8-[2-(azepan-1-yl)acetyl]-3-hexyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one

C21H37N3O3 — CID 70744928

IUPAC8-[2-(azepan-1-yl)acetyl]-3-hexyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
SMILESCCCCCCN1CC2(CCN(C(=O)CN3CCCCCC3)CC2)OC1=O
InChIInChI=1S/C21H37N3O3/c1-2-3-4-9-14-24-18-21(27-20(24)26)10-15-23(16-11-21)19(25)17-22-12-7-5-6-8-13-22/h2-18H2,1H3
InChIKeyHXJOKPNLDXNGMS-UHFFFAOYSA-N
MW379.55 g/mol
LogP3.26
Rot. Bonds7

About 8-[2-(azepan-1-yl)acetyl]-3-hexyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one

8-[2-(azepan-1-yl)acetyl]-3-hexyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one (PubChem CID 70744928) has the molecular formula C21H37N3O3 and a molecular weight of 379.55 g/mol. Its IUPAC name is 8-[2-(azepan-1-yl)acetyl]-3-hexyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one.

Molecular Properties

Compound Name8-[2-(azepan-1-yl)acetyl]-3-hexyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
PubChem CID70744928
Molecular FormulaC21H37N3O3
Molecular Weight379.55 g/mol
Exact Mass379.28
IUPAC Name8-[2-(azepan-1-yl)acetyl]-3-hexyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
SMILESCCCCCCN1CC2(CCN(C(=O)CN3CCCCCC3)CC2)OC1=O
InChIInChI=1S/C21H37N3O3/c1-2-3-4-9-14-24-18-21(27-20(24)26)10-15-23(16-11-21)19(25)17-22-12-7-5-6-8-13-22/h2-18H2,1H3
InChIKeyHXJOKPNLDXNGMS-UHFFFAOYSA-N
XLogP3.26
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.55
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-hexyl-8-[2-(4-hydroxypiperidin-1-yl)acetyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 70765516
3-hexyl-8-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 70740474
8-[2-(azepan-1-yl)acetyl]-3-[2-[2-methoxyethyl(methyl)amino]ethyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 70734112
8-[(1S,5R)-3-azabicyclo[3.1.0]hexane-6-carbonyl]-3-hexyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 70713687
3-hexyl-8-(2-methylpyrimidine-5-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 70776384
3-hexyl-8-(1-methylpyrazole-4-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 70716389
3-hexyl-8-[(2R)-2-hydroxy-2-phenylacetyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 70718560
3-[2-(4-ethylpiperazin-1-yl)ethyl]-8-(2-hydroxyacetyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 70727405
3-hexyl-8-(2-methyl-1,3-thiazole-5-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 70768749
3-(2-ethylbutyl)-8-[2-(3-methylpiperidin-1-yl)acetyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 70760970
8-(2-aminoacetyl)-3-[2-(4-ethylpiperazin-1-yl)ethyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one;dihydrochloride
CID 154895699
8-[(2-ethylpyrimidin-5-yl)methyl]-3-hexyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 70707070

Frequently Asked Questions

What is the IUPAC name of 8-[2-(azepan-1-yl)acetyl]-3-hexyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
The IUPAC name of 8-[2-(azepan-1-yl)acetyl]-3-hexyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one (CID 70744928) is 8-[2-(azepan-1-yl)acetyl]-3-hexyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one.
What is the SMILES notation for 8-[2-(azepan-1-yl)acetyl]-3-hexyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
The canonical SMILES for 8-[2-(azepan-1-yl)acetyl]-3-hexyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one is CCCCCCN1CC2(CCN(C(=O)CN3CCCCCC3)CC2)OC1=O.
What is the InChIKey of 8-[2-(azepan-1-yl)acetyl]-3-hexyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
The InChIKey is HXJOKPNLDXNGMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37N3O3/c1-2-3-4-9-14-24-18-21(27-20(24)26)10-15-23(16-11-21)19(25)17-22-12-7-5-6-8-13-22/h2-18H2,1H3.
What are the key properties of 8-[2-(azepan-1-yl)acetyl]-3-hexyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
8-[2-(azepan-1-yl)acetyl]-3-hexyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one has a molecular weight of 379.55 g/mol, XLogP of 3.26, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-(azepan-1-yl)acetyl]-3-hexyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one is sourced from PubChem (CID 70744928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).