tert-butyl 7-[[amino-(diaminomethylideneamino)methylidene]amino]-2-oxo-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxylate

C16H23N7O3 — CID 168605256

IUPACtert-butyl 7-[[amino-(diaminomethylideneamino)methylidene]amino]-2-oxo-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(=O)Nc2ccc(/N=C(\N)N=C(N)N)cc2C1
InChIInChI=1S/C16H23N7O3/c1-16(2,3)26-15(25)23-7-9-6-10(20-14(19)22-13(17)18)4-5-11(9)21-12(24)8-23/h4-6H,7-8H2,1-3H3,(H,21,24)(H6,17,18,19,20,22)
InChIKeyXFMSMMPSXNLAPF-UHFFFAOYSA-N
MW361.41 g/mol
LogP0.60
Rot. Bonds1

About tert-butyl 7-[[amino-(diaminomethylideneamino)methylidene]amino]-2-oxo-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxylate

tert-butyl 7-[[amino-(diaminomethylideneamino)methylidene]amino]-2-oxo-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxylate (PubChem CID 168605256) has the molecular formula C16H23N7O3 and a molecular weight of 361.41 g/mol. Its IUPAC name is tert-butyl 7-[[amino-(diaminomethylideneamino)methylidene]amino]-2-oxo-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-[[amino-(diaminomethylideneamino)methylidene]amino]-2-oxo-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxylate
PubChem CID168605256
Molecular FormulaC16H23N7O3
Molecular Weight361.41 g/mol
Exact Mass361.19
IUPAC Nametert-butyl 7-[[amino-(diaminomethylideneamino)methylidene]amino]-2-oxo-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(=O)Nc2ccc(/N=C(\N)N=C(N)N)cc2C1
InChIInChI=1S/C16H23N7O3/c1-16(2,3)26-15(25)23-7-9-6-10(20-14(19)22-13(17)18)4-5-11(9)21-12(24)8-23/h4-6H,7-8H2,1-3H3,(H,21,24)(H6,17,18,19,20,22)
InChIKeyXFMSMMPSXNLAPF-UHFFFAOYSA-N
XLogP0.60
TPSA161.42 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.41
LogP ≤ 50.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl 7-[[amino-(diaminomethylideneamino)methylidene]amino]-2-oxo-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxylate 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 tert-butyl 7-[[amino-(diaminomethylideneamino)methylidene]amino]-2-oxo-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxylate?
The IUPAC name of tert-butyl 7-[[amino-(diaminomethylideneamino)methylidene]amino]-2-oxo-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxylate (CID 168605256) is tert-butyl 7-[[amino-(diaminomethylideneamino)methylidene]amino]-2-oxo-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxylate.
What is the SMILES notation for tert-butyl 7-[[amino-(diaminomethylideneamino)methylidene]amino]-2-oxo-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxylate?
The canonical SMILES for tert-butyl 7-[[amino-(diaminomethylideneamino)methylidene]amino]-2-oxo-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxylate is CC(C)(C)OC(=O)N1CC(=O)Nc2ccc(/N=C(\N)N=C(N)N)cc2C1.
What is the InChIKey of tert-butyl 7-[[amino-(diaminomethylideneamino)methylidene]amino]-2-oxo-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxylate?
The InChIKey is XFMSMMPSXNLAPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N7O3/c1-16(2,3)26-15(25)23-7-9-6-10(20-14(19)22-13(17)18)4-5-11(9)21-12(24)8-23/h4-6H,7-8H2,1-3H3,(H,21,24)(H6,17,18,19,20,22).
What are the key properties of tert-butyl 7-[[amino-(diaminomethylideneamino)methylidene]amino]-2-oxo-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxylate?
tert-butyl 7-[[amino-(diaminomethylideneamino)methylidene]amino]-2-oxo-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxylate has a molecular weight of 361.41 g/mol, XLogP of 0.60, 1 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-[[amino-(diaminomethylideneamino)methylidene]amino]-2-oxo-3,5-dihydro-1H-1,4-benzodiazepine-4-carboxylate is sourced from PubChem (CID 168605256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).