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

C23H22F3NOS — CID 59212203

IUPAC7-methoxy-3-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepine
SMILESCOc1ccc2c(c1)CCN(Cc1ccc(-c3ccc(C(F)(F)F)cc3)s1)CC2
InChIInChI=1S/C23H22F3NOS/c1-28-20-7-4-16-10-12-27(13-11-18(16)14-20)15-21-8-9-22(29-21)17-2-5-19(6-3-17)23(24,25)26/h2-9,14H,10-13,15H2,1H3
InChIKeyGGINCLDRLNYUGN-UHFFFAOYSA-N
MW417.50 g/mol
LogP6.04
Rot. Bonds4

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

7-methoxy-3-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepine (PubChem CID 59212203) has the molecular formula C23H22F3NOS and a molecular weight of 417.50 g/mol. Its IUPAC name is 7-methoxy-3-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepine.

Molecular Properties

Compound Name7-methoxy-3-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepine
PubChem CID59212203
Molecular FormulaC23H22F3NOS
Molecular Weight417.50 g/mol
Exact Mass417.14
IUPAC Name7-methoxy-3-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepine
SMILESCOc1ccc2c(c1)CCN(Cc1ccc(-c3ccc(C(F)(F)F)cc3)s1)CC2
InChIInChI=1S/C23H22F3NOS/c1-28-20-7-4-16-10-12-27(13-11-18(16)14-20)15-21-8-9-22(29-21)17-2-5-19(6-3-17)23(24,25)26/h2-9,14H,10-13,15H2,1H3
InChIKeyGGINCLDRLNYUGN-UHFFFAOYSA-N
XLogP6.04
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.50
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

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Related Compounds

6-methoxy-2-(3-thiophen-2-ylpropyl)-3,4-dihydro-1H-isoquinoline
CID 15718691
6-methoxy-2-(4-thiophen-2-ylbutyl)-3,4-dihydro-1H-isoquinoline
CID 15718693
1-Benzyl-4-(3-methoxy-phenyl)-4-(4-thiophen-2-yl-phenyl)-piperidine
CID 22729934
7-[5-[(4-Fluorophenyl)methyl]thiophen-2-yl]sulfonyl-8-methoxy-3-methyl-1,2,4,5-tetrahydro-3-benzazepine
CID 11676662
2-[[3-[[5-[4-(Trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetic acid
CID 16752722
N-trifluoroacetyl-7-methoxy-1-methyl-8-(2-thienyl)-2,3,4,5-tetrahydro-1H-3-benzazepine
CID 22292774
1-[5-(4-fluorophenyl)-4-(4-methoxyphenyl)thiophen-2-yl]-N,N-dimethylmethanamine
CID 23372730
2-[[3-[[3-Methyl-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetic acid
CID 23585192
2-Methyl-2-[[3-[[3-methyl-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]propanoic acid
CID 23585236
2-[[3-[[3-Methyl-4-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetic acid
CID 23585237
2-Methyl-2-[[3-[[3-methyl-4-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]propanoic acid
CID 23585238
2-[[3-[[4-[4-(Trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetic acid
CID 23585290

Frequently Asked Questions

What is the IUPAC name of 7-methoxy-3-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepine?
The IUPAC name of 7-methoxy-3-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepine (CID 59212203) is 7-methoxy-3-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepine.
What is the SMILES notation for 7-methoxy-3-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepine?
The canonical SMILES for 7-methoxy-3-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepine is COc1ccc2c(c1)CCN(Cc1ccc(-c3ccc(C(F)(F)F)cc3)s1)CC2.
What is the InChIKey of 7-methoxy-3-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepine?
The InChIKey is GGINCLDRLNYUGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3NOS/c1-28-20-7-4-16-10-12-27(13-11-18(16)14-20)15-21-8-9-22(29-21)17-2-5-19(6-3-17)23(24,25)26/h2-9,14H,10-13,15H2,1H3.
What are the key properties of 7-methoxy-3-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepine?
7-methoxy-3-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepine has a molecular weight of 417.50 g/mol, XLogP of 6.04, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-3-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepine is sourced from PubChem (CID 59212203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).