1-(2-diethoxyphosphorylacetyl)-3,4-dihydro-2H-azepin-7-one

C12H20NO5P — CID 169450933

IUPAC1-(2-diethoxyphosphorylacetyl)-3,4-dihydro-2H-azepin-7-one
SMILESCCOP(=O)(CC(=O)N1CCCC=CC1=O)OCC
InChIInChI=1S/C12H20NO5P/c1-3-17-19(16,18-4-2)10-12(15)13-9-7-5-6-8-11(13)14/h6,8H,3-5,7,9-10H2,1-2H3
InChIKeyLEJXPOHCLLJULR-UHFFFAOYSA-N
MW289.27 g/mol
LogP1.96
Rot. Bonds6

About 1-(2-diethoxyphosphorylacetyl)-3,4-dihydro-2H-azepin-7-one

1-(2-diethoxyphosphorylacetyl)-3,4-dihydro-2H-azepin-7-one (PubChem CID 169450933) has the molecular formula C12H20NO5P and a molecular weight of 289.27 g/mol. Its IUPAC name is 1-(2-diethoxyphosphorylacetyl)-3,4-dihydro-2H-azepin-7-one.

Molecular Properties

Compound Name1-(2-diethoxyphosphorylacetyl)-3,4-dihydro-2H-azepin-7-one
PubChem CID169450933
Molecular FormulaC12H20NO5P
Molecular Weight289.27 g/mol
Exact Mass289.11
IUPAC Name1-(2-diethoxyphosphorylacetyl)-3,4-dihydro-2H-azepin-7-one
SMILESCCOP(=O)(CC(=O)N1CCCC=CC1=O)OCC
InChIInChI=1S/C12H20NO5P/c1-3-17-19(16,18-4-2)10-12(15)13-9-7-5-6-8-11(13)14/h6,8H,3-5,7,9-10H2,1-2H3
InChIKeyLEJXPOHCLLJULR-UHFFFAOYSA-N
XLogP1.96
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.27
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(2-diethoxyphosphorylacetyl)-3,4-dihydro-2H-azepin-7-one?
The IUPAC name of 1-(2-diethoxyphosphorylacetyl)-3,4-dihydro-2H-azepin-7-one (CID 169450933) is 1-(2-diethoxyphosphorylacetyl)-3,4-dihydro-2H-azepin-7-one.
What is the SMILES notation for 1-(2-diethoxyphosphorylacetyl)-3,4-dihydro-2H-azepin-7-one?
The canonical SMILES for 1-(2-diethoxyphosphorylacetyl)-3,4-dihydro-2H-azepin-7-one is CCOP(=O)(CC(=O)N1CCCC=CC1=O)OCC.
What is the InChIKey of 1-(2-diethoxyphosphorylacetyl)-3,4-dihydro-2H-azepin-7-one?
The InChIKey is LEJXPOHCLLJULR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20NO5P/c1-3-17-19(16,18-4-2)10-12(15)13-9-7-5-6-8-11(13)14/h6,8H,3-5,7,9-10H2,1-2H3.
What are the key properties of 1-(2-diethoxyphosphorylacetyl)-3,4-dihydro-2H-azepin-7-one?
1-(2-diethoxyphosphorylacetyl)-3,4-dihydro-2H-azepin-7-one has a molecular weight of 289.27 g/mol, XLogP of 1.96, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-diethoxyphosphorylacetyl)-3,4-dihydro-2H-azepin-7-one is sourced from PubChem (CID 169450933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).