[(3R,3aS)-7-(6-cyano-3-pyridinyl)-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl dibutyl phosphate

C25H30N3O7P — CID 90266362

IUPAC[(3R,3aS)-7-(6-cyano-3-pyridinyl)-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl dibutyl phosphate
SMILESCCCCOP(=O)(OCCCC)OC[C@@H]1OC(=O)N2c3ccc(-c4ccc(C#N)nc4)cc3OC[C@@H]12
InChIInChI=1S/C25H30N3O7P/c1-3-5-11-32-36(30,33-12-6-4-2)34-17-24-22-16-31-23-13-18(19-7-9-20(14-26)27-15-19)8-10-21(23)28(22)25(29)35-24/h7-10,13,15,22,24H,3-6,11-12,16-17H2,1-2H3/t22-,24-/m0/s1
InChIKeyJWNSCUPVTPOSHE-UPVQGACJSA-N
MW515.50 g/mol
LogP5.46
Rot. Bonds12

About [(3R,3aS)-7-(6-cyano-3-pyridinyl)-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl dibutyl phosphate

[(3R,3aS)-7-(6-cyano-3-pyridinyl)-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl dibutyl phosphate (PubChem CID 90266362) has the molecular formula C25H30N3O7P and a molecular weight of 515.50 g/mol. Its IUPAC name is [(3R,3aS)-7-(6-cyano-3-pyridinyl)-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl dibutyl phosphate.

Molecular Properties

Compound Name[(3R,3aS)-7-(6-cyano-3-pyridinyl)-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl dibutyl phosphate
PubChem CID90266362
Molecular FormulaC25H30N3O7P
Molecular Weight515.50 g/mol
Exact Mass515.18
IUPAC Name[(3R,3aS)-7-(6-cyano-3-pyridinyl)-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl dibutyl phosphate
SMILESCCCCOP(=O)(OCCCC)OC[C@@H]1OC(=O)N2c3ccc(-c4ccc(C#N)nc4)cc3OC[C@@H]12
InChIInChI=1S/C25H30N3O7P/c1-3-5-11-32-36(30,33-12-6-4-2)34-17-24-22-16-31-23-13-18(19-7-9-20(14-26)27-15-19)8-10-21(23)28(22)25(29)35-24/h7-10,13,15,22,24H,3-6,11-12,16-17H2,1-2H3/t22-,24-/m0/s1
InChIKeyJWNSCUPVTPOSHE-UPVQGACJSA-N
XLogP5.46
TPSA120.21 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.50
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3R,3aS)-7-(6-cyano-3-pyridinyl)-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl dibutyl phosphate?
The IUPAC name of [(3R,3aS)-7-(6-cyano-3-pyridinyl)-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl dibutyl phosphate (CID 90266362) is [(3R,3aS)-7-(6-cyano-3-pyridinyl)-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl dibutyl phosphate.
What is the SMILES notation for [(3R,3aS)-7-(6-cyano-3-pyridinyl)-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl dibutyl phosphate?
The canonical SMILES for [(3R,3aS)-7-(6-cyano-3-pyridinyl)-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl dibutyl phosphate is CCCCOP(=O)(OCCCC)OC[C@@H]1OC(=O)N2c3ccc(-c4ccc(C#N)nc4)cc3OC[C@@H]12.
What is the InChIKey of [(3R,3aS)-7-(6-cyano-3-pyridinyl)-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl dibutyl phosphate?
The InChIKey is JWNSCUPVTPOSHE-UPVQGACJSA-N. The full InChI is InChI=1S/C25H30N3O7P/c1-3-5-11-32-36(30,33-12-6-4-2)34-17-24-22-16-31-23-13-18(19-7-9-20(14-26)27-15-19)8-10-21(23)28(22)25(29)35-24/h7-10,13,15,22,24H,3-6,11-12,16-17H2,1-2H3/t22-,24-/m0/s1.
What are the key properties of [(3R,3aS)-7-(6-cyano-3-pyridinyl)-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl dibutyl phosphate?
[(3R,3aS)-7-(6-cyano-3-pyridinyl)-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl dibutyl phosphate has a molecular weight of 515.50 g/mol, XLogP of 5.46, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,3aS)-7-(6-cyano-3-pyridinyl)-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl dibutyl phosphate is sourced from PubChem (CID 90266362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).