4-[(6,7-diethyl-9,11-difluoro-6-methylbenzo[a]quinolizin-5-ium-7-yl)methyl]pyrido[2,1-c][1,4]oxazin-5-ium-1-one

C27H26F2N2O2+2 — CID 123404457

IUPAC4-[(6,7-diethyl-9,11-difluoro-6-methylbenzo[a]quinolizin-5-ium-7-yl)methyl]pyrido[2,1-c][1,4]oxazin-5-ium-1-one
SMILESCCC1(Cc2coc(=O)c3cccc[n+]23)c2cc(F)cc(F)c2-c2cccc[n+]2C1(C)CC
InChIInChI=1S/C27H26F2N2O2/c1-4-26(3)27(5-2,16-19-17-33-25(32)23-11-6-8-12-30(19)23)20-14-18(28)15-21(29)24(20)22-10-7-9-13-31(22)26/h6-15,17H,4-5,16H2,1-3H3/q+2
InChIKeyPNHYZOHBZUADSF-UHFFFAOYSA-N
MW448.51 g/mol
LogP4.64
Rot. Bonds4

About 4-[(6,7-diethyl-9,11-difluoro-6-methylbenzo[a]quinolizin-5-ium-7-yl)methyl]pyrido[2,1-c][1,4]oxazin-5-ium-1-one

4-[(6,7-diethyl-9,11-difluoro-6-methylbenzo[a]quinolizin-5-ium-7-yl)methyl]pyrido[2,1-c][1,4]oxazin-5-ium-1-one (PubChem CID 123404457) has the molecular formula C27H26F2N2O2+2 and a molecular weight of 448.51 g/mol. Its IUPAC name is 4-[(6,7-diethyl-9,11-difluoro-6-methylbenzo[a]quinolizin-5-ium-7-yl)methyl]pyrido[2,1-c][1,4]oxazin-5-ium-1-one.

Molecular Properties

Compound Name4-[(6,7-diethyl-9,11-difluoro-6-methylbenzo[a]quinolizin-5-ium-7-yl)methyl]pyrido[2,1-c][1,4]oxazin-5-ium-1-one
PubChem CID123404457
Molecular FormulaC27H26F2N2O2+2
Molecular Weight448.51 g/mol
Exact Mass448.20
IUPAC Name4-[(6,7-diethyl-9,11-difluoro-6-methylbenzo[a]quinolizin-5-ium-7-yl)methyl]pyrido[2,1-c][1,4]oxazin-5-ium-1-one
SMILESCCC1(Cc2coc(=O)c3cccc[n+]23)c2cc(F)cc(F)c2-c2cccc[n+]2C1(C)CC
InChIInChI=1S/C27H26F2N2O2/c1-4-26(3)27(5-2,16-19-17-33-25(32)23-11-6-8-12-30(19)23)20-14-18(28)15-21(29)24(20)22-10-7-9-13-31(22)26/h6-15,17H,4-5,16H2,1-3H3/q+2
InChIKeyPNHYZOHBZUADSF-UHFFFAOYSA-N
XLogP4.64
TPSA38.19 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.51
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-[(6,7-diethyl-9,11-difluoro-6-methylbenzo[a]quinolizin-5-ium-7-yl)methyl]pyrido[2,1-c][1,4]oxazin-5-ium-1-one with MolForge

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Launch Full Analysis

Related Compounds

Methyl 3-isoquinolinecarboxylate
CID 725374
Benzoic acid 4-isoquinolin-1-yl-1-phenethyl-piperidin-4-yl ester
CID 319767
Ethyl isoquinolin-3-carboxylate
CID 11435602
4-[(5-Fluoro-2-pyridinyl)methoxy]-1-[2-[2-methyl-4-(piperidin-1-ylmethyl)phenyl]-2-oxoethyl]pyridin-2-one
CID 91759549
Ethyl 5-(trifluoromethyl)-[3,4'-bipyridine]-2-carboxylate
CID 46317786
methyl 4-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)pyridine-2-carboxylate
CID 71923509
Ethyl isoquinoline-3-carboxylate;hydrobromide
CID 90674886
Methyl 5-quinolin-4-ylpyridine-2-carboxylate
CID 137640236
Methyl 5-(2-methylquinolin-4-yl)pyridine-2-carboxylate
CID 137645167
Isoquinolylphenylmethyl 4-fluorobenzoate
CID 3478943
(1-Benzyl-4-isoquinolin-1-ylpiperidin-4-yl) benzoate
CID 319768
Ethyl 7-fluoroisoquinoline-1-carboxylate
CID 15370337

Frequently Asked Questions

What is the IUPAC name of 4-[(6,7-diethyl-9,11-difluoro-6-methylbenzo[a]quinolizin-5-ium-7-yl)methyl]pyrido[2,1-c][1,4]oxazin-5-ium-1-one?
The IUPAC name of 4-[(6,7-diethyl-9,11-difluoro-6-methylbenzo[a]quinolizin-5-ium-7-yl)methyl]pyrido[2,1-c][1,4]oxazin-5-ium-1-one (CID 123404457) is 4-[(6,7-diethyl-9,11-difluoro-6-methylbenzo[a]quinolizin-5-ium-7-yl)methyl]pyrido[2,1-c][1,4]oxazin-5-ium-1-one.
What is the SMILES notation for 4-[(6,7-diethyl-9,11-difluoro-6-methylbenzo[a]quinolizin-5-ium-7-yl)methyl]pyrido[2,1-c][1,4]oxazin-5-ium-1-one?
The canonical SMILES for 4-[(6,7-diethyl-9,11-difluoro-6-methylbenzo[a]quinolizin-5-ium-7-yl)methyl]pyrido[2,1-c][1,4]oxazin-5-ium-1-one is CCC1(Cc2coc(=O)c3cccc[n+]23)c2cc(F)cc(F)c2-c2cccc[n+]2C1(C)CC.
What is the InChIKey of 4-[(6,7-diethyl-9,11-difluoro-6-methylbenzo[a]quinolizin-5-ium-7-yl)methyl]pyrido[2,1-c][1,4]oxazin-5-ium-1-one?
The InChIKey is PNHYZOHBZUADSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F2N2O2/c1-4-26(3)27(5-2,16-19-17-33-25(32)23-11-6-8-12-30(19)23)20-14-18(28)15-21(29)24(20)22-10-7-9-13-31(22)26/h6-15,17H,4-5,16H2,1-3H3/q+2.
What are the key properties of 4-[(6,7-diethyl-9,11-difluoro-6-methylbenzo[a]quinolizin-5-ium-7-yl)methyl]pyrido[2,1-c][1,4]oxazin-5-ium-1-one?
4-[(6,7-diethyl-9,11-difluoro-6-methylbenzo[a]quinolizin-5-ium-7-yl)methyl]pyrido[2,1-c][1,4]oxazin-5-ium-1-one has a molecular weight of 448.51 g/mol, XLogP of 4.64, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6,7-diethyl-9,11-difluoro-6-methylbenzo[a]quinolizin-5-ium-7-yl)methyl]pyrido[2,1-c][1,4]oxazin-5-ium-1-one is sourced from PubChem (CID 123404457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).