phenyl (3S)-N-cyano-2-oxo-3-propan-2-yl-3,5-dihydro-1H-1,4-benzodiazepine-4-carboximidate

C20H20N4O2 — CID 163293095

IUPACphenyl (3S)-N-cyano-2-oxo-3-propan-2-yl-3,5-dihydro-1H-1,4-benzodiazepine-4-carboximidate
SMILESCC(C)[C@H]1C(=O)Nc2ccccc2CN1/C(=N/C#N)Oc1ccccc1
InChIInChI=1S/C20H20N4O2/c1-14(2)18-19(25)23-17-11-7-6-8-15(17)12-24(18)20(22-13-21)26-16-9-4-3-5-10-16/h3-11,14,18H,12H2,1-2H3,(H,23,25)/b22-20-/t18-/m0/s1
InChIKeyBFNUVEYVPRYJGW-BKBKCADHSA-N
MW348.41 g/mol
LogP3.38
Rot. Bonds2

About phenyl (3S)-N-cyano-2-oxo-3-propan-2-yl-3,5-dihydro-1H-1,4-benzodiazepine-4-carboximidate

phenyl (3S)-N-cyano-2-oxo-3-propan-2-yl-3,5-dihydro-1H-1,4-benzodiazepine-4-carboximidate (PubChem CID 163293095) has the molecular formula C20H20N4O2 and a molecular weight of 348.41 g/mol. Its IUPAC name is phenyl (3S)-N-cyano-2-oxo-3-propan-2-yl-3,5-dihydro-1H-1,4-benzodiazepine-4-carboximidate.

Molecular Properties

Compound Namephenyl (3S)-N-cyano-2-oxo-3-propan-2-yl-3,5-dihydro-1H-1,4-benzodiazepine-4-carboximidate
PubChem CID163293095
Molecular FormulaC20H20N4O2
Molecular Weight348.41 g/mol
Exact Mass348.16
IUPAC Namephenyl (3S)-N-cyano-2-oxo-3-propan-2-yl-3,5-dihydro-1H-1,4-benzodiazepine-4-carboximidate
SMILESCC(C)[C@H]1C(=O)Nc2ccccc2CN1/C(=N/C#N)Oc1ccccc1
InChIInChI=1S/C20H20N4O2/c1-14(2)18-19(25)23-17-11-7-6-8-15(17)12-24(18)20(22-13-21)26-16-9-4-3-5-10-16/h3-11,14,18H,12H2,1-2H3,(H,23,25)/b22-20-/t18-/m0/s1
InChIKeyBFNUVEYVPRYJGW-BKBKCADHSA-N
XLogP3.38
TPSA77.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.41
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze phenyl (3S)-N-cyano-2-oxo-3-propan-2-yl-3,5-dihydro-1H-1,4-benzodiazepine-4-carboximidate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of phenyl (3S)-N-cyano-2-oxo-3-propan-2-yl-3,5-dihydro-1H-1,4-benzodiazepine-4-carboximidate?
The IUPAC name of phenyl (3S)-N-cyano-2-oxo-3-propan-2-yl-3,5-dihydro-1H-1,4-benzodiazepine-4-carboximidate (CID 163293095) is phenyl (3S)-N-cyano-2-oxo-3-propan-2-yl-3,5-dihydro-1H-1,4-benzodiazepine-4-carboximidate.
What is the SMILES notation for phenyl (3S)-N-cyano-2-oxo-3-propan-2-yl-3,5-dihydro-1H-1,4-benzodiazepine-4-carboximidate?
The canonical SMILES for phenyl (3S)-N-cyano-2-oxo-3-propan-2-yl-3,5-dihydro-1H-1,4-benzodiazepine-4-carboximidate is CC(C)[C@H]1C(=O)Nc2ccccc2CN1/C(=N/C#N)Oc1ccccc1.
What is the InChIKey of phenyl (3S)-N-cyano-2-oxo-3-propan-2-yl-3,5-dihydro-1H-1,4-benzodiazepine-4-carboximidate?
The InChIKey is BFNUVEYVPRYJGW-BKBKCADHSA-N. The full InChI is InChI=1S/C20H20N4O2/c1-14(2)18-19(25)23-17-11-7-6-8-15(17)12-24(18)20(22-13-21)26-16-9-4-3-5-10-16/h3-11,14,18H,12H2,1-2H3,(H,23,25)/b22-20-/t18-/m0/s1.
What are the key properties of phenyl (3S)-N-cyano-2-oxo-3-propan-2-yl-3,5-dihydro-1H-1,4-benzodiazepine-4-carboximidate?
phenyl (3S)-N-cyano-2-oxo-3-propan-2-yl-3,5-dihydro-1H-1,4-benzodiazepine-4-carboximidate has a molecular weight of 348.41 g/mol, XLogP of 3.38, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl (3S)-N-cyano-2-oxo-3-propan-2-yl-3,5-dihydro-1H-1,4-benzodiazepine-4-carboximidate is sourced from PubChem (CID 163293095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).