8-(2,1,3-benzoxadiazol-4-ylmethyl)-3-(2-phenoxyethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

C22H24N4O4 — CID 70772370

IUPAC8-(2,1,3-benzoxadiazol-4-ylmethyl)-3-(2-phenoxyethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
SMILESO=C1OC2(CCN(Cc3cccc4nonc34)CC2)CN1CCOc1ccccc1
InChIInChI=1S/C22H24N4O4/c27-21-26(13-14-28-18-6-2-1-3-7-18)16-22(29-21)9-11-25(12-10-22)15-17-5-4-8-19-20(17)24-30-23-19/h1-8H,9-16H2
InChIKeyZTHDURTXNYFRLJ-UHFFFAOYSA-N
MW408.46 g/mol
LogP3.09
Rot. Bonds6

About 8-(2,1,3-benzoxadiazol-4-ylmethyl)-3-(2-phenoxyethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

8-(2,1,3-benzoxadiazol-4-ylmethyl)-3-(2-phenoxyethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one (PubChem CID 70772370) has the molecular formula C22H24N4O4 and a molecular weight of 408.46 g/mol. Its IUPAC name is 8-(2,1,3-benzoxadiazol-4-ylmethyl)-3-(2-phenoxyethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one.

Molecular Properties

Compound Name8-(2,1,3-benzoxadiazol-4-ylmethyl)-3-(2-phenoxyethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
PubChem CID70772370
Molecular FormulaC22H24N4O4
Molecular Weight408.46 g/mol
Exact Mass408.18
IUPAC Name8-(2,1,3-benzoxadiazol-4-ylmethyl)-3-(2-phenoxyethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
SMILESO=C1OC2(CCN(Cc3cccc4nonc34)CC2)CN1CCOc1ccccc1
InChIInChI=1S/C22H24N4O4/c27-21-26(13-14-28-18-6-2-1-3-7-18)16-22(29-21)9-11-25(12-10-22)15-17-5-4-8-19-20(17)24-30-23-19/h1-8H,9-16H2
InChIKeyZTHDURTXNYFRLJ-UHFFFAOYSA-N
XLogP3.09
TPSA80.93 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.46
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

Ethyl 1-(2,1,3-benzoxadiazol-4-ylmethyl)-4-(2-phenoxyethyl)piperidine-4-carboxylate
CID 16189020
2-[4-(2,1,3-Benzoxadiazol-4-ylmethyl)-1-(4-ethoxybenzyl)piperazin-2-yl]ethanol
CID 16191053
2-[4-(2,1,3-Benzoxadiazol-4-ylmethyl)-1-(2-ethoxybenzyl)piperazin-2-yl]ethanol
CID 16188380
1-(3-{[(2,1,3-Benzoxadiazol-5-ylmethyl)(methyl)amino]methyl}phenoxy)-3-(4-morpholinyl)-2-propanol
CID 45194263
4-[[(5S)-9-[(2-fluoro-5-methoxyphenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]methyl]-2,1,3-benzoxadiazole
CID 26318965
4-[[(5R)-9-[(2-fluoro-5-methoxyphenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]methyl]-2,1,3-benzoxadiazole
CID 26318967
2-(2,1,3-Benzoxadiazol-4-ylmethyl)-7-(2-fluoro-5-methoxybenzyl)-2,7-diazaspiro[4.5]decane
CID 45228516
N-(2,1,3-benzoxadiazol-4-ylmethyl)-2-(2-fluorophenoxy)ethanamine
CID 131901342
4-({4-[3-(1-Pyrrolidinylcarbonyl)phenoxy]-1-piperidinyl}methyl)-2,1,3-benzoxadiazole
CID 42300984
5-{[2-(4-Methoxybenzyl)-4-morpholinyl]methyl}-2,1,3-benzoxadiazole
CID 45219268
N-(2,1,3-benzoxadiazol-5-ylmethyl)-2-(2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)-N-methylacetamide
CID 50980542
1'-[2-(2,1,3-benzoxadiazol-5-yl)ethyl]spiro[3H-1-benzofuran-2,4'-piperidine];hydrochloride
CID 19045448

Frequently Asked Questions

What is the IUPAC name of 8-(2,1,3-benzoxadiazol-4-ylmethyl)-3-(2-phenoxyethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
The IUPAC name of 8-(2,1,3-benzoxadiazol-4-ylmethyl)-3-(2-phenoxyethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one (CID 70772370) is 8-(2,1,3-benzoxadiazol-4-ylmethyl)-3-(2-phenoxyethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one.
What is the SMILES notation for 8-(2,1,3-benzoxadiazol-4-ylmethyl)-3-(2-phenoxyethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
The canonical SMILES for 8-(2,1,3-benzoxadiazol-4-ylmethyl)-3-(2-phenoxyethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one is O=C1OC2(CCN(Cc3cccc4nonc34)CC2)CN1CCOc1ccccc1.
What is the InChIKey of 8-(2,1,3-benzoxadiazol-4-ylmethyl)-3-(2-phenoxyethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
The InChIKey is ZTHDURTXNYFRLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O4/c27-21-26(13-14-28-18-6-2-1-3-7-18)16-22(29-21)9-11-25(12-10-22)15-17-5-4-8-19-20(17)24-30-23-19/h1-8H,9-16H2.
What are the key properties of 8-(2,1,3-benzoxadiazol-4-ylmethyl)-3-(2-phenoxyethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
8-(2,1,3-benzoxadiazol-4-ylmethyl)-3-(2-phenoxyethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one has a molecular weight of 408.46 g/mol, XLogP of 3.09, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2,1,3-benzoxadiazol-4-ylmethyl)-3-(2-phenoxyethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one is sourced from PubChem (CID 70772370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).