9-[3-(2,3-dihydro-1-benzofuran-4-yl)benzoyl]-1-oxa-3,9-diazaspiro[4.5]decan-2-one

C22H22N2O4 — CID 170511647

IUPAC9-[3-(2,3-dihydro-1-benzofuran-4-yl)benzoyl]-1-oxa-3,9-diazaspiro[4.5]decan-2-one
SMILESO=C1NCC2(CCCN(C(=O)c3cccc(-c4cccc5c4CCO5)c3)C2)O1
InChIInChI=1S/C22H22N2O4/c25-20(24-10-3-9-22(14-24)13-23-21(26)28-22)16-5-1-4-15(12-16)17-6-2-7-19-18(17)8-11-27-19/h1-2,4-7,12H,3,8-11,13-14H2,(H,23,26)
InChIKeyJYJONEHWLLUDKA-UHFFFAOYSA-N
MW378.43 g/mol
LogP3.00
Rot. Bonds2

About 9-[3-(2,3-dihydro-1-benzofuran-4-yl)benzoyl]-1-oxa-3,9-diazaspiro[4.5]decan-2-one

9-[3-(2,3-dihydro-1-benzofuran-4-yl)benzoyl]-1-oxa-3,9-diazaspiro[4.5]decan-2-one (PubChem CID 170511647) has the molecular formula C22H22N2O4 and a molecular weight of 378.43 g/mol. Its IUPAC name is 9-[3-(2,3-dihydro-1-benzofuran-4-yl)benzoyl]-1-oxa-3,9-diazaspiro[4.5]decan-2-one.

Molecular Properties

Compound Name9-[3-(2,3-dihydro-1-benzofuran-4-yl)benzoyl]-1-oxa-3,9-diazaspiro[4.5]decan-2-one
PubChem CID170511647
Molecular FormulaC22H22N2O4
Molecular Weight378.43 g/mol
Exact Mass378.16
IUPAC Name9-[3-(2,3-dihydro-1-benzofuran-4-yl)benzoyl]-1-oxa-3,9-diazaspiro[4.5]decan-2-one
SMILESO=C1NCC2(CCCN(C(=O)c3cccc(-c4cccc5c4CCO5)c3)C2)O1
InChIInChI=1S/C22H22N2O4/c25-20(24-10-3-9-22(14-24)13-23-21(26)28-22)16-5-1-4-15(12-16)17-6-2-7-19-18(17)8-11-27-19/h1-2,4-7,12H,3,8-11,13-14H2,(H,23,26)
InChIKeyJYJONEHWLLUDKA-UHFFFAOYSA-N
XLogP3.00
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(5R)-9-(2,3-dihydro-1-benzofuran-5-carbonyl)-1-oxa-3,9-diazaspiro[4.5]decan-2-one
CID 95714799
(5R)-9-[3-(5-methyltetrazol-1-yl)benzoyl]-1-oxa-3,9-diazaspiro[4.5]decan-2-one
CID 95719140
9-[2-(hydroxymethyl)-3H-benzimidazole-5-carbonyl]-1-oxa-3,9-diazaspiro[4.5]decan-2-one
CID 56908215
(5R)-9-(2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carbonyl)-1-oxa-3,9-diazaspiro[4.5]decan-2-one
CID 95722187
9-(2-methyl-6-oxo-1H-pyridine-4-carbonyl)-1-oxa-3,9-diazaspiro[4.5]decan-2-one
CID 77095524
8-[3-(2-oxochromen-3-yl)benzoyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 171907092
2-[4-(2,3-dihydro-1-benzofuran-4-yl)benzoyl]-2,5-diazaspiro[3.4]octan-6-one
CID 137455959
1'-(5-methylthiophene-2-carbonyl)spiro[3,4-dihydro-1,4-benzoxazepine-2,3'-piperidine]-5-one
CID 46954771
(2R)-1'-acetylspiro[3,4-dihydro-1,4-benzoxazepine-2,3'-piperidine]-5-one
CID 92549161
(5R)-9-[2-(3,4-dichlorophenyl)acetyl]-1-oxa-3,9-diazaspiro[4.5]decan-2-one
CID 95713114
(2R)-1'-(2-fluorobenzoyl)spiro[3,4-dihydro-1,4-benzoxazepine-2,3'-piperidine]-5-one
CID 92576015
1'-(4-chloro-1H-pyrazole-5-carbonyl)spiro[3,4-dihydro-1,4-benzoxazepine-2,3'-piperidine]-5-one
CID 110245238

Frequently Asked Questions

What is the IUPAC name of 9-[3-(2,3-dihydro-1-benzofuran-4-yl)benzoyl]-1-oxa-3,9-diazaspiro[4.5]decan-2-one?
The IUPAC name of 9-[3-(2,3-dihydro-1-benzofuran-4-yl)benzoyl]-1-oxa-3,9-diazaspiro[4.5]decan-2-one (CID 170511647) is 9-[3-(2,3-dihydro-1-benzofuran-4-yl)benzoyl]-1-oxa-3,9-diazaspiro[4.5]decan-2-one.
What is the SMILES notation for 9-[3-(2,3-dihydro-1-benzofuran-4-yl)benzoyl]-1-oxa-3,9-diazaspiro[4.5]decan-2-one?
The canonical SMILES for 9-[3-(2,3-dihydro-1-benzofuran-4-yl)benzoyl]-1-oxa-3,9-diazaspiro[4.5]decan-2-one is O=C1NCC2(CCCN(C(=O)c3cccc(-c4cccc5c4CCO5)c3)C2)O1.
What is the InChIKey of 9-[3-(2,3-dihydro-1-benzofuran-4-yl)benzoyl]-1-oxa-3,9-diazaspiro[4.5]decan-2-one?
The InChIKey is JYJONEHWLLUDKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O4/c25-20(24-10-3-9-22(14-24)13-23-21(26)28-22)16-5-1-4-15(12-16)17-6-2-7-19-18(17)8-11-27-19/h1-2,4-7,12H,3,8-11,13-14H2,(H,23,26).
What are the key properties of 9-[3-(2,3-dihydro-1-benzofuran-4-yl)benzoyl]-1-oxa-3,9-diazaspiro[4.5]decan-2-one?
9-[3-(2,3-dihydro-1-benzofuran-4-yl)benzoyl]-1-oxa-3,9-diazaspiro[4.5]decan-2-one has a molecular weight of 378.43 g/mol, XLogP of 3.00, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[3-(2,3-dihydro-1-benzofuran-4-yl)benzoyl]-1-oxa-3,9-diazaspiro[4.5]decan-2-one is sourced from PubChem (CID 170511647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).