[(3R,4S)-4-(4-methoxyphenyl)-1-[2-(methylamino)ethyl]-2-oxo-7-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-3-yl] acetate

C23H25F3N2O4 — CID 15137507

IUPAC[(3R,4S)-4-(4-methoxyphenyl)-1-[2-(methylamino)ethyl]-2-oxo-7-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-3-yl] acetate
SMILESCNCCN1C(=O)[C@H](OC(C)=O)[C@H](c2ccc(OC)cc2)Cc2cc(C(F)(F)F)ccc21
InChIInChI=1S/C23H25F3N2O4/c1-14(29)32-21-19(15-4-7-18(31-3)8-5-15)13-16-12-17(23(24,25)26)6-9-20(16)28(22(21)30)11-10-27-2/h4-9,12,19,21,27H,10-11,13H2,1-3H3/t19-,21+/m0/s1
InChIKeyMFPBOAKXFBKYLA-PZJWPPBQSA-N
MW450.46 g/mol
LogP3.54
Rot. Bonds6

About [(3R,4S)-4-(4-methoxyphenyl)-1-[2-(methylamino)ethyl]-2-oxo-7-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-3-yl] acetate

[(3R,4S)-4-(4-methoxyphenyl)-1-[2-(methylamino)ethyl]-2-oxo-7-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-3-yl] acetate (PubChem CID 15137507) 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-7-(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-7-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-3-yl] acetate
PubChem CID15137507
Molecular FormulaC23H25F3N2O4
Molecular Weight450.46 g/mol
Exact Mass450.18
IUPAC Name[(3R,4S)-4-(4-methoxyphenyl)-1-[2-(methylamino)ethyl]-2-oxo-7-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-3-yl] acetate
SMILESCNCCN1C(=O)[C@H](OC(C)=O)[C@H](c2ccc(OC)cc2)Cc2cc(C(F)(F)F)ccc21
InChIInChI=1S/C23H25F3N2O4/c1-14(29)32-21-19(15-4-7-18(31-3)8-5-15)13-16-12-17(23(24,25)26)6-9-20(16)28(22(21)30)11-10-27-2/h4-9,12,19,21,27H,10-11,13H2,1-3H3/t19-,21+/m0/s1
InChIKeyMFPBOAKXFBKYLA-PZJWPPBQSA-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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Related Compounds

SQ-31765 free base
CID 130534
(3R)-3alpha-Acetyloxy-4,5-dihydro-4alpha-(4-methoxyphenyl)-1-[2beta-pyrrolidinylmethyl]-6-trifluoromethyl-1H-1-benzazepin-2(3H)-one
CID 9869575
3-(Acetyloxy)-1-(2-(dimethylamino)ethyl)-1,3,4,5-tetrahydro-4-(4-methoxyphenyl)-6-(trifluromethyl)-2H-1-benzazepine-2-one
CID 10367173
(3R,4S)-3-hydroxy-4-(4-methoxyphenyl)-1-[2-(methylamino)ethyl]-6-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-2-one
CID 14156240
Acetic acid 7-chloro-1-(2-dimethylamino-ethyl)-4-(4-methoxy-phenyl)-2-oxo-2,3,4,5-tetrahydro-1H-benzo[b]azepin-3-yl ester
CID 14156256
[(3R,4S)-7-(difluoromethoxy)-1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl] acetate
CID 14156275
[(3R,4S)-1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-7-methylsulfanyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl] acetate
CID 14156293
Acetic acid 4-(4-methoxy-phenyl)-1-(2-methylamino-ethyl)-2-oxo-6-trifluoromethyl-2,3,4,5-tetrahydro-1H-benzo[b]azepin-3-yl ester
CID 14156318
Acetic acid 1-(2-dimethylamino-ethyl)-4-(4-methoxy-phenyl)-7-methylcarbamoyloxy-2-oxo-2,3,4,5-tetrahydro-1H-benzo[b]azepin-3-yl ester
CID 14156335
(3R,4R)-1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-3-(2-oxopropyl)-7-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-2-one
CID 14257331
[(3R,4S)-1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-2-oxo-7-phenylmethoxy-4,5-dihydro-3H-1-benzazepin-3-yl] acetate
CID 15106813
1-(2-Dimethylamino-ethyl)-3-hydroxy-4-(4-methoxy-phenyl)-6-trifluoromethyl-1,3,4,5-tetrahydro-benzo[b]azepin-2-one
CID 15137496

Frequently Asked Questions

What is the IUPAC name of [(3R,4S)-4-(4-methoxyphenyl)-1-[2-(methylamino)ethyl]-2-oxo-7-(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-7-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-3-yl] acetate (CID 15137507) is [(3R,4S)-4-(4-methoxyphenyl)-1-[2-(methylamino)ethyl]-2-oxo-7-(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-7-(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-7-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-3-yl] acetate is CNCCN1C(=O)[C@H](OC(C)=O)[C@H](c2ccc(OC)cc2)Cc2cc(C(F)(F)F)ccc21.
What is the InChIKey of [(3R,4S)-4-(4-methoxyphenyl)-1-[2-(methylamino)ethyl]-2-oxo-7-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-3-yl] acetate?
The InChIKey is MFPBOAKXFBKYLA-PZJWPPBQSA-N. The full InChI is InChI=1S/C23H25F3N2O4/c1-14(29)32-21-19(15-4-7-18(31-3)8-5-15)13-16-12-17(23(24,25)26)6-9-20(16)28(22(21)30)11-10-27-2/h4-9,12,19,21,27H,10-11,13H2,1-3H3/t19-,21+/m0/s1.
What are the key properties of [(3R,4S)-4-(4-methoxyphenyl)-1-[2-(methylamino)ethyl]-2-oxo-7-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-3-yl] acetate?
[(3R,4S)-4-(4-methoxyphenyl)-1-[2-(methylamino)ethyl]-2-oxo-7-(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-7-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-3-yl] acetate is sourced from PubChem (CID 15137507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).