6-methyl-4-[1-[5-(phosphanyloxymethyl)oxolan-2-yl]propan-2-yl]-3,4-dihydroazepine-2,7-dione

C15H24NO4P — CID 123174553

IUPAC6-methyl-4-[1-[5-(phosphanyloxymethyl)oxolan-2-yl]propan-2-yl]-3,4-dihydroazepine-2,7-dione
SMILESCC1=CC(C(C)CC2CCC(COP)O2)CC(=O)NC1=O
InChIInChI=1S/C15H24NO4P/c1-9(6-12-3-4-13(20-12)8-19-21)11-5-10(2)15(18)16-14(17)7-11/h5,9,11-13H,3-4,6-8,21H2,1-2H3,(H,16,17,18)
InChIKeyWDDFQRUTLOCFJG-UHFFFAOYSA-N
MW313.33 g/mol
LogP1.98
Rot. Bonds5

About 6-methyl-4-[1-[5-(phosphanyloxymethyl)oxolan-2-yl]propan-2-yl]-3,4-dihydroazepine-2,7-dione

6-methyl-4-[1-[5-(phosphanyloxymethyl)oxolan-2-yl]propan-2-yl]-3,4-dihydroazepine-2,7-dione (PubChem CID 123174553) has the molecular formula C15H24NO4P and a molecular weight of 313.33 g/mol. Its IUPAC name is 6-methyl-4-[1-[5-(phosphanyloxymethyl)oxolan-2-yl]propan-2-yl]-3,4-dihydroazepine-2,7-dione.

Molecular Properties

Compound Name6-methyl-4-[1-[5-(phosphanyloxymethyl)oxolan-2-yl]propan-2-yl]-3,4-dihydroazepine-2,7-dione
PubChem CID123174553
Molecular FormulaC15H24NO4P
Molecular Weight313.33 g/mol
Exact Mass313.14
IUPAC Name6-methyl-4-[1-[5-(phosphanyloxymethyl)oxolan-2-yl]propan-2-yl]-3,4-dihydroazepine-2,7-dione
SMILESCC1=CC(C(C)CC2CCC(COP)O2)CC(=O)NC1=O
InChIInChI=1S/C15H24NO4P/c1-9(6-12-3-4-13(20-12)8-19-21)11-5-10(2)15(18)16-14(17)7-11/h5,9,11-13H,3-4,6-8,21H2,1-2H3,(H,16,17,18)
InChIKeyWDDFQRUTLOCFJG-UHFFFAOYSA-N
XLogP1.98
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.33
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-4-[1-[5-(phosphanyloxymethyl)oxolan-2-yl]propan-2-yl]-3,4-dihydroazepine-2,7-dione?
The IUPAC name of 6-methyl-4-[1-[5-(phosphanyloxymethyl)oxolan-2-yl]propan-2-yl]-3,4-dihydroazepine-2,7-dione (CID 123174553) is 6-methyl-4-[1-[5-(phosphanyloxymethyl)oxolan-2-yl]propan-2-yl]-3,4-dihydroazepine-2,7-dione.
What is the SMILES notation for 6-methyl-4-[1-[5-(phosphanyloxymethyl)oxolan-2-yl]propan-2-yl]-3,4-dihydroazepine-2,7-dione?
The canonical SMILES for 6-methyl-4-[1-[5-(phosphanyloxymethyl)oxolan-2-yl]propan-2-yl]-3,4-dihydroazepine-2,7-dione is CC1=CC(C(C)CC2CCC(COP)O2)CC(=O)NC1=O.
What is the InChIKey of 6-methyl-4-[1-[5-(phosphanyloxymethyl)oxolan-2-yl]propan-2-yl]-3,4-dihydroazepine-2,7-dione?
The InChIKey is WDDFQRUTLOCFJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24NO4P/c1-9(6-12-3-4-13(20-12)8-19-21)11-5-10(2)15(18)16-14(17)7-11/h5,9,11-13H,3-4,6-8,21H2,1-2H3,(H,16,17,18).
What are the key properties of 6-methyl-4-[1-[5-(phosphanyloxymethyl)oxolan-2-yl]propan-2-yl]-3,4-dihydroazepine-2,7-dione?
6-methyl-4-[1-[5-(phosphanyloxymethyl)oxolan-2-yl]propan-2-yl]-3,4-dihydroazepine-2,7-dione has a molecular weight of 313.33 g/mol, XLogP of 1.98, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-4-[1-[5-(phosphanyloxymethyl)oxolan-2-yl]propan-2-yl]-3,4-dihydroazepine-2,7-dione is sourced from PubChem (CID 123174553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).