ethyl 1-[1-[2-(6-azaspiro[2.5]octan-6-yl)-2-oxoethyl]piperidin-4-yl]-6-fluoro-2-oxo-3H-benzimidazole-5-carboxylate

C24H31FN4O4 — CID 69045210

IUPACethyl 1-[1-[2-(6-azaspiro[2.5]octan-6-yl)-2-oxoethyl]piperidin-4-yl]-6-fluoro-2-oxo-3H-benzimidazole-5-carboxylate
SMILESCCOC(=O)c1cc2[nH]c(=O)n(C3CCN(CC(=O)N4CCC5(CC4)CC5)CC3)c2cc1F
InChIInChI=1S/C24H31FN4O4/c1-2-33-22(31)17-13-19-20(14-18(17)25)29(23(32)26-19)16-3-9-27(10-4-16)15-21(30)28-11-7-24(5-6-24)8-12-28/h13-14,16H,2-12,15H2,1H3,(H,26,32)
InChIKeyXSXFKFOQIIZFFD-UHFFFAOYSA-N
MW458.53 g/mol
LogP2.68
Rot. Bonds5

About ethyl 1-[1-[2-(6-azaspiro[2.5]octan-6-yl)-2-oxoethyl]piperidin-4-yl]-6-fluoro-2-oxo-3H-benzimidazole-5-carboxylate

ethyl 1-[1-[2-(6-azaspiro[2.5]octan-6-yl)-2-oxoethyl]piperidin-4-yl]-6-fluoro-2-oxo-3H-benzimidazole-5-carboxylate (PubChem CID 69045210) has the molecular formula C24H31FN4O4 and a molecular weight of 458.53 g/mol. Its IUPAC name is ethyl 1-[1-[2-(6-azaspiro[2.5]octan-6-yl)-2-oxoethyl]piperidin-4-yl]-6-fluoro-2-oxo-3H-benzimidazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 1-[1-[2-(6-azaspiro[2.5]octan-6-yl)-2-oxoethyl]piperidin-4-yl]-6-fluoro-2-oxo-3H-benzimidazole-5-carboxylate
PubChem CID69045210
Molecular FormulaC24H31FN4O4
Molecular Weight458.53 g/mol
Exact Mass458.23
IUPAC Nameethyl 1-[1-[2-(6-azaspiro[2.5]octan-6-yl)-2-oxoethyl]piperidin-4-yl]-6-fluoro-2-oxo-3H-benzimidazole-5-carboxylate
SMILESCCOC(=O)c1cc2[nH]c(=O)n(C3CCN(CC(=O)N4CCC5(CC4)CC5)CC3)c2cc1F
InChIInChI=1S/C24H31FN4O4/c1-2-33-22(31)17-13-19-20(14-18(17)25)29(23(32)26-19)16-3-9-27(10-4-16)15-21(30)28-11-7-24(5-6-24)8-12-28/h13-14,16H,2-12,15H2,1H3,(H,26,32)
InChIKeyXSXFKFOQIIZFFD-UHFFFAOYSA-N
XLogP2.68
TPSA87.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.53
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[1-[2-(6-azaspiro[2.5]octan-6-yl)-2-oxoethyl]piperidin-4-yl]-6-fluoro-2-oxo-3H-benzimidazole-5-carboxylate?
The IUPAC name of ethyl 1-[1-[2-(6-azaspiro[2.5]octan-6-yl)-2-oxoethyl]piperidin-4-yl]-6-fluoro-2-oxo-3H-benzimidazole-5-carboxylate (CID 69045210) is ethyl 1-[1-[2-(6-azaspiro[2.5]octan-6-yl)-2-oxoethyl]piperidin-4-yl]-6-fluoro-2-oxo-3H-benzimidazole-5-carboxylate.
What is the SMILES notation for ethyl 1-[1-[2-(6-azaspiro[2.5]octan-6-yl)-2-oxoethyl]piperidin-4-yl]-6-fluoro-2-oxo-3H-benzimidazole-5-carboxylate?
The canonical SMILES for ethyl 1-[1-[2-(6-azaspiro[2.5]octan-6-yl)-2-oxoethyl]piperidin-4-yl]-6-fluoro-2-oxo-3H-benzimidazole-5-carboxylate is CCOC(=O)c1cc2[nH]c(=O)n(C3CCN(CC(=O)N4CCC5(CC4)CC5)CC3)c2cc1F.
What is the InChIKey of ethyl 1-[1-[2-(6-azaspiro[2.5]octan-6-yl)-2-oxoethyl]piperidin-4-yl]-6-fluoro-2-oxo-3H-benzimidazole-5-carboxylate?
The InChIKey is XSXFKFOQIIZFFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31FN4O4/c1-2-33-22(31)17-13-19-20(14-18(17)25)29(23(32)26-19)16-3-9-27(10-4-16)15-21(30)28-11-7-24(5-6-24)8-12-28/h13-14,16H,2-12,15H2,1H3,(H,26,32).
What are the key properties of ethyl 1-[1-[2-(6-azaspiro[2.5]octan-6-yl)-2-oxoethyl]piperidin-4-yl]-6-fluoro-2-oxo-3H-benzimidazole-5-carboxylate?
ethyl 1-[1-[2-(6-azaspiro[2.5]octan-6-yl)-2-oxoethyl]piperidin-4-yl]-6-fluoro-2-oxo-3H-benzimidazole-5-carboxylate has a molecular weight of 458.53 g/mol, XLogP of 2.68, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[1-[2-(6-azaspiro[2.5]octan-6-yl)-2-oxoethyl]piperidin-4-yl]-6-fluoro-2-oxo-3H-benzimidazole-5-carboxylate is sourced from PubChem (CID 69045210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).