(3R,4R)-1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-3-(methylsulfanylmethyl)-7-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-2-one

C24H29F3N2O2S — CID 14328568

IUPAC(3R,4R)-1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-3-(methylsulfanylmethyl)-7-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-2-one
SMILESCOc1ccc([C@@H]2Cc3cc(C(F)(F)F)ccc3N(CCN(C)C)C(=O)[C@@H]2CSC)cc1
InChIInChI=1S/C24H29F3N2O2S/c1-28(2)11-12-29-22-10-7-18(24(25,26)27)13-17(22)14-20(21(15-32-4)23(29)30)16-5-8-19(31-3)9-6-16/h5-10,13,20-21H,11-12,14-15H2,1-4H3/t20-,21+/m0/s1
InChIKeyUWOLXMSLNJGGEI-LEWJYISDSA-N
MW466.57 g/mol
LogP4.93
Rot. Bonds7

About (3R,4R)-1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-3-(methylsulfanylmethyl)-7-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-2-one

(3R,4R)-1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-3-(methylsulfanylmethyl)-7-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-2-one (PubChem CID 14328568) has the molecular formula C24H29F3N2O2S and a molecular weight of 466.57 g/mol. Its IUPAC name is (3R,4R)-1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-3-(methylsulfanylmethyl)-7-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-2-one.

Molecular Properties

Compound Name(3R,4R)-1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-3-(methylsulfanylmethyl)-7-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-2-one
PubChem CID14328568
Molecular FormulaC24H29F3N2O2S
Molecular Weight466.57 g/mol
Exact Mass466.19
IUPAC Name(3R,4R)-1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-3-(methylsulfanylmethyl)-7-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-2-one
SMILESCOc1ccc([C@@H]2Cc3cc(C(F)(F)F)ccc3N(CCN(C)C)C(=O)[C@@H]2CSC)cc1
InChIInChI=1S/C24H29F3N2O2S/c1-28(2)11-12-29-22-10-7-18(24(25,26)27)13-17(22)14-20(21(15-32-4)23(29)30)16-5-8-19(31-3)9-6-16/h5-10,13,20-21H,11-12,14-15H2,1-4H3/t20-,21+/m0/s1
InChIKeyUWOLXMSLNJGGEI-LEWJYISDSA-N
XLogP4.93
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.57
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-3-(methylsulfanylmethyl)-7-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-2-one?
The IUPAC name of (3R,4R)-1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-3-(methylsulfanylmethyl)-7-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-2-one (CID 14328568) is (3R,4R)-1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-3-(methylsulfanylmethyl)-7-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-2-one.
What is the SMILES notation for (3R,4R)-1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-3-(methylsulfanylmethyl)-7-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-2-one?
The canonical SMILES for (3R,4R)-1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-3-(methylsulfanylmethyl)-7-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-2-one is COc1ccc([C@@H]2Cc3cc(C(F)(F)F)ccc3N(CCN(C)C)C(=O)[C@@H]2CSC)cc1.
What is the InChIKey of (3R,4R)-1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-3-(methylsulfanylmethyl)-7-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-2-one?
The InChIKey is UWOLXMSLNJGGEI-LEWJYISDSA-N. The full InChI is InChI=1S/C24H29F3N2O2S/c1-28(2)11-12-29-22-10-7-18(24(25,26)27)13-17(22)14-20(21(15-32-4)23(29)30)16-5-8-19(31-3)9-6-16/h5-10,13,20-21H,11-12,14-15H2,1-4H3/t20-,21+/m0/s1.
What are the key properties of (3R,4R)-1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-3-(methylsulfanylmethyl)-7-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-2-one?
(3R,4R)-1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-3-(methylsulfanylmethyl)-7-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-2-one has a molecular weight of 466.57 g/mol, XLogP of 4.93, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-1-[2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-3-(methylsulfanylmethyl)-7-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-2-one is sourced from PubChem (CID 14328568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).