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

C22H25N3O2 — CID 91906499

IUPAC1-[3-(4-methylphenyl)-1-oxa-2,4,8-triazaspiro[4.5]dec-3-en-8-yl]-3-phenylpropan-1-one
SMILESCc1ccc(C2=NC3(CCN(C(=O)CCc4ccccc4)CC3)ON2)cc1
InChIInChI=1S/C22H25N3O2/c1-17-7-10-19(11-8-17)21-23-22(27-24-21)13-15-25(16-14-22)20(26)12-9-18-5-3-2-4-6-18/h2-8,10-11H,9,12-16H2,1H3,(H,23,24)
InChIKeyYVYDAOVVTSPIDQ-UHFFFAOYSA-N
MW363.46 g/mol
LogP3.23
Rot. Bonds4

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

1-[3-(4-methylphenyl)-1-oxa-2,4,8-triazaspiro[4.5]dec-3-en-8-yl]-3-phenylpropan-1-one (PubChem CID 91906499) has the molecular formula C22H25N3O2 and a molecular weight of 363.46 g/mol. Its IUPAC name is 1-[3-(4-methylphenyl)-1-oxa-2,4,8-triazaspiro[4.5]dec-3-en-8-yl]-3-phenylpropan-1-one.

Molecular Properties

Compound Name1-[3-(4-methylphenyl)-1-oxa-2,4,8-triazaspiro[4.5]dec-3-en-8-yl]-3-phenylpropan-1-one
PubChem CID91906499
Molecular FormulaC22H25N3O2
Molecular Weight363.46 g/mol
Exact Mass363.19
IUPAC Name1-[3-(4-methylphenyl)-1-oxa-2,4,8-triazaspiro[4.5]dec-3-en-8-yl]-3-phenylpropan-1-one
SMILESCc1ccc(C2=NC3(CCN(C(=O)CCc4ccccc4)CC3)ON2)cc1
InChIInChI=1S/C22H25N3O2/c1-17-7-10-19(11-8-17)21-23-22(27-24-21)13-15-25(16-14-22)20(26)12-9-18-5-3-2-4-6-18/h2-8,10-11H,9,12-16H2,1H3,(H,23,24)
InChIKeyYVYDAOVVTSPIDQ-UHFFFAOYSA-N
XLogP3.23
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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]-3-phenylpropan-1-one?
The IUPAC name of 1-[3-(4-methylphenyl)-1-oxa-2,4,8-triazaspiro[4.5]dec-3-en-8-yl]-3-phenylpropan-1-one (CID 91906499) is 1-[3-(4-methylphenyl)-1-oxa-2,4,8-triazaspiro[4.5]dec-3-en-8-yl]-3-phenylpropan-1-one.
What is the SMILES notation for 1-[3-(4-methylphenyl)-1-oxa-2,4,8-triazaspiro[4.5]dec-3-en-8-yl]-3-phenylpropan-1-one?
The canonical SMILES for 1-[3-(4-methylphenyl)-1-oxa-2,4,8-triazaspiro[4.5]dec-3-en-8-yl]-3-phenylpropan-1-one is Cc1ccc(C2=NC3(CCN(C(=O)CCc4ccccc4)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]-3-phenylpropan-1-one?
The InChIKey is YVYDAOVVTSPIDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O2/c1-17-7-10-19(11-8-17)21-23-22(27-24-21)13-15-25(16-14-22)20(26)12-9-18-5-3-2-4-6-18/h2-8,10-11H,9,12-16H2,1H3,(H,23,24).
What are the key properties of 1-[3-(4-methylphenyl)-1-oxa-2,4,8-triazaspiro[4.5]dec-3-en-8-yl]-3-phenylpropan-1-one?
1-[3-(4-methylphenyl)-1-oxa-2,4,8-triazaspiro[4.5]dec-3-en-8-yl]-3-phenylpropan-1-one has a molecular weight of 363.46 g/mol, XLogP of 3.23, 4 rotatable bonds, 1 hydrogen bond donors, and 4 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]-3-phenylpropan-1-one is sourced from PubChem (CID 91906499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).