1-methyl-4-(5-oxohexyl)-1,4-diazepan-2-one

C12H22N2O2 — CID 102889650

IUPAC1-methyl-4-(5-oxohexyl)-1,4-diazepan-2-one
SMILESCC(=O)CCCCN1CCCN(C)C(=O)C1
InChIInChI=1S/C12H22N2O2/c1-11(15)6-3-4-8-14-9-5-7-13(2)12(16)10-14/h3-10H2,1-2H3
InChIKeyXVGNHNAXTWXCFQ-UHFFFAOYSA-N
MW226.32 g/mol
LogP0.91
Rot. Bonds5

About 1-methyl-4-(5-oxohexyl)-1,4-diazepan-2-one

1-methyl-4-(5-oxohexyl)-1,4-diazepan-2-one (PubChem CID 102889650) has the molecular formula C12H22N2O2 and a molecular weight of 226.32 g/mol. Its IUPAC name is 1-methyl-4-(5-oxohexyl)-1,4-diazepan-2-one.

Molecular Properties

Compound Name1-methyl-4-(5-oxohexyl)-1,4-diazepan-2-one
PubChem CID102889650
Molecular FormulaC12H22N2O2
Molecular Weight226.32 g/mol
Exact Mass226.17
IUPAC Name1-methyl-4-(5-oxohexyl)-1,4-diazepan-2-one
SMILESCC(=O)CCCCN1CCCN(C)C(=O)C1
InChIInChI=1S/C12H22N2O2/c1-11(15)6-3-4-8-14-9-5-7-13(2)12(16)10-14/h3-10H2,1-2H3
InChIKeyXVGNHNAXTWXCFQ-UHFFFAOYSA-N
XLogP0.91
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 50.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-(5-oxohexyl)-1,4-diazepan-2-one?
The IUPAC name of 1-methyl-4-(5-oxohexyl)-1,4-diazepan-2-one (CID 102889650) is 1-methyl-4-(5-oxohexyl)-1,4-diazepan-2-one.
What is the SMILES notation for 1-methyl-4-(5-oxohexyl)-1,4-diazepan-2-one?
The canonical SMILES for 1-methyl-4-(5-oxohexyl)-1,4-diazepan-2-one is CC(=O)CCCCN1CCCN(C)C(=O)C1.
What is the InChIKey of 1-methyl-4-(5-oxohexyl)-1,4-diazepan-2-one?
The InChIKey is XVGNHNAXTWXCFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O2/c1-11(15)6-3-4-8-14-9-5-7-13(2)12(16)10-14/h3-10H2,1-2H3.
What are the key properties of 1-methyl-4-(5-oxohexyl)-1,4-diazepan-2-one?
1-methyl-4-(5-oxohexyl)-1,4-diazepan-2-one has a molecular weight of 226.32 g/mol, XLogP of 0.91, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-(5-oxohexyl)-1,4-diazepan-2-one is sourced from PubChem (CID 102889650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).