(2,2,2-trifluoroacetyl) (3R)-3-[3-[[(2R)-2-ethyl-7-methyl-3,5-dihydro-2H-pyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-4-methylphenyl]-2,2-dimethyl-3-[(1-methyltriazol-4-yl)methoxy]propaneperoxoate

C30H36F3N5O6 — CID 142376631

IUPAC(2,2,2-trifluoroacetyl) (3R)-3-[3-[[(2R)-2-ethyl-7-methyl-3,5-dihydro-2H-pyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-4-methylphenyl]-2,2-dimethyl-3-[(1-methyltriazol-4-yl)methoxy]propaneperoxoate
SMILESCC[C@@H]1CN(Cc2cc([C@@H](OCc3cn(C)nn3)C(C)(C)C(=O)OOC(=O)C(F)(F)F)ccc2C)Cc2nc(C)ccc2O1
InChIInChI=1S/C30H36F3N5O6/c1-7-23-15-38(16-24-25(42-23)11-9-19(3)34-24)13-21-12-20(10-8-18(21)2)26(41-17-22-14-37(6)36-35-22)29(4,5)27(39)43-44-28(40)30(31,32)33/h8-12,14,23,26H,7,13,15-17H2,1-6H3/t23-,26-/m1/s1
InChIKeyQHEUPTWVLYLGNY-ZEQKJWHPSA-N
MW619.64 g/mol
LogP4.85
Rot. Bonds9

About (2,2,2-trifluoroacetyl) (3R)-3-[3-[[(2R)-2-ethyl-7-methyl-3,5-dihydro-2H-pyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-4-methylphenyl]-2,2-dimethyl-3-[(1-methyltriazol-4-yl)methoxy]propaneperoxoate

(2,2,2-trifluoroacetyl) (3R)-3-[3-[[(2R)-2-ethyl-7-methyl-3,5-dihydro-2H-pyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-4-methylphenyl]-2,2-dimethyl-3-[(1-methyltriazol-4-yl)methoxy]propaneperoxoate (PubChem CID 142376631) has the molecular formula C30H36F3N5O6 and a molecular weight of 619.64 g/mol. Its IUPAC name is (2,2,2-trifluoroacetyl) (3R)-3-[3-[[(2R)-2-ethyl-7-methyl-3,5-dihydro-2H-pyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-4-methylphenyl]-2,2-dimethyl-3-[(1-methyltriazol-4-yl)methoxy]propaneperoxoate.

Molecular Properties

Compound Name(2,2,2-trifluoroacetyl) (3R)-3-[3-[[(2R)-2-ethyl-7-methyl-3,5-dihydro-2H-pyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-4-methylphenyl]-2,2-dimethyl-3-[(1-methyltriazol-4-yl)methoxy]propaneperoxoate
PubChem CID142376631
Molecular FormulaC30H36F3N5O6
Molecular Weight619.64 g/mol
Exact Mass619.26
IUPAC Name(2,2,2-trifluoroacetyl) (3R)-3-[3-[[(2R)-2-ethyl-7-methyl-3,5-dihydro-2H-pyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-4-methylphenyl]-2,2-dimethyl-3-[(1-methyltriazol-4-yl)methoxy]propaneperoxoate
SMILESCC[C@@H]1CN(Cc2cc([C@@H](OCc3cn(C)nn3)C(C)(C)C(=O)OOC(=O)C(F)(F)F)ccc2C)Cc2nc(C)ccc2O1
InChIInChI=1S/C30H36F3N5O6/c1-7-23-15-38(16-24-25(42-23)11-9-19(3)34-24)13-21-12-20(10-8-18(21)2)26(41-17-22-14-37(6)36-35-22)29(4,5)27(39)43-44-28(40)30(31,32)33/h8-12,14,23,26H,7,13,15-17H2,1-6H3/t23-,26-/m1/s1
InChIKeyQHEUPTWVLYLGNY-ZEQKJWHPSA-N
XLogP4.85
TPSA117.90 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.64
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze (2,2,2-trifluoroacetyl) (3R)-3-[3-[[(2R)-2-ethyl-7-methyl-3,5-dihydro-2H-pyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-4-methylphenyl]-2,2-dimethyl-3-[(1-methyltriazol-4-yl)methoxy]propaneperoxoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2,2,2-trifluoroacetyl) (3R)-3-[3-[[(2R)-2-ethyl-7-methyl-3,5-dihydro-2H-pyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-4-methylphenyl]-2,2-dimethyl-3-[(1-methyltriazol-4-yl)methoxy]propaneperoxoate?
The IUPAC name of (2,2,2-trifluoroacetyl) (3R)-3-[3-[[(2R)-2-ethyl-7-methyl-3,5-dihydro-2H-pyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-4-methylphenyl]-2,2-dimethyl-3-[(1-methyltriazol-4-yl)methoxy]propaneperoxoate (CID 142376631) is (2,2,2-trifluoroacetyl) (3R)-3-[3-[[(2R)-2-ethyl-7-methyl-3,5-dihydro-2H-pyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-4-methylphenyl]-2,2-dimethyl-3-[(1-methyltriazol-4-yl)methoxy]propaneperoxoate.
What is the SMILES notation for (2,2,2-trifluoroacetyl) (3R)-3-[3-[[(2R)-2-ethyl-7-methyl-3,5-dihydro-2H-pyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-4-methylphenyl]-2,2-dimethyl-3-[(1-methyltriazol-4-yl)methoxy]propaneperoxoate?
The canonical SMILES for (2,2,2-trifluoroacetyl) (3R)-3-[3-[[(2R)-2-ethyl-7-methyl-3,5-dihydro-2H-pyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-4-methylphenyl]-2,2-dimethyl-3-[(1-methyltriazol-4-yl)methoxy]propaneperoxoate is CC[C@@H]1CN(Cc2cc([C@@H](OCc3cn(C)nn3)C(C)(C)C(=O)OOC(=O)C(F)(F)F)ccc2C)Cc2nc(C)ccc2O1.
What is the InChIKey of (2,2,2-trifluoroacetyl) (3R)-3-[3-[[(2R)-2-ethyl-7-methyl-3,5-dihydro-2H-pyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-4-methylphenyl]-2,2-dimethyl-3-[(1-methyltriazol-4-yl)methoxy]propaneperoxoate?
The InChIKey is QHEUPTWVLYLGNY-ZEQKJWHPSA-N. The full InChI is InChI=1S/C30H36F3N5O6/c1-7-23-15-38(16-24-25(42-23)11-9-19(3)34-24)13-21-12-20(10-8-18(21)2)26(41-17-22-14-37(6)36-35-22)29(4,5)27(39)43-44-28(40)30(31,32)33/h8-12,14,23,26H,7,13,15-17H2,1-6H3/t23-,26-/m1/s1.
What are the key properties of (2,2,2-trifluoroacetyl) (3R)-3-[3-[[(2R)-2-ethyl-7-methyl-3,5-dihydro-2H-pyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-4-methylphenyl]-2,2-dimethyl-3-[(1-methyltriazol-4-yl)methoxy]propaneperoxoate?
(2,2,2-trifluoroacetyl) (3R)-3-[3-[[(2R)-2-ethyl-7-methyl-3,5-dihydro-2H-pyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-4-methylphenyl]-2,2-dimethyl-3-[(1-methyltriazol-4-yl)methoxy]propaneperoxoate has a molecular weight of 619.64 g/mol, XLogP of 4.85, 9 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2,2-trifluoroacetyl) (3R)-3-[3-[[(2R)-2-ethyl-7-methyl-3,5-dihydro-2H-pyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-4-methylphenyl]-2,2-dimethyl-3-[(1-methyltriazol-4-yl)methoxy]propaneperoxoate is sourced from PubChem (CID 142376631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).