2-tert-butyl-4-(difluoromethyl)-1-propan-2-yl-1,4-diazepan-5-one

C13H24F2N2O — CID 175613584

IUPAC2-tert-butyl-4-(difluoromethyl)-1-propan-2-yl-1,4-diazepan-5-one
SMILESCC(C)N1CCC(=O)N(C(F)F)CC1C(C)(C)C
InChIInChI=1S/C13H24F2N2O/c1-9(2)16-7-6-11(18)17(12(14)15)8-10(16)13(3,4)5/h9-10,12H,6-8H2,1-5H3
InChIKeyWXHISGURYINIOZ-UHFFFAOYSA-N
MW262.34 g/mol
LogP2.57
Rot. Bonds2

About 2-tert-butyl-4-(difluoromethyl)-1-propan-2-yl-1,4-diazepan-5-one

2-tert-butyl-4-(difluoromethyl)-1-propan-2-yl-1,4-diazepan-5-one (PubChem CID 175613584) has the molecular formula C13H24F2N2O and a molecular weight of 262.34 g/mol. Its IUPAC name is 2-tert-butyl-4-(difluoromethyl)-1-propan-2-yl-1,4-diazepan-5-one.

Molecular Properties

Compound Name2-tert-butyl-4-(difluoromethyl)-1-propan-2-yl-1,4-diazepan-5-one
PubChem CID175613584
Molecular FormulaC13H24F2N2O
Molecular Weight262.34 g/mol
Exact Mass262.19
IUPAC Name2-tert-butyl-4-(difluoromethyl)-1-propan-2-yl-1,4-diazepan-5-one
SMILESCC(C)N1CCC(=O)N(C(F)F)CC1C(C)(C)C
InChIInChI=1S/C13H24F2N2O/c1-9(2)16-7-6-11(18)17(12(14)15)8-10(16)13(3,4)5/h9-10,12H,6-8H2,1-5H3
InChIKeyWXHISGURYINIOZ-UHFFFAOYSA-N
XLogP2.57
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.34
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Analyze 2-tert-butyl-4-(difluoromethyl)-1-propan-2-yl-1,4-diazepan-5-one 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 2-tert-butyl-4-(difluoromethyl)-1-propan-2-yl-1,4-diazepan-5-one?
The IUPAC name of 2-tert-butyl-4-(difluoromethyl)-1-propan-2-yl-1,4-diazepan-5-one (CID 175613584) is 2-tert-butyl-4-(difluoromethyl)-1-propan-2-yl-1,4-diazepan-5-one.
What is the SMILES notation for 2-tert-butyl-4-(difluoromethyl)-1-propan-2-yl-1,4-diazepan-5-one?
The canonical SMILES for 2-tert-butyl-4-(difluoromethyl)-1-propan-2-yl-1,4-diazepan-5-one is CC(C)N1CCC(=O)N(C(F)F)CC1C(C)(C)C.
What is the InChIKey of 2-tert-butyl-4-(difluoromethyl)-1-propan-2-yl-1,4-diazepan-5-one?
The InChIKey is WXHISGURYINIOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24F2N2O/c1-9(2)16-7-6-11(18)17(12(14)15)8-10(16)13(3,4)5/h9-10,12H,6-8H2,1-5H3.
What are the key properties of 2-tert-butyl-4-(difluoromethyl)-1-propan-2-yl-1,4-diazepan-5-one?
2-tert-butyl-4-(difluoromethyl)-1-propan-2-yl-1,4-diazepan-5-one has a molecular weight of 262.34 g/mol, XLogP of 2.57, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-(difluoromethyl)-1-propan-2-yl-1,4-diazepan-5-one is sourced from PubChem (CID 175613584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).