1-[3-(4-methylphenyl)-1-oxa-2,4,8-triazaspiro[4.5]dec-3-en-8-yl]-2-phenoxyethanone

C21H23N3O3 — CID 91916751

IUPAC1-[3-(4-methylphenyl)-1-oxa-2,4,8-triazaspiro[4.5]dec-3-en-8-yl]-2-phenoxyethanone
SMILESCc1ccc(C2=NC3(CCN(C(=O)COc4ccccc4)CC3)ON2)cc1
InChIInChI=1S/C21H23N3O3/c1-16-7-9-17(10-8-16)20-22-21(27-23-20)11-13-24(14-12-21)19(25)15-26-18-5-3-2-4-6-18/h2-10H,11-15H2,1H3,(H,22,23)
InChIKeySLAHVFRINJTYRC-UHFFFAOYSA-N
MW365.43 g/mol
LogP2.67
Rot. Bonds4

About 1-[3-(4-methylphenyl)-1-oxa-2,4,8-triazaspiro[4.5]dec-3-en-8-yl]-2-phenoxyethanone

1-[3-(4-methylphenyl)-1-oxa-2,4,8-triazaspiro[4.5]dec-3-en-8-yl]-2-phenoxyethanone (PubChem CID 91916751) has the molecular formula C21H23N3O3 and a molecular weight of 365.43 g/mol. Its IUPAC name is 1-[3-(4-methylphenyl)-1-oxa-2,4,8-triazaspiro[4.5]dec-3-en-8-yl]-2-phenoxyethanone.

Molecular Properties

Compound Name1-[3-(4-methylphenyl)-1-oxa-2,4,8-triazaspiro[4.5]dec-3-en-8-yl]-2-phenoxyethanone
PubChem CID91916751
Molecular FormulaC21H23N3O3
Molecular Weight365.43 g/mol
Exact Mass365.17
IUPAC Name1-[3-(4-methylphenyl)-1-oxa-2,4,8-triazaspiro[4.5]dec-3-en-8-yl]-2-phenoxyethanone
SMILESCc1ccc(C2=NC3(CCN(C(=O)COc4ccccc4)CC3)ON2)cc1
InChIInChI=1S/C21H23N3O3/c1-16-7-9-17(10-8-16)20-22-21(27-23-20)11-13-24(14-12-21)19(25)15-26-18-5-3-2-4-6-18/h2-10H,11-15H2,1H3,(H,22,23)
InChIKeySLAHVFRINJTYRC-UHFFFAOYSA-N
XLogP2.67
TPSA63.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[3-(4-methylphenyl)-1-oxa-2,4,8-triazaspiro[4.5]dec-3-en-8-yl]-2-phenoxyethanone with MolForge

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Related Compounds

3-(3-methoxyphenyl)-1-[3-(4-methylphenyl)-1-oxa-2,4,8-triazaspiro[4.5]dec-3-en-8-yl]propan-1-one
CID 91906500
2-(2-methoxyphenyl)-1-(3-phenyl-1-oxa-2,4,8-triazaspiro[4.5]dec-3-en-8-yl)ethanone
CID 91888910
1-(4,4-dimethylpiperidin-1-yl)-2-(4-methylphenoxy)ethanone
CID 110738619
1-(6-azaspiro[2.5]octan-6-yl)-2-phenoxyethanone
CID 97399323
1-(aziridin-1-yl)-2-phenoxyethanone
CID 3053844
1-(4-hydroxy-4-methylpiperidin-1-yl)-2-(4-methylphenoxy)ethanone
CID 80706485
phenyl 4-[2-(4-methylphenoxy)acetyl]piperazine-1-carboxylate
CID 110365947
1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-(4-methylphenoxy)ethanone
CID 110755929
1-(4-methylphenyl)-2-[4-(2-phenoxyacetyl)piperazin-1-yl]ethanone
CID 110366355
2-(4-methylphenoxy)-1-(4-phenyl-4-pyrrolidin-1-ylpiperidin-1-yl)ethanone
CID 110409373
1-[(3S,4R)-3,4-dihydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-(4-methylphenoxy)ethanone
CID 163309558
2-(4-methylphenoxy)-1-morpholin-4-ylethanone
CID 674914

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-methylphenyl)-1-oxa-2,4,8-triazaspiro[4.5]dec-3-en-8-yl]-2-phenoxyethanone?
The IUPAC name of 1-[3-(4-methylphenyl)-1-oxa-2,4,8-triazaspiro[4.5]dec-3-en-8-yl]-2-phenoxyethanone (CID 91916751) is 1-[3-(4-methylphenyl)-1-oxa-2,4,8-triazaspiro[4.5]dec-3-en-8-yl]-2-phenoxyethanone.
What is the SMILES notation for 1-[3-(4-methylphenyl)-1-oxa-2,4,8-triazaspiro[4.5]dec-3-en-8-yl]-2-phenoxyethanone?
The canonical SMILES for 1-[3-(4-methylphenyl)-1-oxa-2,4,8-triazaspiro[4.5]dec-3-en-8-yl]-2-phenoxyethanone is Cc1ccc(C2=NC3(CCN(C(=O)COc4ccccc4)CC3)ON2)cc1.
What is the InChIKey of 1-[3-(4-methylphenyl)-1-oxa-2,4,8-triazaspiro[4.5]dec-3-en-8-yl]-2-phenoxyethanone?
The InChIKey is SLAHVFRINJTYRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O3/c1-16-7-9-17(10-8-16)20-22-21(27-23-20)11-13-24(14-12-21)19(25)15-26-18-5-3-2-4-6-18/h2-10H,11-15H2,1H3,(H,22,23).
What are the key properties of 1-[3-(4-methylphenyl)-1-oxa-2,4,8-triazaspiro[4.5]dec-3-en-8-yl]-2-phenoxyethanone?
1-[3-(4-methylphenyl)-1-oxa-2,4,8-triazaspiro[4.5]dec-3-en-8-yl]-2-phenoxyethanone has a molecular weight of 365.43 g/mol, XLogP of 2.67, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-methylphenyl)-1-oxa-2,4,8-triazaspiro[4.5]dec-3-en-8-yl]-2-phenoxyethanone is sourced from PubChem (CID 91916751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).