3-[2-(2-butyl-6,7-diethyl-9,11-difluoro-6-methylbenzo[a]quinolizin-5-ium-7-yl)ethyl]-3H-[1,3]oxazolo[3,4-a]pyridin-4-ium-1-one

C31H36F2N2O2+2 — CID 91027769

IUPAC3-[2-(2-butyl-6,7-diethyl-9,11-difluoro-6-methylbenzo[a]quinolizin-5-ium-7-yl)ethyl]-3H-[1,3]oxazolo[3,4-a]pyridin-4-ium-1-one
SMILESCCCCc1cc[n+]2c(c1)-c1c(F)cc(F)cc1C(CC)(CCC1OC(=O)c3cccc[n+]31)C2(C)CC
InChIInChI=1S/C31H36F2N2O2/c1-5-8-11-21-14-17-35-26(18-21)28-23(19-22(32)20-24(28)33)31(7-3,30(35,4)6-2)15-13-27-34-16-10-9-12-25(34)29(36)37-27/h9-10,12,14,16-20,27H,5-8,11,13,15H2,1-4H3/q+2
InChIKeyDHTKCOAVZYFVOR-UHFFFAOYSA-N
MW506.64 g/mol
LogP6.49
Rot. Bonds8

About 3-[2-(2-butyl-6,7-diethyl-9,11-difluoro-6-methylbenzo[a]quinolizin-5-ium-7-yl)ethyl]-3H-[1,3]oxazolo[3,4-a]pyridin-4-ium-1-one

3-[2-(2-butyl-6,7-diethyl-9,11-difluoro-6-methylbenzo[a]quinolizin-5-ium-7-yl)ethyl]-3H-[1,3]oxazolo[3,4-a]pyridin-4-ium-1-one (PubChem CID 91027769) has the molecular formula C31H36F2N2O2+2 and a molecular weight of 506.64 g/mol. Its IUPAC name is 3-[2-(2-butyl-6,7-diethyl-9,11-difluoro-6-methylbenzo[a]quinolizin-5-ium-7-yl)ethyl]-3H-[1,3]oxazolo[3,4-a]pyridin-4-ium-1-one.

Molecular Properties

Compound Name3-[2-(2-butyl-6,7-diethyl-9,11-difluoro-6-methylbenzo[a]quinolizin-5-ium-7-yl)ethyl]-3H-[1,3]oxazolo[3,4-a]pyridin-4-ium-1-one
PubChem CID91027769
Molecular FormulaC31H36F2N2O2+2
Molecular Weight506.64 g/mol
Exact Mass506.27
IUPAC Name3-[2-(2-butyl-6,7-diethyl-9,11-difluoro-6-methylbenzo[a]quinolizin-5-ium-7-yl)ethyl]-3H-[1,3]oxazolo[3,4-a]pyridin-4-ium-1-one
SMILESCCCCc1cc[n+]2c(c1)-c1c(F)cc(F)cc1C(CC)(CCC1OC(=O)c3cccc[n+]31)C2(C)CC
InChIInChI=1S/C31H36F2N2O2/c1-5-8-11-21-14-17-35-26(18-21)28-23(19-22(32)20-24(28)33)31(7-3,30(35,4)6-2)15-13-27-34-16-10-9-12-25(34)29(36)37-27/h9-10,12,14,16-20,27H,5-8,11,13,15H2,1-4H3/q+2
InChIKeyDHTKCOAVZYFVOR-UHFFFAOYSA-N
XLogP6.49
TPSA34.06 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.64
LogP ≤ 56.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-[2-(2-butyl-6,7-diethyl-9,11-difluoro-6-methylbenzo[a]quinolizin-5-ium-7-yl)ethyl]-3H-[1,3]oxazolo[3,4-a]pyridin-4-ium-1-one with MolForge

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Related Compounds

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CID 44570488
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Ethyl 1-cyano-2-methylpyrrolo[2,1-a]isoquinoline-3-carboxylate
CID 852121
Ethyl 1-cyanopyrrolo(2,1-A)isoquinoline-3-carboxylate
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Ethyl 2-[(2-fluorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate
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Ethyl 2-[(4-fluorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylate
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Ethyl 2-phenylpyrrolo[2,1-a]isoquinoline-3-carboxylate
CID 50901615
Ethyl 2-(4-isopropylphenyl)pyrrolo[2,1-a]isoquinoline-3-carboxylate
CID 50901616
Ethyl 1,2-difluoropyrrolo[2,1-a]isoquinoline-3-carboxylate
CID 11231176
Ethyl 1-(trifluoromethyl)pyrrolo[2,1-a]isoquinoline-3-carboxylate
CID 15438201
Ethyl 1-(2-chloro-1,1,2,2-tetrafluoroethyl)pyrrolo[2,1-a]isoquinoline-3-carboxylate
CID 15438203
Ethyl 2-fluoro-1-(trifluoromethyl)pyrrolo[2,1-a]isoquinoline-3-carboxylate
CID 101241562

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-butyl-6,7-diethyl-9,11-difluoro-6-methylbenzo[a]quinolizin-5-ium-7-yl)ethyl]-3H-[1,3]oxazolo[3,4-a]pyridin-4-ium-1-one?
The IUPAC name of 3-[2-(2-butyl-6,7-diethyl-9,11-difluoro-6-methylbenzo[a]quinolizin-5-ium-7-yl)ethyl]-3H-[1,3]oxazolo[3,4-a]pyridin-4-ium-1-one (CID 91027769) is 3-[2-(2-butyl-6,7-diethyl-9,11-difluoro-6-methylbenzo[a]quinolizin-5-ium-7-yl)ethyl]-3H-[1,3]oxazolo[3,4-a]pyridin-4-ium-1-one.
What is the SMILES notation for 3-[2-(2-butyl-6,7-diethyl-9,11-difluoro-6-methylbenzo[a]quinolizin-5-ium-7-yl)ethyl]-3H-[1,3]oxazolo[3,4-a]pyridin-4-ium-1-one?
The canonical SMILES for 3-[2-(2-butyl-6,7-diethyl-9,11-difluoro-6-methylbenzo[a]quinolizin-5-ium-7-yl)ethyl]-3H-[1,3]oxazolo[3,4-a]pyridin-4-ium-1-one is CCCCc1cc[n+]2c(c1)-c1c(F)cc(F)cc1C(CC)(CCC1OC(=O)c3cccc[n+]31)C2(C)CC.
What is the InChIKey of 3-[2-(2-butyl-6,7-diethyl-9,11-difluoro-6-methylbenzo[a]quinolizin-5-ium-7-yl)ethyl]-3H-[1,3]oxazolo[3,4-a]pyridin-4-ium-1-one?
The InChIKey is DHTKCOAVZYFVOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36F2N2O2/c1-5-8-11-21-14-17-35-26(18-21)28-23(19-22(32)20-24(28)33)31(7-3,30(35,4)6-2)15-13-27-34-16-10-9-12-25(34)29(36)37-27/h9-10,12,14,16-20,27H,5-8,11,13,15H2,1-4H3/q+2.
What are the key properties of 3-[2-(2-butyl-6,7-diethyl-9,11-difluoro-6-methylbenzo[a]quinolizin-5-ium-7-yl)ethyl]-3H-[1,3]oxazolo[3,4-a]pyridin-4-ium-1-one?
3-[2-(2-butyl-6,7-diethyl-9,11-difluoro-6-methylbenzo[a]quinolizin-5-ium-7-yl)ethyl]-3H-[1,3]oxazolo[3,4-a]pyridin-4-ium-1-one has a molecular weight of 506.64 g/mol, XLogP of 6.49, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-butyl-6,7-diethyl-9,11-difluoro-6-methylbenzo[a]quinolizin-5-ium-7-yl)ethyl]-3H-[1,3]oxazolo[3,4-a]pyridin-4-ium-1-one is sourced from PubChem (CID 91027769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).