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

C23H25F3N2O4 — CID 14156318

IUPAC[(3R,4S)-4-(4-methoxyphenyl)-1-[2-(methylamino)ethyl]-2-oxo-6-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-3-yl] acetate
SMILESCNCCN1C(=O)[C@H](OC(C)=O)[C@H](c2ccc(OC)cc2)Cc2c1cccc2C(F)(F)F
InChIInChI=1S/C23H25F3N2O4/c1-14(29)32-21-17(15-7-9-16(31-3)10-8-15)13-18-19(23(24,25)26)5-4-6-20(18)28(22(21)30)12-11-27-2/h4-10,17,21,27H,11-13H2,1-3H3/t17-,21+/m0/s1
InChIKeyVTEAXXWOUVPHFD-LAUBAEHRSA-N
MW450.46 g/mol
LogP3.54
Rot. Bonds6

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

[(3R,4S)-4-(4-methoxyphenyl)-1-[2-(methylamino)ethyl]-2-oxo-6-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-3-yl] acetate (PubChem CID 14156318) has the molecular formula C23H25F3N2O4 and a molecular weight of 450.46 g/mol. Its IUPAC name is [(3R,4S)-4-(4-methoxyphenyl)-1-[2-(methylamino)ethyl]-2-oxo-6-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-3-yl] acetate.

Molecular Properties

Compound Name[(3R,4S)-4-(4-methoxyphenyl)-1-[2-(methylamino)ethyl]-2-oxo-6-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-3-yl] acetate
PubChem CID14156318
Molecular FormulaC23H25F3N2O4
Molecular Weight450.46 g/mol
Exact Mass450.18
IUPAC Name[(3R,4S)-4-(4-methoxyphenyl)-1-[2-(methylamino)ethyl]-2-oxo-6-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-3-yl] acetate
SMILESCNCCN1C(=O)[C@H](OC(C)=O)[C@H](c2ccc(OC)cc2)Cc2c1cccc2C(F)(F)F
InChIInChI=1S/C23H25F3N2O4/c1-14(29)32-21-17(15-7-9-16(31-3)10-8-15)13-18-19(23(24,25)26)5-4-6-20(18)28(22(21)30)12-11-27-2/h4-10,17,21,27H,11-13H2,1-3H3/t17-,21+/m0/s1
InChIKeyVTEAXXWOUVPHFD-LAUBAEHRSA-N
XLogP3.54
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.46
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(3R,4S)-4-(4-methoxyphenyl)-1-[2-(methylamino)ethyl]-2-oxo-6-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-3-yl] acetate?
The IUPAC name of [(3R,4S)-4-(4-methoxyphenyl)-1-[2-(methylamino)ethyl]-2-oxo-6-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-3-yl] acetate (CID 14156318) is [(3R,4S)-4-(4-methoxyphenyl)-1-[2-(methylamino)ethyl]-2-oxo-6-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-3-yl] acetate.
What is the SMILES notation for [(3R,4S)-4-(4-methoxyphenyl)-1-[2-(methylamino)ethyl]-2-oxo-6-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-3-yl] acetate?
The canonical SMILES for [(3R,4S)-4-(4-methoxyphenyl)-1-[2-(methylamino)ethyl]-2-oxo-6-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-3-yl] acetate is CNCCN1C(=O)[C@H](OC(C)=O)[C@H](c2ccc(OC)cc2)Cc2c1cccc2C(F)(F)F.
What is the InChIKey of [(3R,4S)-4-(4-methoxyphenyl)-1-[2-(methylamino)ethyl]-2-oxo-6-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-3-yl] acetate?
The InChIKey is VTEAXXWOUVPHFD-LAUBAEHRSA-N. The full InChI is InChI=1S/C23H25F3N2O4/c1-14(29)32-21-17(15-7-9-16(31-3)10-8-15)13-18-19(23(24,25)26)5-4-6-20(18)28(22(21)30)12-11-27-2/h4-10,17,21,27H,11-13H2,1-3H3/t17-,21+/m0/s1.
What are the key properties of [(3R,4S)-4-(4-methoxyphenyl)-1-[2-(methylamino)ethyl]-2-oxo-6-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-3-yl] acetate?
[(3R,4S)-4-(4-methoxyphenyl)-1-[2-(methylamino)ethyl]-2-oxo-6-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-3-yl] acetate has a molecular weight of 450.46 g/mol, XLogP of 3.54, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S)-4-(4-methoxyphenyl)-1-[2-(methylamino)ethyl]-2-oxo-6-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-3-yl] acetate is sourced from PubChem (CID 14156318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).