8-(1,3-benzoxazol-2-yl)-3-methyl-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one

C21H22N4O2 — CID 24847089

IUPAC8-(1,3-benzoxazol-2-yl)-3-methyl-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
SMILESCN1CN(c2ccccc2)C2(CCN(c3nc4ccccc4o3)CC2)C1=O
InChIInChI=1S/C21H22N4O2/c1-23-15-25(16-7-3-2-4-8-16)21(19(23)26)11-13-24(14-12-21)20-22-17-9-5-6-10-18(17)27-20/h2-10H,11-15H2,1H3
InChIKeyWYLLMDIHVVJPCX-UHFFFAOYSA-N
MW362.43 g/mol
LogP3.10
Rot. Bonds2

About 8-(1,3-benzoxazol-2-yl)-3-methyl-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one

8-(1,3-benzoxazol-2-yl)-3-methyl-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one (PubChem CID 24847089) has the molecular formula C21H22N4O2 and a molecular weight of 362.43 g/mol. Its IUPAC name is 8-(1,3-benzoxazol-2-yl)-3-methyl-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one.

Molecular Properties

Compound Name8-(1,3-benzoxazol-2-yl)-3-methyl-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
PubChem CID24847089
Molecular FormulaC21H22N4O2
Molecular Weight362.43 g/mol
Exact Mass362.17
IUPAC Name8-(1,3-benzoxazol-2-yl)-3-methyl-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
SMILESCN1CN(c2ccccc2)C2(CCN(c3nc4ccccc4o3)CC2)C1=O
InChIInChI=1S/C21H22N4O2/c1-23-15-25(16-7-3-2-4-8-16)21(19(23)26)11-13-24(14-12-21)20-22-17-9-5-6-10-18(17)27-20/h2-10H,11-15H2,1H3
InChIKeyWYLLMDIHVVJPCX-UHFFFAOYSA-N
XLogP3.10
TPSA52.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-(1,3-benzoxazol-2-yl)-3-methyl-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
The IUPAC name of 8-(1,3-benzoxazol-2-yl)-3-methyl-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one (CID 24847089) is 8-(1,3-benzoxazol-2-yl)-3-methyl-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one.
What is the SMILES notation for 8-(1,3-benzoxazol-2-yl)-3-methyl-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
The canonical SMILES for 8-(1,3-benzoxazol-2-yl)-3-methyl-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one is CN1CN(c2ccccc2)C2(CCN(c3nc4ccccc4o3)CC2)C1=O.
What is the InChIKey of 8-(1,3-benzoxazol-2-yl)-3-methyl-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
The InChIKey is WYLLMDIHVVJPCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O2/c1-23-15-25(16-7-3-2-4-8-16)21(19(23)26)11-13-24(14-12-21)20-22-17-9-5-6-10-18(17)27-20/h2-10H,11-15H2,1H3.
What are the key properties of 8-(1,3-benzoxazol-2-yl)-3-methyl-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
8-(1,3-benzoxazol-2-yl)-3-methyl-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one has a molecular weight of 362.43 g/mol, XLogP of 3.10, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(1,3-benzoxazol-2-yl)-3-methyl-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one is sourced from PubChem (CID 24847089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).