3-(3-methoxyphenyl)-1-(3-phenyl-1-oxa-2,4,8-triazaspiro[4.5]dec-3-en-8-yl)propan-1-one

C22H25N3O3 — CID 91906508

IUPAC3-(3-methoxyphenyl)-1-(3-phenyl-1-oxa-2,4,8-triazaspiro[4.5]dec-3-en-8-yl)propan-1-one
SMILESCOc1cccc(CCC(=O)N2CCC3(CC2)N=C(c2ccccc2)NO3)c1
InChIInChI=1S/C22H25N3O3/c1-27-19-9-5-6-17(16-19)10-11-20(26)25-14-12-22(13-15-25)23-21(24-28-22)18-7-3-2-4-8-18/h2-9,16H,10-15H2,1H3,(H,23,24)
InChIKeyKCUZYASKOFCYSV-UHFFFAOYSA-N
MW379.46 g/mol
LogP2.93
Rot. Bonds5

About 3-(3-methoxyphenyl)-1-(3-phenyl-1-oxa-2,4,8-triazaspiro[4.5]dec-3-en-8-yl)propan-1-one

3-(3-methoxyphenyl)-1-(3-phenyl-1-oxa-2,4,8-triazaspiro[4.5]dec-3-en-8-yl)propan-1-one (PubChem CID 91906508) has the molecular formula C22H25N3O3 and a molecular weight of 379.46 g/mol. Its IUPAC name is 3-(3-methoxyphenyl)-1-(3-phenyl-1-oxa-2,4,8-triazaspiro[4.5]dec-3-en-8-yl)propan-1-one.

Molecular Properties

Compound Name3-(3-methoxyphenyl)-1-(3-phenyl-1-oxa-2,4,8-triazaspiro[4.5]dec-3-en-8-yl)propan-1-one
PubChem CID91906508
Molecular FormulaC22H25N3O3
Molecular Weight379.46 g/mol
Exact Mass379.19
IUPAC Name3-(3-methoxyphenyl)-1-(3-phenyl-1-oxa-2,4,8-triazaspiro[4.5]dec-3-en-8-yl)propan-1-one
SMILESCOc1cccc(CCC(=O)N2CCC3(CC2)N=C(c2ccccc2)NO3)c1
InChIInChI=1S/C22H25N3O3/c1-27-19-9-5-6-17(16-19)10-11-20(26)25-14-12-22(13-15-25)23-21(24-28-22)18-7-3-2-4-8-18/h2-9,16H,10-15H2,1H3,(H,23,24)
InChIKeyKCUZYASKOFCYSV-UHFFFAOYSA-N
XLogP2.93
TPSA63.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(3-methoxyphenyl)-1-(3-phenyl-1-oxa-2,4,8-triazaspiro[4.5]dec-3-en-8-yl)propan-1-one?
The IUPAC name of 3-(3-methoxyphenyl)-1-(3-phenyl-1-oxa-2,4,8-triazaspiro[4.5]dec-3-en-8-yl)propan-1-one (CID 91906508) is 3-(3-methoxyphenyl)-1-(3-phenyl-1-oxa-2,4,8-triazaspiro[4.5]dec-3-en-8-yl)propan-1-one.
What is the SMILES notation for 3-(3-methoxyphenyl)-1-(3-phenyl-1-oxa-2,4,8-triazaspiro[4.5]dec-3-en-8-yl)propan-1-one?
The canonical SMILES for 3-(3-methoxyphenyl)-1-(3-phenyl-1-oxa-2,4,8-triazaspiro[4.5]dec-3-en-8-yl)propan-1-one is COc1cccc(CCC(=O)N2CCC3(CC2)N=C(c2ccccc2)NO3)c1.
What is the InChIKey of 3-(3-methoxyphenyl)-1-(3-phenyl-1-oxa-2,4,8-triazaspiro[4.5]dec-3-en-8-yl)propan-1-one?
The InChIKey is KCUZYASKOFCYSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O3/c1-27-19-9-5-6-17(16-19)10-11-20(26)25-14-12-22(13-15-25)23-21(24-28-22)18-7-3-2-4-8-18/h2-9,16H,10-15H2,1H3,(H,23,24).
What are the key properties of 3-(3-methoxyphenyl)-1-(3-phenyl-1-oxa-2,4,8-triazaspiro[4.5]dec-3-en-8-yl)propan-1-one?
3-(3-methoxyphenyl)-1-(3-phenyl-1-oxa-2,4,8-triazaspiro[4.5]dec-3-en-8-yl)propan-1-one has a molecular weight of 379.46 g/mol, XLogP of 2.93, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methoxyphenyl)-1-(3-phenyl-1-oxa-2,4,8-triazaspiro[4.5]dec-3-en-8-yl)propan-1-one is sourced from PubChem (CID 91906508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).