tert-butyl 3-amino-2-oxo-5-phenyl-3H-1,4-benzodiazepine-1-carboxylate

C20H21N3O3 — CID 67658000

IUPACtert-butyl 3-amino-2-oxo-5-phenyl-3H-1,4-benzodiazepine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)C(N)N=C(c2ccccc2)c2ccccc21
InChIInChI=1S/C20H21N3O3/c1-20(2,3)26-19(25)23-15-12-8-7-11-14(15)16(22-17(21)18(23)24)13-9-5-4-6-10-13/h4-12,17H,21H2,1-3H3
InChIKeyRGCAYGVVCOLCAN-UHFFFAOYSA-N
MW351.41 g/mol
LogP3.09
Rot. Bonds1

About tert-butyl 3-amino-2-oxo-5-phenyl-3H-1,4-benzodiazepine-1-carboxylate

tert-butyl 3-amino-2-oxo-5-phenyl-3H-1,4-benzodiazepine-1-carboxylate (PubChem CID 67658000) has the molecular formula C20H21N3O3 and a molecular weight of 351.41 g/mol. Its IUPAC name is tert-butyl 3-amino-2-oxo-5-phenyl-3H-1,4-benzodiazepine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-amino-2-oxo-5-phenyl-3H-1,4-benzodiazepine-1-carboxylate
PubChem CID67658000
Molecular FormulaC20H21N3O3
Molecular Weight351.41 g/mol
Exact Mass351.16
IUPAC Nametert-butyl 3-amino-2-oxo-5-phenyl-3H-1,4-benzodiazepine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)C(N)N=C(c2ccccc2)c2ccccc21
InChIInChI=1S/C20H21N3O3/c1-20(2,3)26-19(25)23-15-12-8-7-11-14(15)16(22-17(21)18(23)24)13-9-5-4-6-10-13/h4-12,17H,21H2,1-3H3
InChIKeyRGCAYGVVCOLCAN-UHFFFAOYSA-N
XLogP3.09
TPSA84.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-amino-2-oxo-5-phenyl-3H-1,4-benzodiazepine-1-carboxylate?
The IUPAC name of tert-butyl 3-amino-2-oxo-5-phenyl-3H-1,4-benzodiazepine-1-carboxylate (CID 67658000) is tert-butyl 3-amino-2-oxo-5-phenyl-3H-1,4-benzodiazepine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-amino-2-oxo-5-phenyl-3H-1,4-benzodiazepine-1-carboxylate?
The canonical SMILES for tert-butyl 3-amino-2-oxo-5-phenyl-3H-1,4-benzodiazepine-1-carboxylate is CC(C)(C)OC(=O)N1C(=O)C(N)N=C(c2ccccc2)c2ccccc21.
What is the InChIKey of tert-butyl 3-amino-2-oxo-5-phenyl-3H-1,4-benzodiazepine-1-carboxylate?
The InChIKey is RGCAYGVVCOLCAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O3/c1-20(2,3)26-19(25)23-15-12-8-7-11-14(15)16(22-17(21)18(23)24)13-9-5-4-6-10-13/h4-12,17H,21H2,1-3H3.
What are the key properties of tert-butyl 3-amino-2-oxo-5-phenyl-3H-1,4-benzodiazepine-1-carboxylate?
tert-butyl 3-amino-2-oxo-5-phenyl-3H-1,4-benzodiazepine-1-carboxylate has a molecular weight of 351.41 g/mol, XLogP of 3.09, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-amino-2-oxo-5-phenyl-3H-1,4-benzodiazepine-1-carboxylate is sourced from PubChem (CID 67658000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).