3-(7-ethyl-9,11-difluoro-2-methoxy-7-methylbenzo[a]quinolizin-5-ium-6-ylidene)-6-methylimidazo[1,5-c][1,3]oxazol-6-ium-1-one

C23H21F2N3O3+2 — CID 90960140

About 3-(7-ethyl-9,11-difluoro-2-methoxy-7-methylbenzo[a]quinolizin-5-ium-6-ylidene)-6-methylimidazo[1,5-c][1,3]oxazol-6-ium-1-one

3-(7-ethyl-9,11-difluoro-2-methoxy-7-methylbenzo[a]quinolizin-5-ium-6-ylidene)-6-methylimidazo[1,5-c][1,3]oxazol-6-ium-1-one (PubChem CID 90960140) has the molecular formula C23H21F2N3O3+2 and a molecular weight of 425.44 g/mol. Its IUPAC name is 3-(7-ethyl-9,11-difluoro-2-methoxy-7-methylbenzo[a]quinolizin-5-ium-6-ylidene)-6-methylimidazo[1,5-c][1,3]oxazol-6-ium-1-one.

Molecular Properties

• Compound Name: 3-(7-ethyl-9,11-difluoro-2-methoxy-7-methylbenzo[a]quinolizin-5-ium-6-ylidene)-6-methylimidazo[1,5-c][1,3]oxazol-6-ium-1-one
• PubChem CID: 90960140
• Molecular Formula: C23H21F2N3O3+2
• Molecular Weight: 425.44 g/mol
• Exact Mass: 425.15
• IUPAC Name: 3-(7-ethyl-9,11-difluoro-2-methoxy-7-methylbenzo[a]quinolizin-5-ium-6-ylidene)-6-methylimidazo[1,5-c][1,3]oxazol-6-ium-1-one
• SMILES: CCC1(C)C(=c2oc(=O)c3c[n+](C)cn23)[n+]2ccc(OC)cc2-c2c(F)cc(F)cc21
• InChI: InChI=1S/C23H21F2N3O3/c1-5-23(2)15-8-13(24)9-16(25)19(15)17-10-14(30-4)6-7-27(17)20(23)21-28-12-26(3)11-18(28)22(29)31-21/h6-12H,5H2,1-4H3/q+2
• InChIKey: ZZCPHLCHTSZKEW-UHFFFAOYSA-N
• XLogP: 2.02
• TPSA: 51.61 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	425.44
LogP ≤ 5	2.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(7-ethyl-9,11-difluoro-2-methoxy-7-methylbenzo[a]quinolizin-5-ium-6-ylidene)-6-methylimidazo[1,5-c][1,3]oxazol-6-ium-1-one?

The IUPAC name of 3-(7-ethyl-9,11-difluoro-2-methoxy-7-methylbenzo[a]quinolizin-5-ium-6-ylidene)-6-methylimidazo[1,5-c][1,3]oxazol-6-ium-1-one (CID 90960140) is 3-(7-ethyl-9,11-difluoro-2-methoxy-7-methylbenzo[a]quinolizin-5-ium-6-ylidene)-6-methylimidazo[1,5-c][1,3]oxazol-6-ium-1-one.

What is the SMILES notation for 3-(7-ethyl-9,11-difluoro-2-methoxy-7-methylbenzo[a]quinolizin-5-ium-6-ylidene)-6-methylimidazo[1,5-c][1,3]oxazol-6-ium-1-one?

The canonical SMILES for 3-(7-ethyl-9,11-difluoro-2-methoxy-7-methylbenzo[a]quinolizin-5-ium-6-ylidene)-6-methylimidazo[1,5-c][1,3]oxazol-6-ium-1-one is CCC1(C)C(=c2oc(=O)c3c[n+](C)cn23)[n+]2ccc(OC)cc2-c2c(F)cc(F)cc21.

What is the InChIKey of 3-(7-ethyl-9,11-difluoro-2-methoxy-7-methylbenzo[a]quinolizin-5-ium-6-ylidene)-6-methylimidazo[1,5-c][1,3]oxazol-6-ium-1-one?

The InChIKey is ZZCPHLCHTSZKEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F2N3O3/c1-5-23(2)15-8-13(24)9-16(25)19(15)17-10-14(30-4)6-7-27(17)20(23)21-28-12-26(3)11-18(28)22(29)31-21/h6-12H,5H2,1-4H3/q+2.

What are the key properties of 3-(7-ethyl-9,11-difluoro-2-methoxy-7-methylbenzo[a]quinolizin-5-ium-6-ylidene)-6-methylimidazo[1,5-c][1,3]oxazol-6-ium-1-one?

3-(7-ethyl-9,11-difluoro-2-methoxy-7-methylbenzo[a]quinolizin-5-ium-6-ylidene)-6-methylimidazo[1,5-c][1,3]oxazol-6-ium-1-one has a molecular weight of 425.44 g/mol, XLogP of 2.02, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(7-ethyl-9,11-difluoro-2-methoxy-7-methylbenzo[a]quinolizin-5-ium-6-ylidene)-6-methylimidazo[1,5-c][1,3]oxazol-6-ium-1-one is sourced from PubChem (CID 90960140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).