tert-butyl 2-oxo-7-(1,2,2-tricyanoethenylamino)-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxylate

C19H18N6O3 — CID 168610028

IUPACtert-butyl 2-oxo-7-(1,2,2-tricyanoethenylamino)-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(=O)Nc2ccc(NC(C#N)=C(C#N)C#N)cc2C1
InChIInChI=1S/C19H18N6O3/c1-19(2,3)28-18(27)25-10-12-6-14(4-5-15(12)24-17(26)11-25)23-16(9-22)13(7-20)8-21/h4-6,23H,10-11H2,1-3H3,(H,24,26)
InChIKeyJHNCDLDWYQQWBY-UHFFFAOYSA-N
MW378.39 g/mol
LogP2.61
Rot. Bonds2

About tert-butyl 2-oxo-7-(1,2,2-tricyanoethenylamino)-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxylate

tert-butyl 2-oxo-7-(1,2,2-tricyanoethenylamino)-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxylate (PubChem CID 168610028) has the molecular formula C19H18N6O3 and a molecular weight of 378.39 g/mol. Its IUPAC name is tert-butyl 2-oxo-7-(1,2,2-tricyanoethenylamino)-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-oxo-7-(1,2,2-tricyanoethenylamino)-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxylate
PubChem CID168610028
Molecular FormulaC19H18N6O3
Molecular Weight378.39 g/mol
Exact Mass378.14
IUPAC Nametert-butyl 2-oxo-7-(1,2,2-tricyanoethenylamino)-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(=O)Nc2ccc(NC(C#N)=C(C#N)C#N)cc2C1
InChIInChI=1S/C19H18N6O3/c1-19(2,3)28-18(27)25-10-12-6-14(4-5-15(12)24-17(26)11-25)23-16(9-22)13(7-20)8-21/h4-6,23H,10-11H2,1-3H3,(H,24,26)
InChIKeyJHNCDLDWYQQWBY-UHFFFAOYSA-N
XLogP2.61
TPSA142.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.39
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-oxo-7-(1,2,2-tricyanoethenylamino)-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxylate?
The IUPAC name of tert-butyl 2-oxo-7-(1,2,2-tricyanoethenylamino)-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxylate (CID 168610028) is tert-butyl 2-oxo-7-(1,2,2-tricyanoethenylamino)-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxylate.
What is the SMILES notation for tert-butyl 2-oxo-7-(1,2,2-tricyanoethenylamino)-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxylate?
The canonical SMILES for tert-butyl 2-oxo-7-(1,2,2-tricyanoethenylamino)-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxylate is CC(C)(C)OC(=O)N1CC(=O)Nc2ccc(NC(C#N)=C(C#N)C#N)cc2C1.
What is the InChIKey of tert-butyl 2-oxo-7-(1,2,2-tricyanoethenylamino)-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxylate?
The InChIKey is JHNCDLDWYQQWBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N6O3/c1-19(2,3)28-18(27)25-10-12-6-14(4-5-15(12)24-17(26)11-25)23-16(9-22)13(7-20)8-21/h4-6,23H,10-11H2,1-3H3,(H,24,26).
What are the key properties of tert-butyl 2-oxo-7-(1,2,2-tricyanoethenylamino)-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxylate?
tert-butyl 2-oxo-7-(1,2,2-tricyanoethenylamino)-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxylate has a molecular weight of 378.39 g/mol, XLogP of 2.61, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-oxo-7-(1,2,2-tricyanoethenylamino)-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxylate is sourced from PubChem (CID 168610028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).