(3R,4S)-1-[2-(dimethylamino)ethyl]-3-hydroxy-4-(4-methoxyphenyl)-6-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-2-one

C22H25F3N2O3 — CID 15137496

IUPAC(3R,4S)-1-[2-(dimethylamino)ethyl]-3-hydroxy-4-(4-methoxyphenyl)-6-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-2-one
SMILESCOc1ccc([C@@H]2Cc3c(cccc3C(F)(F)F)N(CCN(C)C)C(=O)[C@@H]2O)cc1
InChIInChI=1S/C22H25F3N2O3/c1-26(2)11-12-27-19-6-4-5-18(22(23,24)25)17(19)13-16(20(28)21(27)29)14-7-9-15(30-3)10-8-14/h4-10,16,20,28H,11-13H2,1-3H3/t16-,20+/m0/s1
InChIKeyDUYKAFHIVYOGCM-OXJNMPFZSA-N
MW422.45 g/mol
LogP3.31
Rot. Bonds5

About (3R,4S)-1-[2-(dimethylamino)ethyl]-3-hydroxy-4-(4-methoxyphenyl)-6-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-2-one

(3R,4S)-1-[2-(dimethylamino)ethyl]-3-hydroxy-4-(4-methoxyphenyl)-6-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-2-one (PubChem CID 15137496) has the molecular formula C22H25F3N2O3 and a molecular weight of 422.45 g/mol. Its IUPAC name is (3R,4S)-1-[2-(dimethylamino)ethyl]-3-hydroxy-4-(4-methoxyphenyl)-6-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-2-one.

Molecular Properties

Compound Name(3R,4S)-1-[2-(dimethylamino)ethyl]-3-hydroxy-4-(4-methoxyphenyl)-6-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-2-one
PubChem CID15137496
Molecular FormulaC22H25F3N2O3
Molecular Weight422.45 g/mol
Exact Mass422.18
IUPAC Name(3R,4S)-1-[2-(dimethylamino)ethyl]-3-hydroxy-4-(4-methoxyphenyl)-6-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-2-one
SMILESCOc1ccc([C@@H]2Cc3c(cccc3C(F)(F)F)N(CCN(C)C)C(=O)[C@@H]2O)cc1
InChIInChI=1S/C22H25F3N2O3/c1-26(2)11-12-27-19-6-4-5-18(22(23,24)25)17(19)13-16(20(28)21(27)29)14-7-9-15(30-3)10-8-14/h4-10,16,20,28H,11-13H2,1-3H3/t16-,20+/m0/s1
InChIKeyDUYKAFHIVYOGCM-OXJNMPFZSA-N
XLogP3.31
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.45
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(dimethylamino)ethyl]-3-hydroxy-4-(4-methoxyphenyl)-6-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-2-one
CID 23277158
1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-3-methyl-6-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-2-one
CID 15612142
(3R,4S)-1-[2-(dibenzylamino)ethyl]-3-hydroxy-4-(4-methoxyphenyl)-6-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-2-one
CID 22838426
[1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-2-oxo-6-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-3-yl] acetate
CID 10367173
(3S,4R)-1-[2-(dimethylamino)ethyl]-3-hydroxy-4-(4-methoxyphenyl)-6-nitro-4,5-dihydro-3H-1-benzazepin-2-one;hydrochloride
CID 131715565
(3R,4R)-1-[2-(dimethylamino)ethyl]-3-hydroxy-4-(4-methoxyphenyl)-4,5-dihydro-3H-1-benzazepin-2-one
CID 54314903
(3S,4S)-1-[2-(dimethylamino)ethyl]-3-methyl-4-(4-methylsulfanylphenyl)-6-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-2-one
CID 101000555
(3R,4S)-3-hydroxy-4-(4-hydroxyphenyl)-1-[2-(methylamino)ethyl]-6-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-2-one
CID 14156314
[(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
[(3S,4R)-1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-6-nitro-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl] acetate;hydrochloride
CID 131715564
[(2S,3S)-5-[2-(dimethylamino)ethyl]-3-hydroxy-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-9-yl] trifluoromethanesulfonate
CID 89102010
(11S,12S)-14-[2-(dimethylamino)ethyl]-12-hydroxy-11-(4-methoxyphenyl)-10-thia-14-azatricyclo[7.5.1.05,15]pentadeca-1,3,5(15),6,8-pentaen-13-one;hydrochloride
CID 18606604

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-1-[2-(dimethylamino)ethyl]-3-hydroxy-4-(4-methoxyphenyl)-6-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-2-one?
The IUPAC name of (3R,4S)-1-[2-(dimethylamino)ethyl]-3-hydroxy-4-(4-methoxyphenyl)-6-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-2-one (CID 15137496) is (3R,4S)-1-[2-(dimethylamino)ethyl]-3-hydroxy-4-(4-methoxyphenyl)-6-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-2-one.
What is the SMILES notation for (3R,4S)-1-[2-(dimethylamino)ethyl]-3-hydroxy-4-(4-methoxyphenyl)-6-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-2-one?
The canonical SMILES for (3R,4S)-1-[2-(dimethylamino)ethyl]-3-hydroxy-4-(4-methoxyphenyl)-6-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-2-one is COc1ccc([C@@H]2Cc3c(cccc3C(F)(F)F)N(CCN(C)C)C(=O)[C@@H]2O)cc1.
What is the InChIKey of (3R,4S)-1-[2-(dimethylamino)ethyl]-3-hydroxy-4-(4-methoxyphenyl)-6-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-2-one?
The InChIKey is DUYKAFHIVYOGCM-OXJNMPFZSA-N. The full InChI is InChI=1S/C22H25F3N2O3/c1-26(2)11-12-27-19-6-4-5-18(22(23,24)25)17(19)13-16(20(28)21(27)29)14-7-9-15(30-3)10-8-14/h4-10,16,20,28H,11-13H2,1-3H3/t16-,20+/m0/s1.
What are the key properties of (3R,4S)-1-[2-(dimethylamino)ethyl]-3-hydroxy-4-(4-methoxyphenyl)-6-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-2-one?
(3R,4S)-1-[2-(dimethylamino)ethyl]-3-hydroxy-4-(4-methoxyphenyl)-6-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-2-one has a molecular weight of 422.45 g/mol, XLogP of 3.31, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-1-[2-(dimethylamino)ethyl]-3-hydroxy-4-(4-methoxyphenyl)-6-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-2-one is sourced from PubChem (CID 15137496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).