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

C23H22F3NO2S — CID 59212182

IUPAC7-methoxy-3-[[5-[4-(trifluoromethoxy)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepine
SMILESCOc1ccc2c(c1)CCN(Cc1ccc(-c3ccc(OC(F)(F)F)cc3)s1)CC2
InChIInChI=1S/C23H22F3NO2S/c1-28-20-7-2-16-10-12-27(13-11-18(16)14-20)15-21-8-9-22(30-21)17-3-5-19(6-4-17)29-23(24,25)26/h2-9,14H,10-13,15H2,1H3
InChIKeyQMKPBRJRAHMLSI-UHFFFAOYSA-N
MW433.50 g/mol
LogP5.92
Rot. Bonds5

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

7-methoxy-3-[[5-[4-(trifluoromethoxy)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepine (PubChem CID 59212182) has the molecular formula C23H22F3NO2S and a molecular weight of 433.50 g/mol. Its IUPAC name is 7-methoxy-3-[[5-[4-(trifluoromethoxy)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepine.

Molecular Properties

Compound Name7-methoxy-3-[[5-[4-(trifluoromethoxy)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepine
PubChem CID59212182
Molecular FormulaC23H22F3NO2S
Molecular Weight433.50 g/mol
Exact Mass433.13
IUPAC Name7-methoxy-3-[[5-[4-(trifluoromethoxy)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepine
SMILESCOc1ccc2c(c1)CCN(Cc1ccc(-c3ccc(OC(F)(F)F)cc3)s1)CC2
InChIInChI=1S/C23H22F3NO2S/c1-28-20-7-2-16-10-12-27(13-11-18(16)14-20)15-21-8-9-22(30-21)17-3-5-19(6-4-17)29-23(24,25)26/h2-9,14H,10-13,15H2,1H3
InChIKeyQMKPBRJRAHMLSI-UHFFFAOYSA-N
XLogP5.92
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.50
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-methoxy-3-[[5-[4-(trifluoromethoxy)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepine?
The IUPAC name of 7-methoxy-3-[[5-[4-(trifluoromethoxy)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepine (CID 59212182) is 7-methoxy-3-[[5-[4-(trifluoromethoxy)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepine.
What is the SMILES notation for 7-methoxy-3-[[5-[4-(trifluoromethoxy)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepine?
The canonical SMILES for 7-methoxy-3-[[5-[4-(trifluoromethoxy)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepine is COc1ccc2c(c1)CCN(Cc1ccc(-c3ccc(OC(F)(F)F)cc3)s1)CC2.
What is the InChIKey of 7-methoxy-3-[[5-[4-(trifluoromethoxy)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepine?
The InChIKey is QMKPBRJRAHMLSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3NO2S/c1-28-20-7-2-16-10-12-27(13-11-18(16)14-20)15-21-8-9-22(30-21)17-3-5-19(6-4-17)29-23(24,25)26/h2-9,14H,10-13,15H2,1H3.
What are the key properties of 7-methoxy-3-[[5-[4-(trifluoromethoxy)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepine?
7-methoxy-3-[[5-[4-(trifluoromethoxy)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepine has a molecular weight of 433.50 g/mol, XLogP of 5.92, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-3-[[5-[4-(trifluoromethoxy)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepine is sourced from PubChem (CID 59212182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).