4-amino-7-methyl-7-propan-2-yl-1,4-oxazepan-5-one

C9H18N2O2 — CID 91016983

IUPAC4-amino-7-methyl-7-propan-2-yl-1,4-oxazepan-5-one
SMILESCC(C)C1(C)CC(=O)N(N)CCO1
InChIInChI=1S/C9H18N2O2/c1-7(2)9(3)6-8(12)11(10)4-5-13-9/h7H,4-6,10H2,1-3H3
InChIKeyYEJRKPDVKTZNKP-UHFFFAOYSA-N
MW186.25 g/mol
LogP0.52
Rot. Bonds1

About 4-amino-7-methyl-7-propan-2-yl-1,4-oxazepan-5-one

4-amino-7-methyl-7-propan-2-yl-1,4-oxazepan-5-one (PubChem CID 91016983) has the molecular formula C9H18N2O2 and a molecular weight of 186.25 g/mol. Its IUPAC name is 4-amino-7-methyl-7-propan-2-yl-1,4-oxazepan-5-one.

Molecular Properties

Compound Name4-amino-7-methyl-7-propan-2-yl-1,4-oxazepan-5-one
PubChem CID91016983
Molecular FormulaC9H18N2O2
Molecular Weight186.25 g/mol
Exact Mass186.14
IUPAC Name4-amino-7-methyl-7-propan-2-yl-1,4-oxazepan-5-one
SMILESCC(C)C1(C)CC(=O)N(N)CCO1
InChIInChI=1S/C9H18N2O2/c1-7(2)9(3)6-8(12)11(10)4-5-13-9/h7H,4-6,10H2,1-3H3
InChIKeyYEJRKPDVKTZNKP-UHFFFAOYSA-N
XLogP0.52
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.25
LogP ≤ 50.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-Amino-7-ethyl-7-methyl-1,4-oxazepan-5-one
CID 91192626

Frequently Asked Questions

What is the IUPAC name of 4-amino-7-methyl-7-propan-2-yl-1,4-oxazepan-5-one?
The IUPAC name of 4-amino-7-methyl-7-propan-2-yl-1,4-oxazepan-5-one (CID 91016983) is 4-amino-7-methyl-7-propan-2-yl-1,4-oxazepan-5-one.
What is the SMILES notation for 4-amino-7-methyl-7-propan-2-yl-1,4-oxazepan-5-one?
The canonical SMILES for 4-amino-7-methyl-7-propan-2-yl-1,4-oxazepan-5-one is CC(C)C1(C)CC(=O)N(N)CCO1.
What is the InChIKey of 4-amino-7-methyl-7-propan-2-yl-1,4-oxazepan-5-one?
The InChIKey is YEJRKPDVKTZNKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2O2/c1-7(2)9(3)6-8(12)11(10)4-5-13-9/h7H,4-6,10H2,1-3H3.
What are the key properties of 4-amino-7-methyl-7-propan-2-yl-1,4-oxazepan-5-one?
4-amino-7-methyl-7-propan-2-yl-1,4-oxazepan-5-one has a molecular weight of 186.25 g/mol, XLogP of 0.52, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-7-methyl-7-propan-2-yl-1,4-oxazepan-5-one is sourced from PubChem (CID 91016983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).