(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]propanoate

C30H36F3N5O5 — CID 135123136

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]propanoate
SMILESCC[C@@H]1CN(Cc2cc([C@@H](OCc3cn(C)nn3)C(C)(C)C(=O)OC(=O)C(F)(F)F)ccc2C)Cc2nc(C)ccc2O1
InChIInChI=1S/C30H36F3N5O5/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)43-28(40)30(31,32)33/h8-12,14,23,26H,7,13,15-17H2,1-6H3/t23-,26-/m1/s1
InChIKeyXERNTMHDWGIEGO-ZEQKJWHPSA-N
MW603.64 g/mol
LogP4.92
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]propanoate

(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]propanoate (PubChem CID 135123136) has the molecular formula C30H36F3N5O5 and a molecular weight of 603.64 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]propanoate.

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]propanoate
PubChem CID135123136
Molecular FormulaC30H36F3N5O5
Molecular Weight603.64 g/mol
Exact Mass603.27
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]propanoate
SMILESCC[C@@H]1CN(Cc2cc([C@@H](OCc3cn(C)nn3)C(C)(C)C(=O)OC(=O)C(F)(F)F)ccc2C)Cc2nc(C)ccc2O1
InChIInChI=1S/C30H36F3N5O5/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)43-28(40)30(31,32)33/h8-12,14,23,26H,7,13,15-17H2,1-6H3/t23-,26-/m1/s1
InChIKeyXERNTMHDWGIEGO-ZEQKJWHPSA-N
XLogP4.92
TPSA108.67 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500603.64
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', '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]propanoate with MolForge

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Related Compounds

2-(4-tert-butylphenyl)-N-[(S)-2H-triazol-4-yl-[5-(2,2,2-trifluoroethoxy)pyridin-2-yl]methyl]acetamide
CID 52932101
methyl 2-[4-[(R)-[[2-(4-tert-butylphenyl)acetyl]amino]-[5-(2,2,2-trifluoroethoxy)pyridin-2-yl]methyl]triazol-1-yl]-2-methylpropanoate
CID 52932102
2-(4-tert-butylphenyl)-N-[(R)-[1-(1-fluoro-2-methylpropan-2-yl)triazol-4-yl]-[5-(2,2,2-trifluoroethoxy)pyridin-2-yl]methyl]acetamide
CID 52932104
2-(4-tert-butylphenyl)-N-[(R)-[1-(2-fluoroethyl)triazol-4-yl]-[5-(2,2,2-trifluoroethoxy)pyridin-2-yl]methyl]acetamide
CID 52932158
2-(4-tert-butylphenyl)-N-[(R)-(1-methyltriazol-4-yl)-[5-(2,2,2-trifluoroethoxy)pyridin-2-yl]methyl]acetamide
CID 52932347
2-(4-tert-butylphenyl)-N-[(R)-[5-(2,2,2-trifluoroethoxy)pyridin-2-yl]-[3-(2,2,2-trifluoroethyl)triazol-4-yl]methyl]acetamide
CID 52932416
(4S)-1-(4-phenyltriazol-1-yl)-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]pentan-2-one
CID 58255268
4-[({6-[5-Isopropyl-3-(2-trifluoromethoxy-phenyl)-3H-[1,2,3]triazol-4-ylmethoxy]-2-methyl-pyridin-3-yl}-methyl-amino)-methyl]-2-methyl-benzoic acid methyl ester
CID 66704201
2-(4-tert-butylphenyl)-N-[[1-(1-fluoro-2-methylpropan-2-yl)triazol-4-yl]-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl]acetamide
CID 67169853
2-(4-tert-butylphenyl)-N-{(S)-[1-(2-fluoro-1,1-dimethylethyl)-1H-1,2,3-triazol-4-yl][5-(2,2,2-trifluoroethoxy)pyridin-2-yl]methyl}acetamide
CID 67169854
Methyl 2-[4-[[[2-(4-tert-butylphenyl)acetyl]amino]-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl]triazol-1-yl]-2-methylpropanoate
CID 68156239
methyl 2-(4-{(S)-{[(4-tert-butylphenyl)-acetyl]amino}[5-(2,2,2-trifluoroethoxy)pyridin-2-yl]methyl}-1H-1,2,3-triazol-1-yl)-2-methylpropanoate
CID 68156240

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]propanoate?
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]propanoate (CID 135123136) 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]propanoate.
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]propanoate?
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]propanoate is CC[C@@H]1CN(Cc2cc([C@@H](OCc3cn(C)nn3)C(C)(C)C(=O)OC(=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]propanoate?
The InChIKey is XERNTMHDWGIEGO-ZEQKJWHPSA-N. The full InChI is InChI=1S/C30H36F3N5O5/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)43-28(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]propanoate?
(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]propanoate has a molecular weight of 603.64 g/mol, XLogP of 4.92, 9 rotatable bonds, 0 hydrogen bond donors, and 10 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]propanoate is sourced from PubChem (CID 135123136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).