2-(3-methylbut-2-enyl)-8-(4,5,6,7-tetrahydro-2,1-benzoxazole-3-carbonyl)-2,8-diazaspiro[4.5]decan-3-one

C21H29N3O3 — CID 122131140

IUPAC2-(3-methylbut-2-enyl)-8-(4,5,6,7-tetrahydro-2,1-benzoxazole-3-carbonyl)-2,8-diazaspiro[4.5]decan-3-one
SMILESCC(C)=CCN1CC2(CCN(C(=O)c3onc4c3CCCC4)CC2)CC1=O
InChIInChI=1S/C21H29N3O3/c1-15(2)7-10-24-14-21(13-18(24)25)8-11-23(12-9-21)20(26)19-16-5-3-4-6-17(16)22-27-19/h7H,3-6,8-14H2,1-2H3
InChIKeyXEFRLGYIDXMMKU-UHFFFAOYSA-N
MW371.48 g/mol
LogP2.97
Rot. Bonds3

About 2-(3-methylbut-2-enyl)-8-(4,5,6,7-tetrahydro-2,1-benzoxazole-3-carbonyl)-2,8-diazaspiro[4.5]decan-3-one

2-(3-methylbut-2-enyl)-8-(4,5,6,7-tetrahydro-2,1-benzoxazole-3-carbonyl)-2,8-diazaspiro[4.5]decan-3-one (PubChem CID 122131140) has the molecular formula C21H29N3O3 and a molecular weight of 371.48 g/mol. Its IUPAC name is 2-(3-methylbut-2-enyl)-8-(4,5,6,7-tetrahydro-2,1-benzoxazole-3-carbonyl)-2,8-diazaspiro[4.5]decan-3-one.

Molecular Properties

Compound Name2-(3-methylbut-2-enyl)-8-(4,5,6,7-tetrahydro-2,1-benzoxazole-3-carbonyl)-2,8-diazaspiro[4.5]decan-3-one
PubChem CID122131140
Molecular FormulaC21H29N3O3
Molecular Weight371.48 g/mol
Exact Mass371.22
IUPAC Name2-(3-methylbut-2-enyl)-8-(4,5,6,7-tetrahydro-2,1-benzoxazole-3-carbonyl)-2,8-diazaspiro[4.5]decan-3-one
SMILESCC(C)=CCN1CC2(CCN(C(=O)c3onc4c3CCCC4)CC2)CC1=O
InChIInChI=1S/C21H29N3O3/c1-15(2)7-10-24-14-21(13-18(24)25)8-11-23(12-9-21)20(26)19-16-5-3-4-6-17(16)22-27-19/h7H,3-6,8-14H2,1-2H3
InChIKeyXEFRLGYIDXMMKU-UHFFFAOYSA-N
XLogP2.97
TPSA66.65 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.48
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methylbut-2-enyl)-8-(4,5,6,7-tetrahydro-2,1-benzoxazole-3-carbonyl)-2,8-diazaspiro[4.5]decan-3-one?
The IUPAC name of 2-(3-methylbut-2-enyl)-8-(4,5,6,7-tetrahydro-2,1-benzoxazole-3-carbonyl)-2,8-diazaspiro[4.5]decan-3-one (CID 122131140) is 2-(3-methylbut-2-enyl)-8-(4,5,6,7-tetrahydro-2,1-benzoxazole-3-carbonyl)-2,8-diazaspiro[4.5]decan-3-one.
What is the SMILES notation for 2-(3-methylbut-2-enyl)-8-(4,5,6,7-tetrahydro-2,1-benzoxazole-3-carbonyl)-2,8-diazaspiro[4.5]decan-3-one?
The canonical SMILES for 2-(3-methylbut-2-enyl)-8-(4,5,6,7-tetrahydro-2,1-benzoxazole-3-carbonyl)-2,8-diazaspiro[4.5]decan-3-one is CC(C)=CCN1CC2(CCN(C(=O)c3onc4c3CCCC4)CC2)CC1=O.
What is the InChIKey of 2-(3-methylbut-2-enyl)-8-(4,5,6,7-tetrahydro-2,1-benzoxazole-3-carbonyl)-2,8-diazaspiro[4.5]decan-3-one?
The InChIKey is XEFRLGYIDXMMKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O3/c1-15(2)7-10-24-14-21(13-18(24)25)8-11-23(12-9-21)20(26)19-16-5-3-4-6-17(16)22-27-19/h7H,3-6,8-14H2,1-2H3.
What are the key properties of 2-(3-methylbut-2-enyl)-8-(4,5,6,7-tetrahydro-2,1-benzoxazole-3-carbonyl)-2,8-diazaspiro[4.5]decan-3-one?
2-(3-methylbut-2-enyl)-8-(4,5,6,7-tetrahydro-2,1-benzoxazole-3-carbonyl)-2,8-diazaspiro[4.5]decan-3-one has a molecular weight of 371.48 g/mol, XLogP of 2.97, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylbut-2-enyl)-8-(4,5,6,7-tetrahydro-2,1-benzoxazole-3-carbonyl)-2,8-diazaspiro[4.5]decan-3-one is sourced from PubChem (CID 122131140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).