7-[(4-prop-2-enoxy-3-prop-2-enylphenyl)methyl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one

C19H24N2O3 — CID 131952510

IUPAC7-[(4-prop-2-enoxy-3-prop-2-enylphenyl)methyl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one
SMILESC=CCOc1ccc(CN2CCN3C(=O)OCC3C2)cc1CC=C
InChIInChI=1S/C19H24N2O3/c1-3-5-16-11-15(6-7-18(16)23-10-4-2)12-20-8-9-21-17(13-20)14-24-19(21)22/h3-4,6-7,11,17H,1-2,5,8-10,12-14H2
InChIKeyRPHQYBLSMFDFKF-UHFFFAOYSA-N
MW328.41 g/mol
LogP2.62
Rot. Bonds7

About 7-[(4-prop-2-enoxy-3-prop-2-enylphenyl)methyl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one

7-[(4-prop-2-enoxy-3-prop-2-enylphenyl)methyl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one (PubChem CID 131952510) has the molecular formula C19H24N2O3 and a molecular weight of 328.41 g/mol. Its IUPAC name is 7-[(4-prop-2-enoxy-3-prop-2-enylphenyl)methyl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one.

Molecular Properties

Compound Name7-[(4-prop-2-enoxy-3-prop-2-enylphenyl)methyl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one
PubChem CID131952510
Molecular FormulaC19H24N2O3
Molecular Weight328.41 g/mol
Exact Mass328.18
IUPAC Name7-[(4-prop-2-enoxy-3-prop-2-enylphenyl)methyl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one
SMILESC=CCOc1ccc(CN2CCN3C(=O)OCC3C2)cc1CC=C
InChIInChI=1S/C19H24N2O3/c1-3-5-16-11-15(6-7-18(16)23-10-4-2)12-20-8-9-21-17(13-20)14-24-19(21)22/h3-4,6-7,11,17H,1-2,5,8-10,12-14H2
InChIKeyRPHQYBLSMFDFKF-UHFFFAOYSA-N
XLogP2.62
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[(4-prop-2-enoxy-3-prop-2-enylphenyl)methyl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one?
The IUPAC name of 7-[(4-prop-2-enoxy-3-prop-2-enylphenyl)methyl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one (CID 131952510) is 7-[(4-prop-2-enoxy-3-prop-2-enylphenyl)methyl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one.
What is the SMILES notation for 7-[(4-prop-2-enoxy-3-prop-2-enylphenyl)methyl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one?
The canonical SMILES for 7-[(4-prop-2-enoxy-3-prop-2-enylphenyl)methyl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one is C=CCOc1ccc(CN2CCN3C(=O)OCC3C2)cc1CC=C.
What is the InChIKey of 7-[(4-prop-2-enoxy-3-prop-2-enylphenyl)methyl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one?
The InChIKey is RPHQYBLSMFDFKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O3/c1-3-5-16-11-15(6-7-18(16)23-10-4-2)12-20-8-9-21-17(13-20)14-24-19(21)22/h3-4,6-7,11,17H,1-2,5,8-10,12-14H2.
What are the key properties of 7-[(4-prop-2-enoxy-3-prop-2-enylphenyl)methyl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one?
7-[(4-prop-2-enoxy-3-prop-2-enylphenyl)methyl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one has a molecular weight of 328.41 g/mol, XLogP of 2.62, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-prop-2-enoxy-3-prop-2-enylphenyl)methyl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one is sourced from PubChem (CID 131952510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).