1,1-bis(4-methylphenyl)-7-[(4-methylphenyl)methyl]-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazin-3-one

C28H30N2O2 — CID 23121840

IUPAC1,1-bis(4-methylphenyl)-7-[(4-methylphenyl)methyl]-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazin-3-one
SMILESCc1ccc(CN2CCN3C(=O)OC(c4ccc(C)cc4)(c4ccc(C)cc4)C3C2)cc1
InChIInChI=1S/C28H30N2O2/c1-20-4-10-23(11-5-20)18-29-16-17-30-26(19-29)28(32-27(30)31,24-12-6-21(2)7-13-24)25-14-8-22(3)9-15-25/h4-15,26H,16-19H2,1-3H3
InChIKeyFUXZGOOQUNDNCO-UHFFFAOYSA-N
MW426.56 g/mol
LogP5.19
Rot. Bonds4

About 1,1-bis(4-methylphenyl)-7-[(4-methylphenyl)methyl]-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazin-3-one

1,1-bis(4-methylphenyl)-7-[(4-methylphenyl)methyl]-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazin-3-one (PubChem CID 23121840) has the molecular formula C28H30N2O2 and a molecular weight of 426.56 g/mol. Its IUPAC name is 1,1-bis(4-methylphenyl)-7-[(4-methylphenyl)methyl]-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazin-3-one.

Molecular Properties

Compound Name1,1-bis(4-methylphenyl)-7-[(4-methylphenyl)methyl]-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazin-3-one
PubChem CID23121840
Molecular FormulaC28H30N2O2
Molecular Weight426.56 g/mol
Exact Mass426.23
IUPAC Name1,1-bis(4-methylphenyl)-7-[(4-methylphenyl)methyl]-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazin-3-one
SMILESCc1ccc(CN2CCN3C(=O)OC(c4ccc(C)cc4)(c4ccc(C)cc4)C3C2)cc1
InChIInChI=1S/C28H30N2O2/c1-20-4-10-23(11-5-20)18-29-16-17-30-26(19-29)28(32-27(30)31,24-12-6-21(2)7-13-24)25-14-8-22(3)9-15-25/h4-15,26H,16-19H2,1-3H3
InChIKeyFUXZGOOQUNDNCO-UHFFFAOYSA-N
XLogP5.19
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.56
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,1-bis(4-methylphenyl)-7-[(4-methylphenyl)methyl]-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazin-3-one?
The IUPAC name of 1,1-bis(4-methylphenyl)-7-[(4-methylphenyl)methyl]-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazin-3-one (CID 23121840) is 1,1-bis(4-methylphenyl)-7-[(4-methylphenyl)methyl]-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazin-3-one.
What is the SMILES notation for 1,1-bis(4-methylphenyl)-7-[(4-methylphenyl)methyl]-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazin-3-one?
The canonical SMILES for 1,1-bis(4-methylphenyl)-7-[(4-methylphenyl)methyl]-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazin-3-one is Cc1ccc(CN2CCN3C(=O)OC(c4ccc(C)cc4)(c4ccc(C)cc4)C3C2)cc1.
What is the InChIKey of 1,1-bis(4-methylphenyl)-7-[(4-methylphenyl)methyl]-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazin-3-one?
The InChIKey is FUXZGOOQUNDNCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N2O2/c1-20-4-10-23(11-5-20)18-29-16-17-30-26(19-29)28(32-27(30)31,24-12-6-21(2)7-13-24)25-14-8-22(3)9-15-25/h4-15,26H,16-19H2,1-3H3.
What are the key properties of 1,1-bis(4-methylphenyl)-7-[(4-methylphenyl)methyl]-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazin-3-one?
1,1-bis(4-methylphenyl)-7-[(4-methylphenyl)methyl]-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazin-3-one has a molecular weight of 426.56 g/mol, XLogP of 5.19, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-bis(4-methylphenyl)-7-[(4-methylphenyl)methyl]-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazin-3-one is sourced from PubChem (CID 23121840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).