1-dimethoxyphosphorylazepane

C8H18NO3P — CID 23277943

IUPAC1-dimethoxyphosphorylazepane
SMILESCOP(=O)(OC)N1CCCCCC1
InChIInChI=1S/C8H18NO3P/c1-11-13(10,12-2)9-7-5-3-4-6-8-9/h3-8H2,1-2H3
InChIKeyLHBZJYSXDHKJQA-UHFFFAOYSA-N
MW207.21 g/mol
LogP2.26
Rot. Bonds3

About 1-dimethoxyphosphorylazepane

1-dimethoxyphosphorylazepane (PubChem CID 23277943) has the molecular formula C8H18NO3P and a molecular weight of 207.21 g/mol. Its IUPAC name is 1-dimethoxyphosphorylazepane.

Molecular Properties

Compound Name1-dimethoxyphosphorylazepane
PubChem CID23277943
Molecular FormulaC8H18NO3P
Molecular Weight207.21 g/mol
Exact Mass207.10
IUPAC Name1-dimethoxyphosphorylazepane
SMILESCOP(=O)(OC)N1CCCCCC1
InChIInChI=1S/C8H18NO3P/c1-11-13(10,12-2)9-7-5-3-4-6-8-9/h3-8H2,1-2H3
InChIKeyLHBZJYSXDHKJQA-UHFFFAOYSA-N
XLogP2.26
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.21
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-dimethoxyphosphorylazepane?
The IUPAC name of 1-dimethoxyphosphorylazepane (CID 23277943) is 1-dimethoxyphosphorylazepane.
What is the SMILES notation for 1-dimethoxyphosphorylazepane?
The canonical SMILES for 1-dimethoxyphosphorylazepane is COP(=O)(OC)N1CCCCCC1.
What is the InChIKey of 1-dimethoxyphosphorylazepane?
The InChIKey is LHBZJYSXDHKJQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18NO3P/c1-11-13(10,12-2)9-7-5-3-4-6-8-9/h3-8H2,1-2H3.
What are the key properties of 1-dimethoxyphosphorylazepane?
1-dimethoxyphosphorylazepane has a molecular weight of 207.21 g/mol, XLogP of 2.26, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-dimethoxyphosphorylazepane is sourced from PubChem (CID 23277943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).