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

C21H23F3N2O3 — CID 14156240

IUPAC(3R,4S)-3-hydroxy-4-(4-methoxyphenyl)-1-[2-(methylamino)ethyl]-6-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-2-one
SMILESCNCCN1C(=O)[C@H](O)[C@H](c2ccc(OC)cc2)Cc2c1cccc2C(F)(F)F
InChIInChI=1S/C21H23F3N2O3/c1-25-10-11-26-18-5-3-4-17(21(22,23)24)16(18)12-15(19(27)20(26)28)13-6-8-14(29-2)9-7-13/h3-9,15,19,25,27H,10-12H2,1-2H3/t15-,19+/m0/s1
InChIKeyLXHVNLBVSBLKRD-HNAYVOBHSA-N
MW408.42 g/mol
LogP2.97
Rot. Bonds5

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

(3R,4S)-3-hydroxy-4-(4-methoxyphenyl)-1-[2-(methylamino)ethyl]-6-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-2-one (PubChem CID 14156240) has the molecular formula C21H23F3N2O3 and a molecular weight of 408.42 g/mol. Its IUPAC name is (3R,4S)-3-hydroxy-4-(4-methoxyphenyl)-1-[2-(methylamino)ethyl]-6-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-2-one.

Molecular Properties

Compound Name(3R,4S)-3-hydroxy-4-(4-methoxyphenyl)-1-[2-(methylamino)ethyl]-6-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-2-one
PubChem CID14156240
Molecular FormulaC21H23F3N2O3
Molecular Weight408.42 g/mol
Exact Mass408.17
IUPAC Name(3R,4S)-3-hydroxy-4-(4-methoxyphenyl)-1-[2-(methylamino)ethyl]-6-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-2-one
SMILESCNCCN1C(=O)[C@H](O)[C@H](c2ccc(OC)cc2)Cc2c1cccc2C(F)(F)F
InChIInChI=1S/C21H23F3N2O3/c1-25-10-11-26-18-5-3-4-17(21(22,23)24)16(18)12-15(19(27)20(26)28)13-6-8-14(29-2)9-7-13/h3-9,15,19,25,27H,10-12H2,1-2H3/t15-,19+/m0/s1
InChIKeyLXHVNLBVSBLKRD-HNAYVOBHSA-N
XLogP2.97
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.42
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3-hydroxy-4-(4-methoxyphenyl)-1-[2-(methylamino)ethyl]-6-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-2-one?
The IUPAC name of (3R,4S)-3-hydroxy-4-(4-methoxyphenyl)-1-[2-(methylamino)ethyl]-6-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-2-one (CID 14156240) is (3R,4S)-3-hydroxy-4-(4-methoxyphenyl)-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-methoxyphenyl)-1-[2-(methylamino)ethyl]-6-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-2-one?
The canonical SMILES for (3R,4S)-3-hydroxy-4-(4-methoxyphenyl)-1-[2-(methylamino)ethyl]-6-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-2-one is CNCCN1C(=O)[C@H](O)[C@H](c2ccc(OC)cc2)Cc2c1cccc2C(F)(F)F.
What is the InChIKey of (3R,4S)-3-hydroxy-4-(4-methoxyphenyl)-1-[2-(methylamino)ethyl]-6-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-2-one?
The InChIKey is LXHVNLBVSBLKRD-HNAYVOBHSA-N. The full InChI is InChI=1S/C21H23F3N2O3/c1-25-10-11-26-18-5-3-4-17(21(22,23)24)16(18)12-15(19(27)20(26)28)13-6-8-14(29-2)9-7-13/h3-9,15,19,25,27H,10-12H2,1-2H3/t15-,19+/m0/s1.
What are the key properties of (3R,4S)-3-hydroxy-4-(4-methoxyphenyl)-1-[2-(methylamino)ethyl]-6-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-2-one?
(3R,4S)-3-hydroxy-4-(4-methoxyphenyl)-1-[2-(methylamino)ethyl]-6-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-2-one has a molecular weight of 408.42 g/mol, XLogP of 2.97, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3-hydroxy-4-(4-methoxyphenyl)-1-[2-(methylamino)ethyl]-6-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-2-one is sourced from PubChem (CID 14156240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).