[(2E,6R)-2-(2-methoxy-2-oxoethylidene)-3-oxo-1,4-diazepan-6-yl] 4-(trifluoromethyl)benzoate

C16H15F3N2O5 — CID 51402941

IUPAC[(2E,6R)-2-(2-methoxy-2-oxoethylidene)-3-oxo-1,4-diazepan-6-yl] 4-(trifluoromethyl)benzoate
SMILESCOC(=O)/C=C1/NC[C@@H](OC(=O)c2ccc(C(F)(F)F)cc2)CNC1=O
InChIInChI=1S/C16H15F3N2O5/c1-25-13(22)6-12-14(23)21-8-11(7-20-12)26-15(24)9-2-4-10(5-3-9)16(17,18)19/h2-6,11,20H,7-8H2,1H3,(H,21,23)/b12-6+/t11-/m1/s1
InChIKeyOXTVWKCGQNBLHD-GGQLTLKSSA-N
MW372.30 g/mol
LogP1.01
Rot. Bonds3

About [(2E,6R)-2-(2-methoxy-2-oxoethylidene)-3-oxo-1,4-diazepan-6-yl] 4-(trifluoromethyl)benzoate

[(2E,6R)-2-(2-methoxy-2-oxoethylidene)-3-oxo-1,4-diazepan-6-yl] 4-(trifluoromethyl)benzoate (PubChem CID 51402941) has the molecular formula C16H15F3N2O5 and a molecular weight of 372.30 g/mol. Its IUPAC name is [(2E,6R)-2-(2-methoxy-2-oxoethylidene)-3-oxo-1,4-diazepan-6-yl] 4-(trifluoromethyl)benzoate.

Molecular Properties

Compound Name[(2E,6R)-2-(2-methoxy-2-oxoethylidene)-3-oxo-1,4-diazepan-6-yl] 4-(trifluoromethyl)benzoate
PubChem CID51402941
Molecular FormulaC16H15F3N2O5
Molecular Weight372.30 g/mol
Exact Mass372.09
IUPAC Name[(2E,6R)-2-(2-methoxy-2-oxoethylidene)-3-oxo-1,4-diazepan-6-yl] 4-(trifluoromethyl)benzoate
SMILESCOC(=O)/C=C1/NC[C@@H](OC(=O)c2ccc(C(F)(F)F)cc2)CNC1=O
InChIInChI=1S/C16H15F3N2O5/c1-25-13(22)6-12-14(23)21-8-11(7-20-12)26-15(24)9-2-4-10(5-3-9)16(17,18)19/h2-6,11,20H,7-8H2,1H3,(H,21,23)/b12-6+/t11-/m1/s1
InChIKeyOXTVWKCGQNBLHD-GGQLTLKSSA-N
XLogP1.01
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.30
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2E,6R)-2-(2-methoxy-2-oxoethylidene)-3-oxo-1,4-diazepan-6-yl] 4-(trifluoromethyl)benzoate?
The IUPAC name of [(2E,6R)-2-(2-methoxy-2-oxoethylidene)-3-oxo-1,4-diazepan-6-yl] 4-(trifluoromethyl)benzoate (CID 51402941) is [(2E,6R)-2-(2-methoxy-2-oxoethylidene)-3-oxo-1,4-diazepan-6-yl] 4-(trifluoromethyl)benzoate.
What is the SMILES notation for [(2E,6R)-2-(2-methoxy-2-oxoethylidene)-3-oxo-1,4-diazepan-6-yl] 4-(trifluoromethyl)benzoate?
The canonical SMILES for [(2E,6R)-2-(2-methoxy-2-oxoethylidene)-3-oxo-1,4-diazepan-6-yl] 4-(trifluoromethyl)benzoate is COC(=O)/C=C1/NC[C@@H](OC(=O)c2ccc(C(F)(F)F)cc2)CNC1=O.
What is the InChIKey of [(2E,6R)-2-(2-methoxy-2-oxoethylidene)-3-oxo-1,4-diazepan-6-yl] 4-(trifluoromethyl)benzoate?
The InChIKey is OXTVWKCGQNBLHD-GGQLTLKSSA-N. The full InChI is InChI=1S/C16H15F3N2O5/c1-25-13(22)6-12-14(23)21-8-11(7-20-12)26-15(24)9-2-4-10(5-3-9)16(17,18)19/h2-6,11,20H,7-8H2,1H3,(H,21,23)/b12-6+/t11-/m1/s1.
What are the key properties of [(2E,6R)-2-(2-methoxy-2-oxoethylidene)-3-oxo-1,4-diazepan-6-yl] 4-(trifluoromethyl)benzoate?
[(2E,6R)-2-(2-methoxy-2-oxoethylidene)-3-oxo-1,4-diazepan-6-yl] 4-(trifluoromethyl)benzoate has a molecular weight of 372.30 g/mol, XLogP of 1.01, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E,6R)-2-(2-methoxy-2-oxoethylidene)-3-oxo-1,4-diazepan-6-yl] 4-(trifluoromethyl)benzoate is sourced from PubChem (CID 51402941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).