tert-butyl 7-(benzhydrylideneamino)-2,3-dihydropyrido[3,4-b][1,4]oxazine-1-carboxylate

C25H25N3O3 — CID 59261166

IUPACtert-butyl 7-(benzhydrylideneamino)-2,3-dihydropyrido[3,4-b][1,4]oxazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCOc2cnc(N=C(c3ccccc3)c3ccccc3)cc21
InChIInChI=1S/C25H25N3O3/c1-25(2,3)31-24(29)28-14-15-30-21-17-26-22(16-20(21)28)27-23(18-10-6-4-7-11-18)19-12-8-5-9-13-19/h4-13,16-17H,14-15H2,1-3H3
InChIKeyDFLPIRPLKQUOQS-UHFFFAOYSA-N
MW415.49 g/mol
LogP5.38
Rot. Bonds3

About tert-butyl 7-(benzhydrylideneamino)-2,3-dihydropyrido[3,4-b][1,4]oxazine-1-carboxylate

tert-butyl 7-(benzhydrylideneamino)-2,3-dihydropyrido[3,4-b][1,4]oxazine-1-carboxylate (PubChem CID 59261166) has the molecular formula C25H25N3O3 and a molecular weight of 415.49 g/mol. Its IUPAC name is tert-butyl 7-(benzhydrylideneamino)-2,3-dihydropyrido[3,4-b][1,4]oxazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-(benzhydrylideneamino)-2,3-dihydropyrido[3,4-b][1,4]oxazine-1-carboxylate
PubChem CID59261166
Molecular FormulaC25H25N3O3
Molecular Weight415.49 g/mol
Exact Mass415.19
IUPAC Nametert-butyl 7-(benzhydrylideneamino)-2,3-dihydropyrido[3,4-b][1,4]oxazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCOc2cnc(N=C(c3ccccc3)c3ccccc3)cc21
InChIInChI=1S/C25H25N3O3/c1-25(2,3)31-24(29)28-14-15-30-21-17-26-22(16-20(21)28)27-23(18-10-6-4-7-11-18)19-12-8-5-9-13-19/h4-13,16-17H,14-15H2,1-3H3
InChIKeyDFLPIRPLKQUOQS-UHFFFAOYSA-N
XLogP5.38
TPSA64.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.49
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-(benzhydrylideneamino)-2,3-dihydropyrido[3,4-b][1,4]oxazine-1-carboxylate?
The IUPAC name of tert-butyl 7-(benzhydrylideneamino)-2,3-dihydropyrido[3,4-b][1,4]oxazine-1-carboxylate (CID 59261166) is tert-butyl 7-(benzhydrylideneamino)-2,3-dihydropyrido[3,4-b][1,4]oxazine-1-carboxylate.
What is the SMILES notation for tert-butyl 7-(benzhydrylideneamino)-2,3-dihydropyrido[3,4-b][1,4]oxazine-1-carboxylate?
The canonical SMILES for tert-butyl 7-(benzhydrylideneamino)-2,3-dihydropyrido[3,4-b][1,4]oxazine-1-carboxylate is CC(C)(C)OC(=O)N1CCOc2cnc(N=C(c3ccccc3)c3ccccc3)cc21.
What is the InChIKey of tert-butyl 7-(benzhydrylideneamino)-2,3-dihydropyrido[3,4-b][1,4]oxazine-1-carboxylate?
The InChIKey is DFLPIRPLKQUOQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O3/c1-25(2,3)31-24(29)28-14-15-30-21-17-26-22(16-20(21)28)27-23(18-10-6-4-7-11-18)19-12-8-5-9-13-19/h4-13,16-17H,14-15H2,1-3H3.
What are the key properties of tert-butyl 7-(benzhydrylideneamino)-2,3-dihydropyrido[3,4-b][1,4]oxazine-1-carboxylate?
tert-butyl 7-(benzhydrylideneamino)-2,3-dihydropyrido[3,4-b][1,4]oxazine-1-carboxylate has a molecular weight of 415.49 g/mol, XLogP of 5.38, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-(benzhydrylideneamino)-2,3-dihydropyrido[3,4-b][1,4]oxazine-1-carboxylate is sourced from PubChem (CID 59261166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).