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

C24H24F3NOS — CID 59212095

IUPAC7-methoxy-5-methyl-3-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepine
SMILESCOc1ccc2c(c1)C(C)CN(Cc1ccc(-c3ccc(C(F)(F)F)cc3)s1)CC2
InChIInChI=1S/C24H24F3NOS/c1-16-14-28(12-11-17-5-8-20(29-2)13-22(16)17)15-21-9-10-23(30-21)18-3-6-19(7-4-18)24(25,26)27/h3-10,13,16H,11-12,14-15H2,1-2H3
InChIKeyIKNSDRJAGWYOQK-UHFFFAOYSA-N
MW431.52 g/mol
LogP6.60
Rot. Bonds4

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

7-methoxy-5-methyl-3-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepine (PubChem CID 59212095) has the molecular formula C24H24F3NOS and a molecular weight of 431.52 g/mol. Its IUPAC name is 7-methoxy-5-methyl-3-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepine.

Molecular Properties

Compound Name7-methoxy-5-methyl-3-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepine
PubChem CID59212095
Molecular FormulaC24H24F3NOS
Molecular Weight431.52 g/mol
Exact Mass431.15
IUPAC Name7-methoxy-5-methyl-3-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepine
SMILESCOc1ccc2c(c1)C(C)CN(Cc1ccc(-c3ccc(C(F)(F)F)cc3)s1)CC2
InChIInChI=1S/C24H24F3NOS/c1-16-14-28(12-11-17-5-8-20(29-2)13-22(16)17)15-21-9-10-23(30-21)18-3-6-19(7-4-18)24(25,26)27/h3-10,13,16H,11-12,14-15H2,1-2H3
InChIKeyIKNSDRJAGWYOQK-UHFFFAOYSA-N
XLogP6.60
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.52
LogP ≤ 56.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-methoxy-5-methyl-3-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepine?
The IUPAC name of 7-methoxy-5-methyl-3-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepine (CID 59212095) is 7-methoxy-5-methyl-3-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepine.
What is the SMILES notation for 7-methoxy-5-methyl-3-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepine?
The canonical SMILES for 7-methoxy-5-methyl-3-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepine is COc1ccc2c(c1)C(C)CN(Cc1ccc(-c3ccc(C(F)(F)F)cc3)s1)CC2.
What is the InChIKey of 7-methoxy-5-methyl-3-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepine?
The InChIKey is IKNSDRJAGWYOQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F3NOS/c1-16-14-28(12-11-17-5-8-20(29-2)13-22(16)17)15-21-9-10-23(30-21)18-3-6-19(7-4-18)24(25,26)27/h3-10,13,16H,11-12,14-15H2,1-2H3.
What are the key properties of 7-methoxy-5-methyl-3-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepine?
7-methoxy-5-methyl-3-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepine has a molecular weight of 431.52 g/mol, XLogP of 6.60, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-5-methyl-3-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepine is sourced from PubChem (CID 59212095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).