6-(6,6-diethyl-9,11-difluoro-7H-benzo[a]quinolizin-5-ium-7-yl)-5,6-dihydro-2H-imidazo[5,1-c][1,4]oxazin-4-ium-8-one

C23H23F2N3O2+2 — CID 91565003

IUPAC6-(6,6-diethyl-9,11-difluoro-7H-benzo[a]quinolizin-5-ium-7-yl)-5,6-dihydro-2H-imidazo[5,1-c][1,4]oxazin-4-ium-8-one
SMILESCCC1(CC)C(C2C[n+]3c[nH]cc3C(=O)O2)c2cc(F)cc(F)c2-c2cccc[n+]21
InChIInChI=1S/C23H22F2N3O2/c1-3-23(4-2)21(19-12-27-13-26-11-18(27)22(29)30-19)15-9-14(24)10-16(25)20(15)17-7-5-6-8-28(17)23/h5-11,13,19,21H,3-4,12H2,1-2H3/q+1/p+1
InChIKeyOTFLSZSTEJMRKF-UHFFFAOYSA-O
MW411.45 g/mol
LogP3.39
Rot. Bonds3

About 6-(6,6-diethyl-9,11-difluoro-7H-benzo[a]quinolizin-5-ium-7-yl)-5,6-dihydro-2H-imidazo[5,1-c][1,4]oxazin-4-ium-8-one

6-(6,6-diethyl-9,11-difluoro-7H-benzo[a]quinolizin-5-ium-7-yl)-5,6-dihydro-2H-imidazo[5,1-c][1,4]oxazin-4-ium-8-one (PubChem CID 91565003) has the molecular formula C23H23F2N3O2+2 and a molecular weight of 411.45 g/mol. Its IUPAC name is 6-(6,6-diethyl-9,11-difluoro-7H-benzo[a]quinolizin-5-ium-7-yl)-5,6-dihydro-2H-imidazo[5,1-c][1,4]oxazin-4-ium-8-one.

Molecular Properties

Compound Name6-(6,6-diethyl-9,11-difluoro-7H-benzo[a]quinolizin-5-ium-7-yl)-5,6-dihydro-2H-imidazo[5,1-c][1,4]oxazin-4-ium-8-one
PubChem CID91565003
Molecular FormulaC23H23F2N3O2+2
Molecular Weight411.45 g/mol
Exact Mass411.17
IUPAC Name6-(6,6-diethyl-9,11-difluoro-7H-benzo[a]quinolizin-5-ium-7-yl)-5,6-dihydro-2H-imidazo[5,1-c][1,4]oxazin-4-ium-8-one
SMILESCCC1(CC)C(C2C[n+]3c[nH]cc3C(=O)O2)c2cc(F)cc(F)c2-c2cccc[n+]21
InChIInChI=1S/C23H22F2N3O2/c1-3-23(4-2)21(19-12-27-13-26-11-18(27)22(29)30-19)15-9-14(24)10-16(25)20(15)17-7-5-6-8-28(17)23/h5-11,13,19,21H,3-4,12H2,1-2H3/q+1/p+1
InChIKeyOTFLSZSTEJMRKF-UHFFFAOYSA-O
XLogP3.39
TPSA49.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.45
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 6-(6,6-diethyl-9,11-difluoro-7H-benzo[a]quinolizin-5-ium-7-yl)-5,6-dihydro-2H-imidazo[5,1-c][1,4]oxazin-4-ium-8-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-(6,6-diethyl-9,11-difluoro-7H-benzo[a]quinolizin-5-ium-7-yl)-5,6-dihydro-2H-imidazo[5,1-c][1,4]oxazin-4-ium-8-one?
The IUPAC name of 6-(6,6-diethyl-9,11-difluoro-7H-benzo[a]quinolizin-5-ium-7-yl)-5,6-dihydro-2H-imidazo[5,1-c][1,4]oxazin-4-ium-8-one (CID 91565003) is 6-(6,6-diethyl-9,11-difluoro-7H-benzo[a]quinolizin-5-ium-7-yl)-5,6-dihydro-2H-imidazo[5,1-c][1,4]oxazin-4-ium-8-one.
What is the SMILES notation for 6-(6,6-diethyl-9,11-difluoro-7H-benzo[a]quinolizin-5-ium-7-yl)-5,6-dihydro-2H-imidazo[5,1-c][1,4]oxazin-4-ium-8-one?
The canonical SMILES for 6-(6,6-diethyl-9,11-difluoro-7H-benzo[a]quinolizin-5-ium-7-yl)-5,6-dihydro-2H-imidazo[5,1-c][1,4]oxazin-4-ium-8-one is CCC1(CC)C(C2C[n+]3c[nH]cc3C(=O)O2)c2cc(F)cc(F)c2-c2cccc[n+]21.
What is the InChIKey of 6-(6,6-diethyl-9,11-difluoro-7H-benzo[a]quinolizin-5-ium-7-yl)-5,6-dihydro-2H-imidazo[5,1-c][1,4]oxazin-4-ium-8-one?
The InChIKey is OTFLSZSTEJMRKF-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H22F2N3O2/c1-3-23(4-2)21(19-12-27-13-26-11-18(27)22(29)30-19)15-9-14(24)10-16(25)20(15)17-7-5-6-8-28(17)23/h5-11,13,19,21H,3-4,12H2,1-2H3/q+1/p+1.
What are the key properties of 6-(6,6-diethyl-9,11-difluoro-7H-benzo[a]quinolizin-5-ium-7-yl)-5,6-dihydro-2H-imidazo[5,1-c][1,4]oxazin-4-ium-8-one?
6-(6,6-diethyl-9,11-difluoro-7H-benzo[a]quinolizin-5-ium-7-yl)-5,6-dihydro-2H-imidazo[5,1-c][1,4]oxazin-4-ium-8-one has a molecular weight of 411.45 g/mol, XLogP of 3.39, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(6,6-diethyl-9,11-difluoro-7H-benzo[a]quinolizin-5-ium-7-yl)-5,6-dihydro-2H-imidazo[5,1-c][1,4]oxazin-4-ium-8-one is sourced from PubChem (CID 91565003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).