6-ethyl-9,11-difluoro-2-hexyl-1',6-dimethyl-10-(trifluoromethyl)spiro[benzo[a]quinolizin-5-ium-7,5'-imidazo[1,2-c][1,3]oxazol-1-ium]-7'-one

C28H30F5N3O2+2 — CID 91240005

IUPAC6-ethyl-9,11-difluoro-2-hexyl-1',6-dimethyl-10-(trifluoromethyl)spiro[benzo[a]quinolizin-5-ium-7,5'-imidazo[1,2-c][1,3]oxazol-1-ium]-7'-one
SMILESCCCCCCc1cc[n+]2c(c1)-c1c(cc(F)c(C(F)(F)F)c1F)C1(OC(=O)c3n1cc[n+]3C)C2(C)CC
InChIInChI=1S/C28H30F5N3O2/c1-5-7-8-9-10-17-11-12-35-20(15-17)21-18(16-19(29)22(23(21)30)28(31,32)33)27(26(35,3)6-2)36-14-13-34(4)24(36)25(37)38-27/h11-16H,5-10H2,1-4H3/q+2
InChIKeyZVNLOMZFAZNGIR-UHFFFAOYSA-N
MW535.56 g/mol
LogP5.70
Rot. Bonds6

About 6-ethyl-9,11-difluoro-2-hexyl-1',6-dimethyl-10-(trifluoromethyl)spiro[benzo[a]quinolizin-5-ium-7,5'-imidazo[1,2-c][1,3]oxazol-1-ium]-7'-one

6-ethyl-9,11-difluoro-2-hexyl-1',6-dimethyl-10-(trifluoromethyl)spiro[benzo[a]quinolizin-5-ium-7,5'-imidazo[1,2-c][1,3]oxazol-1-ium]-7'-one (PubChem CID 91240005) has the molecular formula C28H30F5N3O2+2 and a molecular weight of 535.56 g/mol. Its IUPAC name is 6-ethyl-9,11-difluoro-2-hexyl-1',6-dimethyl-10-(trifluoromethyl)spiro[benzo[a]quinolizin-5-ium-7,5'-imidazo[1,2-c][1,3]oxazol-1-ium]-7'-one.

Molecular Properties

Compound Name6-ethyl-9,11-difluoro-2-hexyl-1',6-dimethyl-10-(trifluoromethyl)spiro[benzo[a]quinolizin-5-ium-7,5'-imidazo[1,2-c][1,3]oxazol-1-ium]-7'-one
PubChem CID91240005
Molecular FormulaC28H30F5N3O2+2
Molecular Weight535.56 g/mol
Exact Mass535.22
IUPAC Name6-ethyl-9,11-difluoro-2-hexyl-1',6-dimethyl-10-(trifluoromethyl)spiro[benzo[a]quinolizin-5-ium-7,5'-imidazo[1,2-c][1,3]oxazol-1-ium]-7'-one
SMILESCCCCCCc1cc[n+]2c(c1)-c1c(cc(F)c(C(F)(F)F)c1F)C1(OC(=O)c3n1cc[n+]3C)C2(C)CC
InChIInChI=1S/C28H30F5N3O2/c1-5-7-8-9-10-17-11-12-35-20(15-17)21-18(16-19(29)22(23(21)30)28(31,32)33)27(26(35,3)6-2)36-14-13-34(4)24(36)25(37)38-27/h11-16H,5-10H2,1-4H3/q+2
InChIKeyZVNLOMZFAZNGIR-UHFFFAOYSA-N
XLogP5.70
TPSA38.99 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.56
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 6-ethyl-9,11-difluoro-2-hexyl-1',6-dimethyl-10-(trifluoromethyl)spiro[benzo[a]quinolizin-5-ium-7,5'-imidazo[1,2-c][1,3]oxazol-1-ium]-7'-one 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

(5S)-5-[(3,4-dimethylphenyl)methoxymethyl]-2-(4-fluorophenyl)-3-pyridin-4-yl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazole
CID 10202780
(5S)-5-[(2,5-dimethylphenyl)methoxymethyl]-2-(4-fluorophenyl)-3-pyridin-4-yl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazole
CID 10224397
5-[(3,4-dimethylphenyl)methoxymethyl]-2-(4-fluorophenyl)-3-pyridin-4-yl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazole
CID 71132098
5-[(2,5-dimethylphenyl)methoxymethyl]-2-(4-fluorophenyl)-3-pyridin-4-yl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazole
CID 71132648
5-[6,6-Diethyl-9,11-difluoro-10-(trifluoromethyl)benzo[a]quinolizin-5-ium-7-ylidene]-1-methylimidazo[1,2-c][1,3]oxazol-1-ium-7-one
CID 90745095
3-[6,6-Diethyl-9,11-difluoro-2-methyl-10-(trifluoromethyl)benzo[a]quinolizin-5-ium-7-ylidene]-5-methylimidazo[1,5-c][1,3]oxazol-6-ium-1-one
CID 90758733
5-[9,11-Difluoro-2,6-dimethyl-6-propyl-10-(trifluoromethyl)benzo[a]quinolizin-5-ium-7-ylidene]-1,2-dimethylimidazo[1,2-c][1,3]oxazol-1-ium-7-one
CID 90765014
2,4-Diethyl-7,9-difluoro-13-methoxy-5',6'-dimethyl-8-(trifluoromethyl)spiro[1-azoniatetracyclo[9.4.0.02,4.05,10]pentadeca-1(11),5,7,9,12,14-hexaene-3,3'-imidazo[1,5-c][1,3]oxazol-6-ium]-1'-one
CID 90875972
6-[6,6-diethyl-9,11-difluoro-2-hexyl-10-(trifluoromethyl)-7H-benzo[a]quinolizin-5-ium-7-yl]-2,3-dimethyl-5,6-dihydroimidazo[5,1-c][1,4]oxazin-2-ium-8-one
CID 90896397
3-[6-Ethyl-9,11-difluoro-6-propyl-10-(trifluoromethyl)benzo[a]quinolizin-5-ium-7-ylidene]-6-methylimidazo[1,5-c][1,3]oxazol-6-ium-1-one
CID 90954619
2,4-Diethyl-7,9-difluoro-6',13-dimethyl-8-(trifluoromethyl)spiro[1-azoniatetracyclo[9.4.0.02,4.05,10]pentadeca-1(11),5,7,9,12,14-hexaene-3,3'-imidazo[1,5-c][1,3]oxazol-6-ium]-1'-one
CID 90984730
3-[6,6-Diethyl-9,11-difluoro-2-methyl-10-(trifluoromethyl)benzo[a]quinolizin-5-ium-7-ylidene]imidazo[1,5-c][1,3]oxazol-6-ium-1-one
CID 91016330

Frequently Asked Questions

What is the IUPAC name of 6-ethyl-9,11-difluoro-2-hexyl-1',6-dimethyl-10-(trifluoromethyl)spiro[benzo[a]quinolizin-5-ium-7,5'-imidazo[1,2-c][1,3]oxazol-1-ium]-7'-one?
The IUPAC name of 6-ethyl-9,11-difluoro-2-hexyl-1',6-dimethyl-10-(trifluoromethyl)spiro[benzo[a]quinolizin-5-ium-7,5'-imidazo[1,2-c][1,3]oxazol-1-ium]-7'-one (CID 91240005) is 6-ethyl-9,11-difluoro-2-hexyl-1',6-dimethyl-10-(trifluoromethyl)spiro[benzo[a]quinolizin-5-ium-7,5'-imidazo[1,2-c][1,3]oxazol-1-ium]-7'-one.
What is the SMILES notation for 6-ethyl-9,11-difluoro-2-hexyl-1',6-dimethyl-10-(trifluoromethyl)spiro[benzo[a]quinolizin-5-ium-7,5'-imidazo[1,2-c][1,3]oxazol-1-ium]-7'-one?
The canonical SMILES for 6-ethyl-9,11-difluoro-2-hexyl-1',6-dimethyl-10-(trifluoromethyl)spiro[benzo[a]quinolizin-5-ium-7,5'-imidazo[1,2-c][1,3]oxazol-1-ium]-7'-one is CCCCCCc1cc[n+]2c(c1)-c1c(cc(F)c(C(F)(F)F)c1F)C1(OC(=O)c3n1cc[n+]3C)C2(C)CC.
What is the InChIKey of 6-ethyl-9,11-difluoro-2-hexyl-1',6-dimethyl-10-(trifluoromethyl)spiro[benzo[a]quinolizin-5-ium-7,5'-imidazo[1,2-c][1,3]oxazol-1-ium]-7'-one?
The InChIKey is ZVNLOMZFAZNGIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F5N3O2/c1-5-7-8-9-10-17-11-12-35-20(15-17)21-18(16-19(29)22(23(21)30)28(31,32)33)27(26(35,3)6-2)36-14-13-34(4)24(36)25(37)38-27/h11-16H,5-10H2,1-4H3/q+2.
What are the key properties of 6-ethyl-9,11-difluoro-2-hexyl-1',6-dimethyl-10-(trifluoromethyl)spiro[benzo[a]quinolizin-5-ium-7,5'-imidazo[1,2-c][1,3]oxazol-1-ium]-7'-one?
6-ethyl-9,11-difluoro-2-hexyl-1',6-dimethyl-10-(trifluoromethyl)spiro[benzo[a]quinolizin-5-ium-7,5'-imidazo[1,2-c][1,3]oxazol-1-ium]-7'-one has a molecular weight of 535.56 g/mol, XLogP of 5.70, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-9,11-difluoro-2-hexyl-1',6-dimethyl-10-(trifluoromethyl)spiro[benzo[a]quinolizin-5-ium-7,5'-imidazo[1,2-c][1,3]oxazol-1-ium]-7'-one is sourced from PubChem (CID 91240005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).