3-hydroxy-4-(4-methoxyphenyl)-1-(pyrrolidin-2-ylmethyl)-6-(trifluoromethyl)-5H-1-benzazepin-2-one

C23H23F3N2O3 — CID 70367790

IUPAC3-hydroxy-4-(4-methoxyphenyl)-1-(pyrrolidin-2-ylmethyl)-6-(trifluoromethyl)-5H-1-benzazepin-2-one
SMILESCOc1ccc(C2=C(O)C(=O)N(CC3CCCN3)c3cccc(C(F)(F)F)c3C2)cc1
InChIInChI=1S/C23H23F3N2O3/c1-31-16-9-7-14(8-10-16)17-12-18-19(23(24,25)26)5-2-6-20(18)28(22(30)21(17)29)13-15-4-3-11-27-15/h2,5-10,15,27,29H,3-4,11-13H2,1H3
InChIKeyIOVBLLOHWKKTOV-UHFFFAOYSA-N
MW432.44 g/mol
LogP4.32
Rot. Bonds4

About 3-hydroxy-4-(4-methoxyphenyl)-1-(pyrrolidin-2-ylmethyl)-6-(trifluoromethyl)-5H-1-benzazepin-2-one

3-hydroxy-4-(4-methoxyphenyl)-1-(pyrrolidin-2-ylmethyl)-6-(trifluoromethyl)-5H-1-benzazepin-2-one (PubChem CID 70367790) has the molecular formula C23H23F3N2O3 and a molecular weight of 432.44 g/mol. Its IUPAC name is 3-hydroxy-4-(4-methoxyphenyl)-1-(pyrrolidin-2-ylmethyl)-6-(trifluoromethyl)-5H-1-benzazepin-2-one.

Molecular Properties

Compound Name3-hydroxy-4-(4-methoxyphenyl)-1-(pyrrolidin-2-ylmethyl)-6-(trifluoromethyl)-5H-1-benzazepin-2-one
PubChem CID70367790
Molecular FormulaC23H23F3N2O3
Molecular Weight432.44 g/mol
Exact Mass432.17
IUPAC Name3-hydroxy-4-(4-methoxyphenyl)-1-(pyrrolidin-2-ylmethyl)-6-(trifluoromethyl)-5H-1-benzazepin-2-one
SMILESCOc1ccc(C2=C(O)C(=O)N(CC3CCCN3)c3cccc(C(F)(F)F)c3C2)cc1
InChIInChI=1S/C23H23F3N2O3/c1-31-16-9-7-14(8-10-16)17-12-18-19(23(24,25)26)5-2-6-20(18)28(22(30)21(17)29)13-15-4-3-11-27-15/h2,5-10,15,27,29H,3-4,11-13H2,1H3
InChIKeyIOVBLLOHWKKTOV-UHFFFAOYSA-N
XLogP4.32
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.44
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[6-chloro-4-(4-methoxyphenyl)-2-oxo-1-(pyrrolidin-2-ylmethyl)-4,5-dihydro-3H-1-benzazepin-3-yl] acetate
CID 14821810
3-(pyrrolidin-2-ylmethyl)-5-(trifluoromethyl)-1H-quinazoline-2,4-dione
CID 117262139
3-(pyrrolidin-2-ylmethyl)-4-(trifluoromethyl)-1H-benzimidazol-2-one
CID 117208817
2-methoxy-6-(pyrrolidin-2-ylmethyl)-3-(trifluoromethyl)phenol
CID 117439926
2-[[4-(4-methoxyphenyl)phenyl]methyl]pyrrolidine
CID 82341654
N-cyclopropyl-4-methoxy-N-(pyrrolidin-2-ylmethyl)benzamide
CID 104974197
2-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]piperidine
CID 117435551
7-hydroxy-1-(pyrrolidin-2-ylmethyl)-3H-indol-2-one
CID 105490958
4-(4-methoxyphenyl)-1-[2-(methylamino)ethyl]-6-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-2-one
CID 54235382
3-(4-methoxyphenyl)-1-[2-[2-(1-methylpyrrol-2-yl)ethylamino]ethyl]-6-(trifluoromethyl)-5H-1-benzazepin-2-one
CID 70365133
1-[2-(dimethylamino)ethyl]-3-hydroxy-4-(4-methoxyphenyl)-6-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-2-one
CID 23277158
(3R,4S)-1-[2-(dimethylamino)ethyl]-3-hydroxy-4-(4-methoxyphenyl)-6-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-2-one
CID 15137496

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4-(4-methoxyphenyl)-1-(pyrrolidin-2-ylmethyl)-6-(trifluoromethyl)-5H-1-benzazepin-2-one?
The IUPAC name of 3-hydroxy-4-(4-methoxyphenyl)-1-(pyrrolidin-2-ylmethyl)-6-(trifluoromethyl)-5H-1-benzazepin-2-one (CID 70367790) is 3-hydroxy-4-(4-methoxyphenyl)-1-(pyrrolidin-2-ylmethyl)-6-(trifluoromethyl)-5H-1-benzazepin-2-one.
What is the SMILES notation for 3-hydroxy-4-(4-methoxyphenyl)-1-(pyrrolidin-2-ylmethyl)-6-(trifluoromethyl)-5H-1-benzazepin-2-one?
The canonical SMILES for 3-hydroxy-4-(4-methoxyphenyl)-1-(pyrrolidin-2-ylmethyl)-6-(trifluoromethyl)-5H-1-benzazepin-2-one is COc1ccc(C2=C(O)C(=O)N(CC3CCCN3)c3cccc(C(F)(F)F)c3C2)cc1.
What is the InChIKey of 3-hydroxy-4-(4-methoxyphenyl)-1-(pyrrolidin-2-ylmethyl)-6-(trifluoromethyl)-5H-1-benzazepin-2-one?
The InChIKey is IOVBLLOHWKKTOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N2O3/c1-31-16-9-7-14(8-10-16)17-12-18-19(23(24,25)26)5-2-6-20(18)28(22(30)21(17)29)13-15-4-3-11-27-15/h2,5-10,15,27,29H,3-4,11-13H2,1H3.
What are the key properties of 3-hydroxy-4-(4-methoxyphenyl)-1-(pyrrolidin-2-ylmethyl)-6-(trifluoromethyl)-5H-1-benzazepin-2-one?
3-hydroxy-4-(4-methoxyphenyl)-1-(pyrrolidin-2-ylmethyl)-6-(trifluoromethyl)-5H-1-benzazepin-2-one has a molecular weight of 432.44 g/mol, XLogP of 4.32, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4-(4-methoxyphenyl)-1-(pyrrolidin-2-ylmethyl)-6-(trifluoromethyl)-5H-1-benzazepin-2-one is sourced from PubChem (CID 70367790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).