey of 7-methoxy-3-[2-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]ethyl]-1,2,4,5-tetrahydro-3-benzazepine?
The InChIKey is YQRVVDOIIJUKGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F3NOS/c1-29-21-7-4-17-10-13-28(14-11-19(17)16-21)15-12-22-8-9-23(30-22)18-2-5-20(6-3-18)24(25,26)27/h2-9,16H,10-15H2,1H3.
What are the key properties of 7-methoxy-3-[2-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]ethyl]-1,2,4,5-tetrahydro-3-benzazepine?
7-methoxy-3-[2-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]ethyl]-1,2,4,5-tetrahydro-3-benzazepine has a molecular weight of 431.52 g/mol, XLogP of 6.09, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-3-[2-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]ethyl]-1,2,4,5-tetrahydro-3-benzazepine is sourced from PubChem (CID 59212228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).