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

C23H26F3N3O5 — CID 10576726

IUPACmethyl 2-[(4S)-8-[3-[(1-hydroxy-2-pyridinylidene)amino]propoxy]-3-oxo-2-(2,2,2-trifluoroethyl)-4,5-dihydro-1H-2-benzazepin-4-yl]acetate
SMILESCOC(=O)C[C@@H]1Cc2ccc(OCCC/N=c3/ccccn3O)cc2CN(CC(F)(F)F)C1=O
InChIInChI=1S/C23H26F3N3O5/c1-33-21(30)13-17-11-16-6-7-19(12-18(16)14-28(22(17)31)15-23(24,25)26)34-10-4-8-27-20-5-2-3-9-29(20)32/h2-3,5-7,9,12,17,32H,4,8,10-11,13-15H2,1H3/b27-20-/t17-/m0/s1
InChIKeyDLUZSJIQBQVWMH-KOBRTSCRSA-N
MW481.47 g/mol
LogP2.72
Rot. Bonds8

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

methyl 2-[(4S)-8-[3-[(1-hydroxy-2-pyridinylidene)amino]propoxy]-3-oxo-2-(2,2,2-trifluoroethyl)-4,5-dihydro-1H-2-benzazepin-4-yl]acetate (PubChem CID 10576726) has the molecular formula C23H26F3N3O5 and a molecular weight of 481.47 g/mol. Its IUPAC name is methyl 2-[(4S)-8-[3-[(1-hydroxy-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-[(4S)-8-[3-[(1-hydroxy-2-pyridinylidene)amino]propoxy]-3-oxo-2-(2,2,2-trifluoroethyl)-4,5-dihydro-1H-2-benzazepin-4-yl]acetate
PubChem CID10576726
Molecular FormulaC23H26F3N3O5
Molecular Weight481.47 g/mol
Exact Mass481.18
IUPAC Namemethyl 2-[(4S)-8-[3-[(1-hydroxy-2-pyridinylidene)amino]propoxy]-3-oxo-2-(2,2,2-trifluoroethyl)-4,5-dihydro-1H-2-benzazepin-4-yl]acetate
SMILESCOC(=O)C[C@@H]1Cc2ccc(OCCC/N=c3/ccccn3O)cc2CN(CC(F)(F)F)C1=O
InChIInChI=1S/C23H26F3N3O5/c1-33-21(30)13-17-11-16-6-7-19(12-18(16)14-28(22(17)31)15-23(24,25)26)34-10-4-8-27-20-5-2-3-9-29(20)32/h2-3,5-7,9,12,17,32H,4,8,10-11,13-15H2,1H3/b27-20-/t17-/m0/s1
InChIKeyDLUZSJIQBQVWMH-KOBRTSCRSA-N
XLogP2.72
TPSA93.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.47
LogP ≤ 52.72
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-[(4S)-8-[3-[(1-hydroxy-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-[(4S)-8-[3-[(1-hydroxy-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-[(4S)-8-[3-[(1-hydroxy-2-pyridinylidene)amino]propoxy]-3-oxo-2-(2,2,2-trifluoroethyl)-4,5-dihydro-1H-2-benzazepin-4-yl]acetate (CID 10576726) is methyl 2-[(4S)-8-[3-[(1-hydroxy-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-[(4S)-8-[3-[(1-hydroxy-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-[(4S)-8-[3-[(1-hydroxy-2-pyridinylidene)amino]propoxy]-3-oxo-2-(2,2,2-trifluoroethyl)-4,5-dihydro-1H-2-benzazepin-4-yl]acetate is COC(=O)C[C@@H]1Cc2ccc(OCCC/N=c3/ccccn3O)cc2CN(CC(F)(F)F)C1=O.
What is the InChIKey of methyl 2-[(4S)-8-[3-[(1-hydroxy-2-pyridinylidene)amino]propoxy]-3-oxo-2-(2,2,2-trifluoroethyl)-4,5-dihydro-1H-2-benzazepin-4-yl]acetate?
The InChIKey is DLUZSJIQBQVWMH-KOBRTSCRSA-N. The full InChI is InChI=1S/C23H26F3N3O5/c1-33-21(30)13-17-11-16-6-7-19(12-18(16)14-28(22(17)31)15-23(24,25)26)34-10-4-8-27-20-5-2-3-9-29(20)32/h2-3,5-7,9,12,17,32H,4,8,10-11,13-15H2,1H3/b27-20-/t17-/m0/s1.
What are the key properties of methyl 2-[(4S)-8-[3-[(1-hydroxy-2-pyridinylidene)amino]propoxy]-3-oxo-2-(2,2,2-trifluoroethyl)-4,5-dihydro-1H-2-benzazepin-4-yl]acetate?
methyl 2-[(4S)-8-[3-[(1-hydroxy-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 481.47 g/mol, XLogP of 2.72, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4S)-8-[3-[(1-hydroxy-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 10576726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).