8-[3-(1-benzofuran-2-yl)-5-chloro-4-pyridinyl]-2,8-diazaspiro[4.5]decan-1-one

C21H20ClN3O2 — CID 162643699

IUPAC8-[3-(1-benzofuran-2-yl)-5-chloro-4-pyridinyl]-2,8-diazaspiro[4.5]decan-1-one
SMILESO=C1NCCC12CCN(c1c(Cl)cncc1-c1cc3ccccc3o1)CC2
InChIInChI=1S/C21H20ClN3O2/c22-16-13-23-12-15(18-11-14-3-1-2-4-17(14)27-18)19(16)25-9-6-21(7-10-25)5-8-24-20(21)26/h1-4,11-13H,5-10H2,(H,24,26)
InChIKeyILMHDRGZABQLEW-UHFFFAOYSA-N
MW381.86 g/mol
LogP4.25
Rot. Bonds2

About 8-[3-(1-benzofuran-2-yl)-5-chloro-4-pyridinyl]-2,8-diazaspiro[4.5]decan-1-one

8-[3-(1-benzofuran-2-yl)-5-chloro-4-pyridinyl]-2,8-diazaspiro[4.5]decan-1-one (PubChem CID 162643699) has the molecular formula C21H20ClN3O2 and a molecular weight of 381.86 g/mol. Its IUPAC name is 8-[3-(1-benzofuran-2-yl)-5-chloro-4-pyridinyl]-2,8-diazaspiro[4.5]decan-1-one.

Molecular Properties

Compound Name8-[3-(1-benzofuran-2-yl)-5-chloro-4-pyridinyl]-2,8-diazaspiro[4.5]decan-1-one
PubChem CID162643699
Molecular FormulaC21H20ClN3O2
Molecular Weight381.86 g/mol
Exact Mass381.12
IUPAC Name8-[3-(1-benzofuran-2-yl)-5-chloro-4-pyridinyl]-2,8-diazaspiro[4.5]decan-1-one
SMILESO=C1NCCC12CCN(c1c(Cl)cncc1-c1cc3ccccc3o1)CC2
InChIInChI=1S/C21H20ClN3O2/c22-16-13-23-12-15(18-11-14-3-1-2-4-17(14)27-18)19(16)25-9-6-21(7-10-25)5-8-24-20(21)26/h1-4,11-13H,5-10H2,(H,24,26)
InChIKeyILMHDRGZABQLEW-UHFFFAOYSA-N
XLogP4.25
TPSA58.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.86
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-[3-(1-benzofuran-2-yl)-5-chloro-4-pyridinyl]-2,8-diazaspiro[4.5]decan-1-one?
The IUPAC name of 8-[3-(1-benzofuran-2-yl)-5-chloro-4-pyridinyl]-2,8-diazaspiro[4.5]decan-1-one (CID 162643699) is 8-[3-(1-benzofuran-2-yl)-5-chloro-4-pyridinyl]-2,8-diazaspiro[4.5]decan-1-one.
What is the SMILES notation for 8-[3-(1-benzofuran-2-yl)-5-chloro-4-pyridinyl]-2,8-diazaspiro[4.5]decan-1-one?
The canonical SMILES for 8-[3-(1-benzofuran-2-yl)-5-chloro-4-pyridinyl]-2,8-diazaspiro[4.5]decan-1-one is O=C1NCCC12CCN(c1c(Cl)cncc1-c1cc3ccccc3o1)CC2.
What is the InChIKey of 8-[3-(1-benzofuran-2-yl)-5-chloro-4-pyridinyl]-2,8-diazaspiro[4.5]decan-1-one?
The InChIKey is ILMHDRGZABQLEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN3O2/c22-16-13-23-12-15(18-11-14-3-1-2-4-17(14)27-18)19(16)25-9-6-21(7-10-25)5-8-24-20(21)26/h1-4,11-13H,5-10H2,(H,24,26).
What are the key properties of 8-[3-(1-benzofuran-2-yl)-5-chloro-4-pyridinyl]-2,8-diazaspiro[4.5]decan-1-one?
8-[3-(1-benzofuran-2-yl)-5-chloro-4-pyridinyl]-2,8-diazaspiro[4.5]decan-1-one has a molecular weight of 381.86 g/mol, XLogP of 4.25, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[3-(1-benzofuran-2-yl)-5-chloro-4-pyridinyl]-2,8-diazaspiro[4.5]decan-1-one is sourced from PubChem (CID 162643699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).