(4R)-4-ethyl-8-[3-[(1-hydroxy-4-methyl-2-pyridinylidene)amino]propoxy]-2-[[4-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-1H-2-benzazepin-3-one

C29H32F3N3O3 — CID 59912193

IUPAC(4R)-4-ethyl-8-[3-[(1-hydroxy-4-methyl-2-pyridinylidene)amino]propoxy]-2-[[4-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-1H-2-benzazepin-3-one
SMILESCC[C@@H]1Cc2ccc(OCCC/N=c3/cc(C)ccn3O)cc2CN(Cc2ccc(C(F)(F)F)cc2)C1=O
InChIInChI=1S/C29H32F3N3O3/c1-3-22-16-23-7-10-26(38-14-4-12-33-27-15-20(2)11-13-35(27)37)17-24(23)19-34(28(22)36)18-21-5-8-25(9-6-21)29(30,31)32/h5-11,13,15,17,22,37H,3-4,12,14,16,18-19H2,1-2H3/b33-27-/t22-/m1/s1
InChIKeyNUICGHFVDVGQDH-ZQLCYMSWSA-N
MW527.59 g/mol
LogP5.53
Rot. Bonds8

About (4R)-4-ethyl-8-[3-[(1-hydroxy-4-methyl-2-pyridinylidene)amino]propoxy]-2-[[4-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-1H-2-benzazepin-3-one

(4R)-4-ethyl-8-[3-[(1-hydroxy-4-methyl-2-pyridinylidene)amino]propoxy]-2-[[4-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-1H-2-benzazepin-3-one (PubChem CID 59912193) has the molecular formula C29H32F3N3O3 and a molecular weight of 527.59 g/mol. Its IUPAC name is (4R)-4-ethyl-8-[3-[(1-hydroxy-4-methyl-2-pyridinylidene)amino]propoxy]-2-[[4-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-1H-2-benzazepin-3-one.

Molecular Properties

Compound Name(4R)-4-ethyl-8-[3-[(1-hydroxy-4-methyl-2-pyridinylidene)amino]propoxy]-2-[[4-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-1H-2-benzazepin-3-one
PubChem CID59912193
Molecular FormulaC29H32F3N3O3
Molecular Weight527.59 g/mol
Exact Mass527.24
IUPAC Name(4R)-4-ethyl-8-[3-[(1-hydroxy-4-methyl-2-pyridinylidene)amino]propoxy]-2-[[4-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-1H-2-benzazepin-3-one
SMILESCC[C@@H]1Cc2ccc(OCCC/N=c3/cc(C)ccn3O)cc2CN(Cc2ccc(C(F)(F)F)cc2)C1=O
InChIInChI=1S/C29H32F3N3O3/c1-3-22-16-23-7-10-26(38-14-4-12-33-27-15-20(2)11-13-35(27)37)17-24(23)19-34(28(22)36)18-21-5-8-25(9-6-21)29(30,31)32/h5-11,13,15,17,22,37H,3-4,12,14,16,18-19H2,1-2H3/b33-27-/t22-/m1/s1
InChIKeyNUICGHFVDVGQDH-ZQLCYMSWSA-N
XLogP5.53
TPSA67.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.59
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-ethyl-8-[3-[(1-hydroxy-4-methyl-2-pyridinylidene)amino]propoxy]-2-[[4-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-1H-2-benzazepin-3-one?
The IUPAC name of (4R)-4-ethyl-8-[3-[(1-hydroxy-4-methyl-2-pyridinylidene)amino]propoxy]-2-[[4-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-1H-2-benzazepin-3-one (CID 59912193) is (4R)-4-ethyl-8-[3-[(1-hydroxy-4-methyl-2-pyridinylidene)amino]propoxy]-2-[[4-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-1H-2-benzazepin-3-one.
What is the SMILES notation for (4R)-4-ethyl-8-[3-[(1-hydroxy-4-methyl-2-pyridinylidene)amino]propoxy]-2-[[4-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-1H-2-benzazepin-3-one?
The canonical SMILES for (4R)-4-ethyl-8-[3-[(1-hydroxy-4-methyl-2-pyridinylidene)amino]propoxy]-2-[[4-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-1H-2-benzazepin-3-one is CC[C@@H]1Cc2ccc(OCCC/N=c3/cc(C)ccn3O)cc2CN(Cc2ccc(C(F)(F)F)cc2)C1=O.
What is the InChIKey of (4R)-4-ethyl-8-[3-[(1-hydroxy-4-methyl-2-pyridinylidene)amino]propoxy]-2-[[4-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-1H-2-benzazepin-3-one?
The InChIKey is NUICGHFVDVGQDH-ZQLCYMSWSA-N. The full InChI is InChI=1S/C29H32F3N3O3/c1-3-22-16-23-7-10-26(38-14-4-12-33-27-15-20(2)11-13-35(27)37)17-24(23)19-34(28(22)36)18-21-5-8-25(9-6-21)29(30,31)32/h5-11,13,15,17,22,37H,3-4,12,14,16,18-19H2,1-2H3/b33-27-/t22-/m1/s1.
What are the key properties of (4R)-4-ethyl-8-[3-[(1-hydroxy-4-methyl-2-pyridinylidene)amino]propoxy]-2-[[4-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-1H-2-benzazepin-3-one?
(4R)-4-ethyl-8-[3-[(1-hydroxy-4-methyl-2-pyridinylidene)amino]propoxy]-2-[[4-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-1H-2-benzazepin-3-one has a molecular weight of 527.59 g/mol, XLogP of 5.53, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-ethyl-8-[3-[(1-hydroxy-4-methyl-2-pyridinylidene)amino]propoxy]-2-[[4-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-1H-2-benzazepin-3-one is sourced from PubChem (CID 59912193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).