3-tert-butyl-1,6-dimethyl-4-propan-2-yl-2H-azepine-5,7-dione

C15H25NO2 — CID 58414437

IUPAC3-tert-butyl-1,6-dimethyl-4-propan-2-yl-2H-azepine-5,7-dione
SMILESCC(C)C1=C(C(C)(C)C)CN(C)C(=O)C(C)C1=O
InChIInChI=1S/C15H25NO2/c1-9(2)12-11(15(4,5)6)8-16(7)14(18)10(3)13(12)17/h9-10H,8H2,1-7H3
InChIKeyQVAJNZGDHCQYSO-UHFFFAOYSA-N
MW251.37 g/mol
LogP2.66
Rot. Bonds1

About 3-tert-butyl-1,6-dimethyl-4-propan-2-yl-2H-azepine-5,7-dione

3-tert-butyl-1,6-dimethyl-4-propan-2-yl-2H-azepine-5,7-dione (PubChem CID 58414437) has the molecular formula C15H25NO2 and a molecular weight of 251.37 g/mol. Its IUPAC name is 3-tert-butyl-1,6-dimethyl-4-propan-2-yl-2H-azepine-5,7-dione.

Molecular Properties

Compound Name3-tert-butyl-1,6-dimethyl-4-propan-2-yl-2H-azepine-5,7-dione
PubChem CID58414437
Molecular FormulaC15H25NO2
Molecular Weight251.37 g/mol
Exact Mass251.19
IUPAC Name3-tert-butyl-1,6-dimethyl-4-propan-2-yl-2H-azepine-5,7-dione
SMILESCC(C)C1=C(C(C)(C)C)CN(C)C(=O)C(C)C1=O
InChIInChI=1S/C15H25NO2/c1-9(2)12-11(15(4,5)6)8-16(7)14(18)10(3)13(12)17/h9-10H,8H2,1-7H3
InChIKeyQVAJNZGDHCQYSO-UHFFFAOYSA-N
XLogP2.66
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.37
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 3-tert-butyl-1,6-dimethyl-4-propan-2-yl-2H-azepine-5,7-dione?
The IUPAC name of 3-tert-butyl-1,6-dimethyl-4-propan-2-yl-2H-azepine-5,7-dione (CID 58414437) is 3-tert-butyl-1,6-dimethyl-4-propan-2-yl-2H-azepine-5,7-dione.
What is the SMILES notation for 3-tert-butyl-1,6-dimethyl-4-propan-2-yl-2H-azepine-5,7-dione?
The canonical SMILES for 3-tert-butyl-1,6-dimethyl-4-propan-2-yl-2H-azepine-5,7-dione is CC(C)C1=C(C(C)(C)C)CN(C)C(=O)C(C)C1=O.
What is the InChIKey of 3-tert-butyl-1,6-dimethyl-4-propan-2-yl-2H-azepine-5,7-dione?
The InChIKey is QVAJNZGDHCQYSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NO2/c1-9(2)12-11(15(4,5)6)8-16(7)14(18)10(3)13(12)17/h9-10H,8H2,1-7H3.
What are the key properties of 3-tert-butyl-1,6-dimethyl-4-propan-2-yl-2H-azepine-5,7-dione?
3-tert-butyl-1,6-dimethyl-4-propan-2-yl-2H-azepine-5,7-dione has a molecular weight of 251.37 g/mol, XLogP of 2.66, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-1,6-dimethyl-4-propan-2-yl-2H-azepine-5,7-dione is sourced from PubChem (CID 58414437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).