methyl 2-[8-[3-[(1-hydroxy-4-methyl-2-pyridinylidene)amino]propoxy]-3-oxo-2-(2,2,2-trifluoroethyl)-4,5-dihydro-1H-2-benzazepin-4-yl]acetate

C24H28F3N3O5 — CID 22632188

IUPACmethyl 2-[8-[3-[(1-hydroxy-4-methyl-2-pyridinylidene)amino]propoxy]-3-oxo-2-(2,2,2-trifluoroethyl)-4,5-dihydro-1H-2-benzazepin-4-yl]acetate
SMILESCOC(=O)CC1Cc2ccc(OCCC/N=c3/cc(C)ccn3O)cc2CN(CC(F)(F)F)C1=O
InChIInChI=1S/C24H28F3N3O5/c1-16-6-8-30(33)21(10-16)28-7-3-9-35-20-5-4-17-11-18(13-22(31)34-2)23(32)29(14-19(17)12-20)15-24(25,26)27/h4-6,8,10,12,18,33H,3,7,9,11,13-15H2,1-2H3/b28-21-
InChIKeyFLXPNEFNPWIOSX-HFTWOUSFSA-N
MW495.50 g/mol
LogP3.03
Rot. Bonds8

About methyl 2-[8-[3-[(1-hydroxy-4-methyl-2-pyridinylidene)amino]propoxy]-3-oxo-2-(2,2,2-trifluoroethyl)-4,5-dihydro-1H-2-benzazepin-4-yl]acetate

methyl 2-[8-[3-[(1-hydroxy-4-methyl-2-pyridinylidene)amino]propoxy]-3-oxo-2-(2,2,2-trifluoroethyl)-4,5-dihydro-1H-2-benzazepin-4-yl]acetate (PubChem CID 22632188) has the molecular formula C24H28F3N3O5 and a molecular weight of 495.50 g/mol. Its IUPAC name is methyl 2-[8-[3-[(1-hydroxy-4-methyl-2-pyridinylidene)amino]propoxy]-3-oxo-2-(2,2,2-trifluoroethyl)-4,5-dihydro-1H-2-benzazepin-4-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[8-[3-[(1-hydroxy-4-methyl-2-pyridinylidene)amino]propoxy]-3-oxo-2-(2,2,2-trifluoroethyl)-4,5-dihydro-1H-2-benzazepin-4-yl]acetate
PubChem CID22632188
Molecular FormulaC24H28F3N3O5
Molecular Weight495.50 g/mol
Exact Mass495.20
IUPAC Namemethyl 2-[8-[3-[(1-hydroxy-4-methyl-2-pyridinylidene)amino]propoxy]-3-oxo-2-(2,2,2-trifluoroethyl)-4,5-dihydro-1H-2-benzazepin-4-yl]acetate
SMILESCOC(=O)CC1Cc2ccc(OCCC/N=c3/cc(C)ccn3O)cc2CN(CC(F)(F)F)C1=O
InChIInChI=1S/C24H28F3N3O5/c1-16-6-8-30(33)21(10-16)28-7-3-9-35-20-5-4-17-11-18(13-22(31)34-2)23(32)29(14-19(17)12-20)15-24(25,26)27/h4-6,8,10,12,18,33H,3,7,9,11,13-15H2,1-2H3/b28-21-
InChIKeyFLXPNEFNPWIOSX-HFTWOUSFSA-N
XLogP3.03
TPSA93.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.50
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 2-[8-[3-[(1-hydroxy-4-methyl-2-pyridinylidene)amino]propoxy]-3-oxo-2-(2,2,2-trifluoroethyl)-4,5-dihydro-1H-2-benzazepin-4-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[8-[3-[(1-hydroxy-4-methyl-2-pyridinylidene)amino]propoxy]-3-oxo-2-(2,2,2-trifluoroethyl)-4,5-dihydro-1H-2-benzazepin-4-yl]acetate?
The IUPAC name of methyl 2-[8-[3-[(1-hydroxy-4-methyl-2-pyridinylidene)amino]propoxy]-3-oxo-2-(2,2,2-trifluoroethyl)-4,5-dihydro-1H-2-benzazepin-4-yl]acetate (CID 22632188) is methyl 2-[8-[3-[(1-hydroxy-4-methyl-2-pyridinylidene)amino]propoxy]-3-oxo-2-(2,2,2-trifluoroethyl)-4,5-dihydro-1H-2-benzazepin-4-yl]acetate.
What is the SMILES notation for methyl 2-[8-[3-[(1-hydroxy-4-methyl-2-pyridinylidene)amino]propoxy]-3-oxo-2-(2,2,2-trifluoroethyl)-4,5-dihydro-1H-2-benzazepin-4-yl]acetate?
The canonical SMILES for methyl 2-[8-[3-[(1-hydroxy-4-methyl-2-pyridinylidene)amino]propoxy]-3-oxo-2-(2,2,2-trifluoroethyl)-4,5-dihydro-1H-2-benzazepin-4-yl]acetate is COC(=O)CC1Cc2ccc(OCCC/N=c3/cc(C)ccn3O)cc2CN(CC(F)(F)F)C1=O.
What is the InChIKey of methyl 2-[8-[3-[(1-hydroxy-4-methyl-2-pyridinylidene)amino]propoxy]-3-oxo-2-(2,2,2-trifluoroethyl)-4,5-dihydro-1H-2-benzazepin-4-yl]acetate?
The InChIKey is FLXPNEFNPWIOSX-HFTWOUSFSA-N. The full InChI is InChI=1S/C24H28F3N3O5/c1-16-6-8-30(33)21(10-16)28-7-3-9-35-20-5-4-17-11-18(13-22(31)34-2)23(32)29(14-19(17)12-20)15-24(25,26)27/h4-6,8,10,12,18,33H,3,7,9,11,13-15H2,1-2H3/b28-21-.
What are the key properties of methyl 2-[8-[3-[(1-hydroxy-4-methyl-2-pyridinylidene)amino]propoxy]-3-oxo-2-(2,2,2-trifluoroethyl)-4,5-dihydro-1H-2-benzazepin-4-yl]acetate?
methyl 2-[8-[3-[(1-hydroxy-4-methyl-2-pyridinylidene)amino]propoxy]-3-oxo-2-(2,2,2-trifluoroethyl)-4,5-dihydro-1H-2-benzazepin-4-yl]acetate has a molecular weight of 495.50 g/mol, XLogP of 3.03, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[8-[3-[(1-hydroxy-4-methyl-2-pyridinylidene)amino]propoxy]-3-oxo-2-(2,2,2-trifluoroethyl)-4,5-dihydro-1H-2-benzazepin-4-yl]acetate is sourced from PubChem (CID 22632188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).