[(3R)-4-(4-methoxyphenyl)-1-[2-[methyl(2-phenylsulfanylethyl)amino]ethyl]-2-oxo-6-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-3-yl] acetate

C31H33F3N2O4S — CID 70054003

IUPAC[(3R)-4-(4-methoxyphenyl)-1-[2-[methyl(2-phenylsulfanylethyl)amino]ethyl]-2-oxo-6-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-3-yl] acetate
SMILESCOc1ccc(C2Cc3c(cccc3C(F)(F)F)N(CCN(C)CCSc3ccccc3)C(=O)[C@@H]2OC(C)=O)cc1
InChIInChI=1S/C31H33F3N2O4S/c1-21(37)40-29-25(22-12-14-23(39-3)15-13-22)20-26-27(31(32,33)34)10-7-11-28(26)36(30(29)38)17-16-35(2)18-19-41-24-8-5-4-6-9-24/h4-15,25,29H,16-20H2,1-3H3/t25?,29-/m1/s1
InChIKeyVHZXBYFOCXIIAH-SNSSHHSLSA-N
MW586.68 g/mol
LogP6.04
Rot. Bonds10

About [(3R)-4-(4-methoxyphenyl)-1-[2-[methyl(2-phenylsulfanylethyl)amino]ethyl]-2-oxo-6-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-3-yl] acetate

[(3R)-4-(4-methoxyphenyl)-1-[2-[methyl(2-phenylsulfanylethyl)amino]ethyl]-2-oxo-6-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-3-yl] acetate (PubChem CID 70054003) has the molecular formula C31H33F3N2O4S and a molecular weight of 586.68 g/mol. Its IUPAC name is [(3R)-4-(4-methoxyphenyl)-1-[2-[methyl(2-phenylsulfanylethyl)amino]ethyl]-2-oxo-6-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-3-yl] acetate.

Molecular Properties

Compound Name[(3R)-4-(4-methoxyphenyl)-1-[2-[methyl(2-phenylsulfanylethyl)amino]ethyl]-2-oxo-6-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-3-yl] acetate
PubChem CID70054003
Molecular FormulaC31H33F3N2O4S
Molecular Weight586.68 g/mol
Exact Mass586.21
IUPAC Name[(3R)-4-(4-methoxyphenyl)-1-[2-[methyl(2-phenylsulfanylethyl)amino]ethyl]-2-oxo-6-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-3-yl] acetate
SMILESCOc1ccc(C2Cc3c(cccc3C(F)(F)F)N(CCN(C)CCSc3ccccc3)C(=O)[C@@H]2OC(C)=O)cc1
InChIInChI=1S/C31H33F3N2O4S/c1-21(37)40-29-25(22-12-14-23(39-3)15-13-22)20-26-27(31(32,33)34)10-7-11-28(26)36(30(29)38)17-16-35(2)18-19-41-24-8-5-4-6-9-24/h4-15,25,29H,16-20H2,1-3H3/t25?,29-/m1/s1
InChIKeyVHZXBYFOCXIIAH-SNSSHHSLSA-N
XLogP6.04
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.68
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(3R)-4-(4-methoxyphenyl)-1-[2-[methyl(2-phenylsulfanylethyl)amino]ethyl]-2-oxo-6-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-3-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3R)-4-(4-methoxyphenyl)-1-[2-[methyl(2-phenylsulfanylethyl)amino]ethyl]-2-oxo-6-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-3-yl] acetate?
The IUPAC name of [(3R)-4-(4-methoxyphenyl)-1-[2-[methyl(2-phenylsulfanylethyl)amino]ethyl]-2-oxo-6-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-3-yl] acetate (CID 70054003) is [(3R)-4-(4-methoxyphenyl)-1-[2-[methyl(2-phenylsulfanylethyl)amino]ethyl]-2-oxo-6-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-3-yl] acetate.
What is the SMILES notation for [(3R)-4-(4-methoxyphenyl)-1-[2-[methyl(2-phenylsulfanylethyl)amino]ethyl]-2-oxo-6-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-3-yl] acetate?
The canonical SMILES for [(3R)-4-(4-methoxyphenyl)-1-[2-[methyl(2-phenylsulfanylethyl)amino]ethyl]-2-oxo-6-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-3-yl] acetate is COc1ccc(C2Cc3c(cccc3C(F)(F)F)N(CCN(C)CCSc3ccccc3)C(=O)[C@@H]2OC(C)=O)cc1.
What is the InChIKey of [(3R)-4-(4-methoxyphenyl)-1-[2-[methyl(2-phenylsulfanylethyl)amino]ethyl]-2-oxo-6-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-3-yl] acetate?
The InChIKey is VHZXBYFOCXIIAH-SNSSHHSLSA-N. The full InChI is InChI=1S/C31H33F3N2O4S/c1-21(37)40-29-25(22-12-14-23(39-3)15-13-22)20-26-27(31(32,33)34)10-7-11-28(26)36(30(29)38)17-16-35(2)18-19-41-24-8-5-4-6-9-24/h4-15,25,29H,16-20H2,1-3H3/t25?,29-/m1/s1.
What are the key properties of [(3R)-4-(4-methoxyphenyl)-1-[2-[methyl(2-phenylsulfanylethyl)amino]ethyl]-2-oxo-6-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-3-yl] acetate?
[(3R)-4-(4-methoxyphenyl)-1-[2-[methyl(2-phenylsulfanylethyl)amino]ethyl]-2-oxo-6-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-3-yl] acetate has a molecular weight of 586.68 g/mol, XLogP of 6.04, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-4-(4-methoxyphenyl)-1-[2-[methyl(2-phenylsulfanylethyl)amino]ethyl]-2-oxo-6-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-3-yl] acetate is sourced from PubChem (CID 70054003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).