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

C27H22BF4NO2 — CID 13400542

IUPAC4-methyl-3,6,8-triphenyl-3,4-dihydropyrido[2,1-c][1,4]oxazin-5-ium-1-one tetrafluoroborate
SMILESCC1C(c2ccccc2)OC(=O)c2cc(-c3ccccc3)cc(-c3ccccc3)[n+]21.F[B-](F)(F)F
InChIInChI=1S/C27H22NO2.BF4/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;2-1(3,4)5/h2-19,26H,1H3;/q+1;-1
InChIKeyILBMFAOCTILDQV-UHFFFAOYSA-N
MW479.28 g/mol
LogP7.08
Rot. Bonds3

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

4-methyl-3,6,8-triphenyl-3,4-dihydropyrido[2,1-c][1,4]oxazin-5-ium-1-one tetrafluoroborate (PubChem CID 13400542) has the molecular formula C27H22BF4NO2 and a molecular weight of 479.28 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 tetrafluoroborate.

Molecular Properties

Compound Name4-methyl-3,6,8-triphenyl-3,4-dihydropyrido[2,1-c][1,4]oxazin-5-ium-1-one tetrafluoroborate
PubChem CID13400542
Molecular FormulaC27H22BF4NO2
Molecular Weight479.28 g/mol
Exact Mass479.17
IUPAC Name4-methyl-3,6,8-triphenyl-3,4-dihydropyrido[2,1-c][1,4]oxazin-5-ium-1-one tetrafluoroborate
SMILESCC1C(c2ccccc2)OC(=O)c2cc(-c3ccccc3)cc(-c3ccccc3)[n+]21.F[B-](F)(F)F
InChIInChI=1S/C27H22NO2.BF4/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;2-1(3,4)5/h2-19,26H,1H3;/q+1;-1
InChIKeyILBMFAOCTILDQV-UHFFFAOYSA-N
XLogP7.08
TPSA30.18 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.28
LogP ≤ 57.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-methyl-3,6,8-triphenyl-3,4-dihydropyrido[2,1-c][1,4]oxazin-5-ium-1-one
CID 3752158
N-ethyl-2,4,6-triphenylpyridin-1-ium-1-amine tetrafluoroborate
CID 15580043
2-(2,4,6-triphenylpyridin-1-ium-1-yl)ethanol tetrafluoroborate
CID 11070211
1-octyl-2,4,6-triphenylpyridin-1-ium tetrafluoroborate
CID 12564811
2-(2-chlorophenyl)-3,5,7-triphenyl-2,3-dihydro-[1,3]oxazolo[3,2-a]pyridin-4-ium
CID 3638628
carbanide;1-methyl-2,4,6-triphenylpyridin-1-ium
CID 160651520
1-(1-chloro-1-phenylpropan-2-yl)-2,4,6-triphenylpyridin-1-ium tetrafluoroborate
CID 13400524
2,4,6-triphenyl-1-(2,4,6-trimethylphenyl)pyridin-1-ium tetrafluoroborate
CID 44888468
2,4,6-triphenyl-1-(2-phenylsulfanylethyl)pyridin-1-ium tetrafluoroborate
CID 13113563
2,4,6-triphenyl-N-prop-2-enylpyridin-1-ium-1-amine tetrafluoroborate
CID 15580033
methyl 2-(2,4,6-triphenylpyridin-1-ium-1-yl)propanoate tetrafluoroborate
CID 12035326
(3R)-3-(2,4,6-triphenylpyridin-1-ium-1-yl)thiolane 1,1-dioxide
CID 2323744

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 tetrafluoroborate?
The IUPAC name of 4-methyl-3,6,8-triphenyl-3,4-dihydropyrido[2,1-c][1,4]oxazin-5-ium-1-one tetrafluoroborate (CID 13400542) is 4-methyl-3,6,8-triphenyl-3,4-dihydropyrido[2,1-c][1,4]oxazin-5-ium-1-one tetrafluoroborate.
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 tetrafluoroborate?
The canonical SMILES for 4-methyl-3,6,8-triphenyl-3,4-dihydropyrido[2,1-c][1,4]oxazin-5-ium-1-one tetrafluoroborate is CC1C(c2ccccc2)OC(=O)c2cc(-c3ccccc3)cc(-c3ccccc3)[n+]21.F[B-](F)(F)F.
What is the InChIKey of 4-methyl-3,6,8-triphenyl-3,4-dihydropyrido[2,1-c][1,4]oxazin-5-ium-1-one tetrafluoroborate?
The InChIKey is ILBMFAOCTILDQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22NO2.BF4/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;2-1(3,4)5/h2-19,26H,1H3;/q+1;-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 tetrafluoroborate?
4-methyl-3,6,8-triphenyl-3,4-dihydropyrido[2,1-c][1,4]oxazin-5-ium-1-one tetrafluoroborate has a molecular weight of 479.28 g/mol, XLogP of 7.08, 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 tetrafluoroborate is sourced from PubChem (CID 13400542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).