1-benzoyl-N-tert-butyl-3-oxo-1,4-diazepane-2-carboxamide

C17H23N3O3 — CID 100929416

IUPAC1-benzoyl-N-tert-butyl-3-oxo-1,4-diazepane-2-carboxamide
SMILESCC(C)(C)NC(=O)C1C(=O)NCCCN1C(=O)c1ccccc1
InChIInChI=1S/C17H23N3O3/c1-17(2,3)19-15(22)13-14(21)18-10-7-11-20(13)16(23)12-8-5-4-6-9-12/h4-6,8-9,13H,7,10-11H2,1-3H3,(H,18,21)(H,19,22)
InChIKeyTYIBBOPGSBTBIJ-UHFFFAOYSA-N
MW317.39 g/mol
LogP0.93
Rot. Bonds2

About 1-benzoyl-N-tert-butyl-3-oxo-1,4-diazepane-2-carboxamide

1-benzoyl-N-tert-butyl-3-oxo-1,4-diazepane-2-carboxamide (PubChem CID 100929416) has the molecular formula C17H23N3O3 and a molecular weight of 317.39 g/mol. Its IUPAC name is 1-benzoyl-N-tert-butyl-3-oxo-1,4-diazepane-2-carboxamide.

Molecular Properties

Compound Name1-benzoyl-N-tert-butyl-3-oxo-1,4-diazepane-2-carboxamide
PubChem CID100929416
Molecular FormulaC17H23N3O3
Molecular Weight317.39 g/mol
Exact Mass317.17
IUPAC Name1-benzoyl-N-tert-butyl-3-oxo-1,4-diazepane-2-carboxamide
SMILESCC(C)(C)NC(=O)C1C(=O)NCCCN1C(=O)c1ccccc1
InChIInChI=1S/C17H23N3O3/c1-17(2,3)19-15(22)13-14(21)18-10-7-11-20(13)16(23)12-8-5-4-6-9-12/h4-6,8-9,13H,7,10-11H2,1-3H3,(H,18,21)(H,19,22)
InChIKeyTYIBBOPGSBTBIJ-UHFFFAOYSA-N
XLogP0.93
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-benzoyl-N-tert-butyl-3-oxo-1,4-diazepane-2-carboxamide?
The IUPAC name of 1-benzoyl-N-tert-butyl-3-oxo-1,4-diazepane-2-carboxamide (CID 100929416) is 1-benzoyl-N-tert-butyl-3-oxo-1,4-diazepane-2-carboxamide.
What is the SMILES notation for 1-benzoyl-N-tert-butyl-3-oxo-1,4-diazepane-2-carboxamide?
The canonical SMILES for 1-benzoyl-N-tert-butyl-3-oxo-1,4-diazepane-2-carboxamide is CC(C)(C)NC(=O)C1C(=O)NCCCN1C(=O)c1ccccc1.
What is the InChIKey of 1-benzoyl-N-tert-butyl-3-oxo-1,4-diazepane-2-carboxamide?
The InChIKey is TYIBBOPGSBTBIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O3/c1-17(2,3)19-15(22)13-14(21)18-10-7-11-20(13)16(23)12-8-5-4-6-9-12/h4-6,8-9,13H,7,10-11H2,1-3H3,(H,18,21)(H,19,22).
What are the key properties of 1-benzoyl-N-tert-butyl-3-oxo-1,4-diazepane-2-carboxamide?
1-benzoyl-N-tert-butyl-3-oxo-1,4-diazepane-2-carboxamide has a molecular weight of 317.39 g/mol, XLogP of 0.93, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzoyl-N-tert-butyl-3-oxo-1,4-diazepane-2-carboxamide is sourced from PubChem (CID 100929416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).