2-[[3-[[4-[4-(fluoromethyl)phenyl]-3-methylthiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]-2-methylpropanoic acid

C27H30FNO3S — CID 70889083

IUPAC2-[[3-[[4-[4-(fluoromethyl)phenyl]-3-methylthiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]-2-methylpropanoic acid
SMILESCc1c(-c2ccc(CF)cc2)csc1CN1CCc2ccc(OC(C)(C)C(=O)O)cc2CC1
InChIInChI=1S/C27H30FNO3S/c1-18-24(21-6-4-19(15-28)5-7-21)17-33-25(18)16-29-12-10-20-8-9-23(14-22(20)11-13-29)32-27(2,3)26(30)31/h4-9,14,17H,10-13,15-16H2,1-3H3,(H,30,31)
InChIKeySVICTIRDNFRRPU-UHFFFAOYSA-N
MW467.61 g/mol
LogP6.04
Rot. Bonds7

About 2-[[3-[[4-[4-(fluoromethyl)phenyl]-3-methylthiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]-2-methylpropanoic acid

2-[[3-[[4-[4-(fluoromethyl)phenyl]-3-methylthiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]-2-methylpropanoic acid (PubChem CID 70889083) has the molecular formula C27H30FNO3S and a molecular weight of 467.61 g/mol. Its IUPAC name is 2-[[3-[[4-[4-(fluoromethyl)phenyl]-3-methylthiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[[3-[[4-[4-(fluoromethyl)phenyl]-3-methylthiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]-2-methylpropanoic acid
PubChem CID70889083
Molecular FormulaC27H30FNO3S
Molecular Weight467.61 g/mol
Exact Mass467.19
IUPAC Name2-[[3-[[4-[4-(fluoromethyl)phenyl]-3-methylthiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]-2-methylpropanoic acid
SMILESCc1c(-c2ccc(CF)cc2)csc1CN1CCc2ccc(OC(C)(C)C(=O)O)cc2CC1
InChIInChI=1S/C27H30FNO3S/c1-18-24(21-6-4-19(15-28)5-7-21)17-33-25(18)16-29-12-10-20-8-9-23(14-22(20)11-13-29)32-27(2,3)26(30)31/h4-9,14,17H,10-13,15-16H2,1-3H3,(H,30,31)
InChIKeySVICTIRDNFRRPU-UHFFFAOYSA-N
XLogP6.04
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.61
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(2-Naphthyloxy)-1-(3-thienylmethyl)piperidine-4-carboxylic acid
CID 70735674
2-[[3-[[5-[4-(Trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetic acid
CID 16752722
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-Methyl-2-[[3-[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]propanoic acid
CID 23585289
2-[[3-[[4-[4-(Trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetic acid
CID 23585290
2-[[5-Methyl-3-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetic acid
CID 23585340
2-[[3-[1-[5-[4-(Trifluoromethyl)phenyl]thiophen-2-yl]ethyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetic acid
CID 23585342
2-[[3-[1-[5-[4-(Trifluoromethyl)phenyl]thiophen-2-yl]propyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetic acid
CID 23585345
2-[[3-[[5-[4-(Trifluoromethoxy)phenyl]thiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]acetic acid
CID 23585394

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[[4-[4-(fluoromethyl)phenyl]-3-methylthiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]-2-methylpropanoic acid?
The IUPAC name of 2-[[3-[[4-[4-(fluoromethyl)phenyl]-3-methylthiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]-2-methylpropanoic acid (CID 70889083) is 2-[[3-[[4-[4-(fluoromethyl)phenyl]-3-methylthiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]-2-methylpropanoic acid.
What is the SMILES notation for 2-[[3-[[4-[4-(fluoromethyl)phenyl]-3-methylthiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]-2-methylpropanoic acid?
The canonical SMILES for 2-[[3-[[4-[4-(fluoromethyl)phenyl]-3-methylthiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]-2-methylpropanoic acid is Cc1c(-c2ccc(CF)cc2)csc1CN1CCc2ccc(OC(C)(C)C(=O)O)cc2CC1.
What is the InChIKey of 2-[[3-[[4-[4-(fluoromethyl)phenyl]-3-methylthiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]-2-methylpropanoic acid?
The InChIKey is SVICTIRDNFRRPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FNO3S/c1-18-24(21-6-4-19(15-28)5-7-21)17-33-25(18)16-29-12-10-20-8-9-23(14-22(20)11-13-29)32-27(2,3)26(30)31/h4-9,14,17H,10-13,15-16H2,1-3H3,(H,30,31).
What are the key properties of 2-[[3-[[4-[4-(fluoromethyl)phenyl]-3-methylthiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]-2-methylpropanoic acid?
2-[[3-[[4-[4-(fluoromethyl)phenyl]-3-methylthiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]-2-methylpropanoic acid has a molecular weight of 467.61 g/mol, XLogP of 6.04, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[[4-[4-(fluoromethyl)phenyl]-3-methylthiophen-2-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]-2-methylpropanoic acid is sourced from PubChem (CID 70889083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).