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

C20H21F3N2O3 — CID 14156314

IUPAC(3R,4S)-3-hydroxy-4-(4-hydroxyphenyl)-1-[2-(methylamino)ethyl]-6-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-2-one
SMILESCNCCN1C(=O)[C@H](O)[C@H](c2ccc(O)cc2)Cc2c1cccc2C(F)(F)F
InChIInChI=1S/C20H21F3N2O3/c1-24-9-10-25-17-4-2-3-16(20(21,22)23)15(17)11-14(18(27)19(25)28)12-5-7-13(26)8-6-12/h2-8,14,18,24,26-27H,9-11H2,1H3/t14-,18+/m0/s1
InChIKeyOYMGGRBMOHBRMV-KBXCAEBGSA-N
MW394.39 g/mol
LogP2.66
Rot. Bonds4

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

(3R,4S)-3-hydroxy-4-(4-hydroxyphenyl)-1-[2-(methylamino)ethyl]-6-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-2-one (PubChem CID 14156314) has the molecular formula C20H21F3N2O3 and a molecular weight of 394.39 g/mol. Its IUPAC name is (3R,4S)-3-hydroxy-4-(4-hydroxyphenyl)-1-[2-(methylamino)ethyl]-6-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-2-one.

Molecular Properties

Compound Name(3R,4S)-3-hydroxy-4-(4-hydroxyphenyl)-1-[2-(methylamino)ethyl]-6-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-2-one
PubChem CID14156314
Molecular FormulaC20H21F3N2O3
Molecular Weight394.39 g/mol
Exact Mass394.15
IUPAC Name(3R,4S)-3-hydroxy-4-(4-hydroxyphenyl)-1-[2-(methylamino)ethyl]-6-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-2-one
SMILESCNCCN1C(=O)[C@H](O)[C@H](c2ccc(O)cc2)Cc2c1cccc2C(F)(F)F
InChIInChI=1S/C20H21F3N2O3/c1-24-9-10-25-17-4-2-3-16(20(21,22)23)15(17)11-14(18(27)19(25)28)12-5-7-13(26)8-6-12/h2-8,14,18,24,26-27H,9-11H2,1H3/t14-,18+/m0/s1
InChIKeyOYMGGRBMOHBRMV-KBXCAEBGSA-N
XLogP2.66
TPSA72.80 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.39
LogP ≤ 52.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3-hydroxy-4-(4-hydroxyphenyl)-1-[2-(methylamino)ethyl]-6-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-2-one?
The IUPAC name of (3R,4S)-3-hydroxy-4-(4-hydroxyphenyl)-1-[2-(methylamino)ethyl]-6-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-2-one (CID 14156314) is (3R,4S)-3-hydroxy-4-(4-hydroxyphenyl)-1-[2-(methylamino)ethyl]-6-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-2-one.
What is the SMILES notation for (3R,4S)-3-hydroxy-4-(4-hydroxyphenyl)-1-[2-(methylamino)ethyl]-6-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-2-one?
The canonical SMILES for (3R,4S)-3-hydroxy-4-(4-hydroxyphenyl)-1-[2-(methylamino)ethyl]-6-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-2-one is CNCCN1C(=O)[C@H](O)[C@H](c2ccc(O)cc2)Cc2c1cccc2C(F)(F)F.
What is the InChIKey of (3R,4S)-3-hydroxy-4-(4-hydroxyphenyl)-1-[2-(methylamino)ethyl]-6-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-2-one?
The InChIKey is OYMGGRBMOHBRMV-KBXCAEBGSA-N. The full InChI is InChI=1S/C20H21F3N2O3/c1-24-9-10-25-17-4-2-3-16(20(21,22)23)15(17)11-14(18(27)19(25)28)12-5-7-13(26)8-6-12/h2-8,14,18,24,26-27H,9-11H2,1H3/t14-,18+/m0/s1.
What are the key properties of (3R,4S)-3-hydroxy-4-(4-hydroxyphenyl)-1-[2-(methylamino)ethyl]-6-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-2-one?
(3R,4S)-3-hydroxy-4-(4-hydroxyphenyl)-1-[2-(methylamino)ethyl]-6-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-2-one has a molecular weight of 394.39 g/mol, XLogP of 2.66, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3-hydroxy-4-(4-hydroxyphenyl)-1-[2-(methylamino)ethyl]-6-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-2-one is sourced from PubChem (CID 14156314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).