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

C26H27ClFN3O4 — CID 127034497

IUPACethyl 7-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]carbamoyl]-3-(3-fluorobenzoyl)indolizine-1-carboxylate;hydrochloride
SMILESCCOC(=O)c1cc(C(=O)c2cccc(F)c2)n2ccc(C(=O)N[C@H]3CN4CCC3CC4)cc12.Cl
InChIInChI=1S/C26H26FN3O4.ClH/c1-2-34-26(33)20-14-23(24(31)17-4-3-5-19(27)12-17)30-11-8-18(13-22(20)30)25(32)28-21-15-29-9-6-16(21)7-10-29;/h3-5,8,11-14,16,21H,2,6-7,9-10,15H2,1H3,(H,28,32);1H/t21-;/m0./s1
InChIKeyBAOMHRFKXJRKDS-BOXHHOBZSA-N
MW499.97 g/mol
LogP3.73
Rot. Bonds6

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

ethyl 7-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]carbamoyl]-3-(3-fluorobenzoyl)indolizine-1-carboxylate;hydrochloride (PubChem CID 127034497) 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-(3-fluorobenzoyl)indolizine-1-carboxylate;hydrochloride.

Molecular Properties

Compound Nameethyl 7-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]carbamoyl]-3-(3-fluorobenzoyl)indolizine-1-carboxylate;hydrochloride
PubChem CID127034497
Molecular FormulaC26H27ClFN3O4
Molecular Weight499.97 g/mol
Exact Mass499.17
IUPAC Nameethyl 7-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]carbamoyl]-3-(3-fluorobenzoyl)indolizine-1-carboxylate;hydrochloride
SMILESCCOC(=O)c1cc(C(=O)c2cccc(F)c2)n2ccc(C(=O)N[C@H]3CN4CCC3CC4)cc12.Cl
InChIInChI=1S/C26H26FN3O4.ClH/c1-2-34-26(33)20-14-23(24(31)17-4-3-5-19(27)12-17)30-11-8-18(13-22(20)30)25(32)28-21-15-29-9-6-16(21)7-10-29;/h3-5,8,11-14,16,21H,2,6-7,9-10,15H2,1H3,(H,28,32);1H/t21-;/m0./s1
InChIKeyBAOMHRFKXJRKDS-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

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Frequently Asked Questions

What is the IUPAC name of ethyl 7-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]carbamoyl]-3-(3-fluorobenzoyl)indolizine-1-carboxylate;hydrochloride?
The IUPAC name of ethyl 7-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]carbamoyl]-3-(3-fluorobenzoyl)indolizine-1-carboxylate;hydrochloride (CID 127034497) is ethyl 7-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]carbamoyl]-3-(3-fluorobenzoyl)indolizine-1-carboxylate;hydrochloride.
What is the SMILES notation for ethyl 7-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]carbamoyl]-3-(3-fluorobenzoyl)indolizine-1-carboxylate;hydrochloride?
The canonical SMILES for ethyl 7-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]carbamoyl]-3-(3-fluorobenzoyl)indolizine-1-carboxylate;hydrochloride is CCOC(=O)c1cc(C(=O)c2cccc(F)c2)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-(3-fluorobenzoyl)indolizine-1-carboxylate;hydrochloride?
The InChIKey is BAOMHRFKXJRKDS-BOXHHOBZSA-N. The full InChI is InChI=1S/C26H26FN3O4.ClH/c1-2-34-26(33)20-14-23(24(31)17-4-3-5-19(27)12-17)30-11-8-18(13-22(20)30)25(32)28-21-15-29-9-6-16(21)7-10-29;/h3-5,8,11-14,16,21H,2,6-7,9-10,15H2,1H3,(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-(3-fluorobenzoyl)indolizine-1-carboxylate;hydrochloride?
ethyl 7-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]carbamoyl]-3-(3-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-(3-fluorobenzoyl)indolizine-1-carboxylate;hydrochloride is sourced from PubChem (CID 127034497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).