4-methyl-3,6,8-triphenyl-3,4-dihydropyrido[2,1-c][1,4]oxazin-5-ium-1-one

C27H22NO2+ — CID 3752158

IUPAC4-methyl-3,6,8-triphenyl-3,4-dihydropyrido[2,1-c][1,4]oxazin-5-ium-1-one
SMILESCC1C(c2ccccc2)OC(=O)c2cc(-c3ccccc3)cc(-c3ccccc3)[n+]21
InChIInChI=1S/C27H22NO2/c1-19-26(22-15-9-4-10-16-22)30-27(29)25-18-23(20-11-5-2-6-12-20)17-24(28(19)25)21-13-7-3-8-14-21/h2-19,26H,1H3/q+1
InChIKeyVKGLHVZABRAVJE-UHFFFAOYSA-N
MW392.48 g/mol
LogP5.78
Rot. Bonds3

About 4-methyl-3,6,8-triphenyl-3,4-dihydropyrido[2,1-c][1,4]oxazin-5-ium-1-one

4-methyl-3,6,8-triphenyl-3,4-dihydropyrido[2,1-c][1,4]oxazin-5-ium-1-one (PubChem CID 3752158) has the molecular formula C27H22NO2+ and a molecular weight of 392.48 g/mol. Its IUPAC name is 4-methyl-3,6,8-triphenyl-3,4-dihydropyrido[2,1-c][1,4]oxazin-5-ium-1-one.

Molecular Properties

Compound Name4-methyl-3,6,8-triphenyl-3,4-dihydropyrido[2,1-c][1,4]oxazin-5-ium-1-one
PubChem CID3752158
Molecular FormulaC27H22NO2+
Molecular Weight392.48 g/mol
Exact Mass392.16
IUPAC Name4-methyl-3,6,8-triphenyl-3,4-dihydropyrido[2,1-c][1,4]oxazin-5-ium-1-one
SMILESCC1C(c2ccccc2)OC(=O)c2cc(-c3ccccc3)cc(-c3ccccc3)[n+]21
InChIInChI=1S/C27H22NO2/c1-19-26(22-15-9-4-10-16-22)30-27(29)25-18-23(20-11-5-2-6-12-20)17-24(28(19)25)21-13-7-3-8-14-21/h2-19,26H,1H3/q+1
InChIKeyVKGLHVZABRAVJE-UHFFFAOYSA-N
XLogP5.78
TPSA30.18 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.48
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-3,6,8-triphenyl-3,4-dihydropyrido[2,1-c][1,4]oxazin-5-ium-1-one?
The IUPAC name of 4-methyl-3,6,8-triphenyl-3,4-dihydropyrido[2,1-c][1,4]oxazin-5-ium-1-one (CID 3752158) is 4-methyl-3,6,8-triphenyl-3,4-dihydropyrido[2,1-c][1,4]oxazin-5-ium-1-one.
What is the SMILES notation for 4-methyl-3,6,8-triphenyl-3,4-dihydropyrido[2,1-c][1,4]oxazin-5-ium-1-one?
The canonical SMILES for 4-methyl-3,6,8-triphenyl-3,4-dihydropyrido[2,1-c][1,4]oxazin-5-ium-1-one is CC1C(c2ccccc2)OC(=O)c2cc(-c3ccccc3)cc(-c3ccccc3)[n+]21.
What is the InChIKey of 4-methyl-3,6,8-triphenyl-3,4-dihydropyrido[2,1-c][1,4]oxazin-5-ium-1-one?
The InChIKey is VKGLHVZABRAVJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22NO2/c1-19-26(22-15-9-4-10-16-22)30-27(29)25-18-23(20-11-5-2-6-12-20)17-24(28(19)25)21-13-7-3-8-14-21/h2-19,26H,1H3/q+1.
What are the key properties of 4-methyl-3,6,8-triphenyl-3,4-dihydropyrido[2,1-c][1,4]oxazin-5-ium-1-one?
4-methyl-3,6,8-triphenyl-3,4-dihydropyrido[2,1-c][1,4]oxazin-5-ium-1-one has a molecular weight of 392.48 g/mol, XLogP of 5.78, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3,6,8-triphenyl-3,4-dihydropyrido[2,1-c][1,4]oxazin-5-ium-1-one is sourced from PubChem (CID 3752158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).