ethyl 7-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]carbamoyl]-3-(4-fluorobenzoyl)indolizine-1-carboxylate;hydrochloride

C26H27ClFN3O4 — CID 127034498

IUPACethyl 7-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]carbamoyl]-3-(4-fluorobenzoyl)indolizine-1-carboxylate;hydrochloride
SMILESCCOC(=O)c1cc(C(=O)c2ccc(F)cc2)n2ccc(C(=O)N[C@H]3CN4CCC3CC4)cc12.Cl
InChIInChI=1S/C26H26FN3O4.ClH/c1-2-34-26(33)20-14-23(24(31)17-3-5-19(27)6-4-17)30-12-9-18(13-22(20)30)25(32)28-21-15-29-10-7-16(21)8-11-29;/h3-6,9,12-14,16,21H,2,7-8,10-11,15H2,1H3,(H,28,32);1H/t21-;/m0./s1
InChIKeyWEFJHDDFHWGGOT-BOXHHOBZSA-N
MW499.97 g/mol
LogP3.73
Rot. Bonds6

About ethyl 7-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]carbamoyl]-3-(4-fluorobenzoyl)indolizine-1-carboxylate;hydrochloride

ethyl 7-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]carbamoyl]-3-(4-fluorobenzoyl)indolizine-1-carboxylate;hydrochloride (PubChem CID 127034498) has the molecular formula C26H27ClFN3O4 and a molecular weight of 499.97 g/mol. Its IUPAC name is ethyl 7-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]carbamoyl]-3-(4-fluorobenzoyl)indolizine-1-carboxylate;hydrochloride.

Molecular Properties

Compound Nameethyl 7-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]carbamoyl]-3-(4-fluorobenzoyl)indolizine-1-carboxylate;hydrochloride
PubChem CID127034498
Molecular FormulaC26H27ClFN3O4
Molecular Weight499.97 g/mol
Exact Mass499.17
IUPAC Nameethyl 7-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]carbamoyl]-3-(4-fluorobenzoyl)indolizine-1-carboxylate;hydrochloride
SMILESCCOC(=O)c1cc(C(=O)c2ccc(F)cc2)n2ccc(C(=O)N[C@H]3CN4CCC3CC4)cc12.Cl
InChIInChI=1S/C26H26FN3O4.ClH/c1-2-34-26(33)20-14-23(24(31)17-3-5-19(27)6-4-17)30-12-9-18(13-22(20)30)25(32)28-21-15-29-10-7-16(21)8-11-29;/h3-6,9,12-14,16,21H,2,7-8,10-11,15H2,1H3,(H,28,32);1H/t21-;/m0./s1
InChIKeyWEFJHDDFHWGGOT-BOXHHOBZSA-N
XLogP3.73
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.97
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 7-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]carbamoyl]-3-(4-fluorobenzoyl)indolizine-1-carboxylate;hydrochloride with MolForge

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Related Compounds

1H-Indole-3-carboxylic acid, octahydro-3-oxo-2,6-methano-2H-quinolizin-8-yl ester, stereoisomer
CID 3033818
Dolasetron mesylate
CID 60654
3-Piperidin-1-ylpropyl 5,12-dioxoindolizino[2,3-g]quinoline-6-carboxylate
CID 122188474
Anzemet
CID 3148
Ethyl 7-fluoro-5,12-dioxoindolizino[2,3-g]quinoline-6-carboxylate
CID 44567519
Ethyl 8-[3-(dimethylamino)propanoylamino]-5,12-dioxoindolizino[2,3-g]quinoline-6-carboxylate
CID 145949510
2-Morpholin-4-ylethyl 7-fluoro-5,12-dioxoindolizino[2,3-g]quinoline-6-carboxylate
CID 145951122
3-Piperidin-1-ylpropyl 7-fluoro-5,12-dioxoindolizino[2,3-g]quinoline-6-carboxylate
CID 145951308
2-(4-Methylpiperazin-1-yl)ethyl 7-fluoro-5,12-dioxoindolizino[2,3-g]quinoline-6-carboxylate
CID 145951464
2-Piperidin-1-ylethyl 7-fluoro-5,12-dioxoindolizino[2,3-g]quinoline-6-carboxylate
CID 145955468
Ethyl 8-(3-morpholin-4-ylpropanoylamino)-5,12-dioxoindolizino[2,3-g]quinoline-6-carboxylate
CID 145955972
3-(4-Methylpiperazin-1-yl)propyl 7-fluoro-5,12-dioxoindolizino[2,3-g]quinoline-6-carboxylate
CID 145957060

Frequently Asked Questions

What is the IUPAC name of ethyl 7-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]carbamoyl]-3-(4-fluorobenzoyl)indolizine-1-carboxylate;hydrochloride?
The IUPAC name of ethyl 7-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]carbamoyl]-3-(4-fluorobenzoyl)indolizine-1-carboxylate;hydrochloride (CID 127034498) is ethyl 7-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]carbamoyl]-3-(4-fluorobenzoyl)indolizine-1-carboxylate;hydrochloride.
What is the SMILES notation for ethyl 7-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]carbamoyl]-3-(4-fluorobenzoyl)indolizine-1-carboxylate;hydrochloride?
The canonical SMILES for ethyl 7-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]carbamoyl]-3-(4-fluorobenzoyl)indolizine-1-carboxylate;hydrochloride is CCOC(=O)c1cc(C(=O)c2ccc(F)cc2)n2ccc(C(=O)N[C@H]3CN4CCC3CC4)cc12.Cl.
What is the InChIKey of ethyl 7-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]carbamoyl]-3-(4-fluorobenzoyl)indolizine-1-carboxylate;hydrochloride?
The InChIKey is WEFJHDDFHWGGOT-BOXHHOBZSA-N. The full InChI is InChI=1S/C26H26FN3O4.ClH/c1-2-34-26(33)20-14-23(24(31)17-3-5-19(27)6-4-17)30-12-9-18(13-22(20)30)25(32)28-21-15-29-10-7-16(21)8-11-29;/h3-6,9,12-14,16,21H,2,7-8,10-11,15H2,1H3,(H,28,32);1H/t21-;/m0./s1.
What are the key properties of ethyl 7-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]carbamoyl]-3-(4-fluorobenzoyl)indolizine-1-carboxylate;hydrochloride?
ethyl 7-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]carbamoyl]-3-(4-fluorobenzoyl)indolizine-1-carboxylate;hydrochloride has a molecular weight of 499.97 g/mol, XLogP of 3.73, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]carbamoyl]-3-(4-fluorobenzoyl)indolizine-1-carboxylate;hydrochloride is sourced from PubChem (CID 127034498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).