8-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-3-(5-oxo-2H-furan-3-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

C22H24N2O6 — CID 139303136

IUPAC8-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-3-(5-oxo-2H-furan-3-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
SMILESCc1c(CCN2CCC3(CC2)CN(C2=CC(=O)OC2)C(=O)O3)ccc2c1COC2=O
InChIInChI=1S/C22H24N2O6/c1-14-15(2-3-17-18(14)12-29-20(17)26)4-7-23-8-5-22(6-9-23)13-24(21(27)30-22)16-10-19(25)28-11-16/h2-3,10H,4-9,11-13H2,1H3
InChIKeyBAENLMWFFORRST-UHFFFAOYSA-N
MW412.44 g/mol
LogP1.94
Rot. Bonds4

About 8-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-3-(5-oxo-2H-furan-3-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

8-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-3-(5-oxo-2H-furan-3-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one (PubChem CID 139303136) has the molecular formula C22H24N2O6 and a molecular weight of 412.44 g/mol. Its IUPAC name is 8-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-3-(5-oxo-2H-furan-3-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one.

Molecular Properties

Compound Name8-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-3-(5-oxo-2H-furan-3-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
PubChem CID139303136
Molecular FormulaC22H24N2O6
Molecular Weight412.44 g/mol
Exact Mass412.16
IUPAC Name8-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-3-(5-oxo-2H-furan-3-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
SMILESCc1c(CCN2CCC3(CC2)CN(C2=CC(=O)OC2)C(=O)O3)ccc2c1COC2=O
InChIInChI=1S/C22H24N2O6/c1-14-15(2-3-17-18(14)12-29-20(17)26)4-7-23-8-5-22(6-9-23)13-24(21(27)30-22)16-10-19(25)28-11-16/h2-3,10H,4-9,11-13H2,1H3
InChIKeyBAENLMWFFORRST-UHFFFAOYSA-N
XLogP1.94
TPSA85.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.44
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-3-(5-oxo-2H-furan-3-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
The IUPAC name of 8-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-3-(5-oxo-2H-furan-3-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one (CID 139303136) is 8-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-3-(5-oxo-2H-furan-3-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one.
What is the SMILES notation for 8-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-3-(5-oxo-2H-furan-3-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
The canonical SMILES for 8-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-3-(5-oxo-2H-furan-3-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one is Cc1c(CCN2CCC3(CC2)CN(C2=CC(=O)OC2)C(=O)O3)ccc2c1COC2=O.
What is the InChIKey of 8-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-3-(5-oxo-2H-furan-3-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
The InChIKey is BAENLMWFFORRST-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O6/c1-14-15(2-3-17-18(14)12-29-20(17)26)4-7-23-8-5-22(6-9-23)13-24(21(27)30-22)16-10-19(25)28-11-16/h2-3,10H,4-9,11-13H2,1H3.
What are the key properties of 8-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-3-(5-oxo-2H-furan-3-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
8-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-3-(5-oxo-2H-furan-3-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one has a molecular weight of 412.44 g/mol, XLogP of 1.94, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-3-(5-oxo-2H-furan-3-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one is sourced from PubChem (CID 139303136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).