5-methyl-2-[2-(6-oxobenzo[c]chromen-3-yl)oxypropanoyl]-2,5,7-triazaspiro[3.4]octan-6-one

C22H21N3O5 — CID 146043344

IUPAC5-methyl-2-[2-(6-oxobenzo[c]chromen-3-yl)oxypropanoyl]-2,5,7-triazaspiro[3.4]octan-6-one
SMILESCC(Oc1ccc2c(c1)oc(=O)c1ccccc12)C(=O)N1CC2(CNC(=O)N2C)C1
InChIInChI=1S/C22H21N3O5/c1-13(19(26)25-11-22(12-25)10-23-21(28)24(22)2)29-14-7-8-16-15-5-3-4-6-17(15)20(27)30-18(16)9-14/h3-9,13H,10-12H2,1-2H3,(H,23,28)
InChIKeyNIJNYOJGXWSLPG-UHFFFAOYSA-N
MW407.43 g/mol
LogP1.95
Rot. Bonds3

About 5-methyl-2-[2-(6-oxobenzo[c]chromen-3-yl)oxypropanoyl]-2,5,7-triazaspiro[3.4]octan-6-one

5-methyl-2-[2-(6-oxobenzo[c]chromen-3-yl)oxypropanoyl]-2,5,7-triazaspiro[3.4]octan-6-one (PubChem CID 146043344) has the molecular formula C22H21N3O5 and a molecular weight of 407.43 g/mol. Its IUPAC name is 5-methyl-2-[2-(6-oxobenzo[c]chromen-3-yl)oxypropanoyl]-2,5,7-triazaspiro[3.4]octan-6-one.

Molecular Properties

Compound Name5-methyl-2-[2-(6-oxobenzo[c]chromen-3-yl)oxypropanoyl]-2,5,7-triazaspiro[3.4]octan-6-one
PubChem CID146043344
Molecular FormulaC22H21N3O5
Molecular Weight407.43 g/mol
Exact Mass407.15
IUPAC Name5-methyl-2-[2-(6-oxobenzo[c]chromen-3-yl)oxypropanoyl]-2,5,7-triazaspiro[3.4]octan-6-one
SMILESCC(Oc1ccc2c(c1)oc(=O)c1ccccc12)C(=O)N1CC2(CNC(=O)N2C)C1
InChIInChI=1S/C22H21N3O5/c1-13(19(26)25-11-22(12-25)10-23-21(28)24(22)2)29-14-7-8-16-15-5-3-4-6-17(15)20(27)30-18(16)9-14/h3-9,13H,10-12H2,1-2H3,(H,23,28)
InChIKeyNIJNYOJGXWSLPG-UHFFFAOYSA-N
XLogP1.95
TPSA92.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.43
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

3-[(2R)-1-[4-(4-fluorophenyl)piperazin-1-yl]-1-oxopropan-2-yl]oxybenzo[c]chromen-6-one
CID 41068327
3-[(2S)-3-oxobutan-2-yl]oxybenzo[c]chromen-6-one
CID 914972
5-methyl-2-[2-[(6-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]propanoyl]-2,5,7-triazaspiro[3.4]octan-6-one
CID 171907228
3-[1-oxo-1-(1,5,7-trimethyl-3,7-diazabicyclo[3.3.1]nonan-3-yl)propan-2-yl]oxy-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
CID 171911231
(2R)-2-(6-oxobenzo[c]chromen-3-yl)oxy-N-(pyridin-4-ylmethyl)propanamide
CID 7583822
(2S)-2-(6-oxobenzo[c]chromen-3-yl)oxy-N-(pyridin-4-ylmethyl)propanamide
CID 7583820
(2S)-N-(3-imidazol-1-ylpropyl)-2-(6-oxobenzo[c]chromen-3-yl)oxypropanamide
CID 40512539
2-(8-methoxy-6-oxobenzo[c]chromen-3-yl)oxypropanoic acid
CID 2906441
7-[1-[(3aS,6aR)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]-1-oxopropan-2-yl]oxy-3,4-dimethylchromen-2-one
CID 171912849
4-ethyl-7-[1-oxo-1-(1,5,7-trimethyl-3,7-diazabicyclo[3.3.1]nonan-3-yl)propan-2-yl]oxychromen-2-one
CID 171908811
methyl (2S)-2-(6-oxobenzo[c]chromen-3-yl)oxybutanoate
CID 7085258
propan-2-yl 2-(6-oxobenzo[c]chromen-3-yl)oxyacetate
CID 701972

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-[2-(6-oxobenzo[c]chromen-3-yl)oxypropanoyl]-2,5,7-triazaspiro[3.4]octan-6-one?
The IUPAC name of 5-methyl-2-[2-(6-oxobenzo[c]chromen-3-yl)oxypropanoyl]-2,5,7-triazaspiro[3.4]octan-6-one (CID 146043344) is 5-methyl-2-[2-(6-oxobenzo[c]chromen-3-yl)oxypropanoyl]-2,5,7-triazaspiro[3.4]octan-6-one.
What is the SMILES notation for 5-methyl-2-[2-(6-oxobenzo[c]chromen-3-yl)oxypropanoyl]-2,5,7-triazaspiro[3.4]octan-6-one?
The canonical SMILES for 5-methyl-2-[2-(6-oxobenzo[c]chromen-3-yl)oxypropanoyl]-2,5,7-triazaspiro[3.4]octan-6-one is CC(Oc1ccc2c(c1)oc(=O)c1ccccc12)C(=O)N1CC2(CNC(=O)N2C)C1.
What is the InChIKey of 5-methyl-2-[2-(6-oxobenzo[c]chromen-3-yl)oxypropanoyl]-2,5,7-triazaspiro[3.4]octan-6-one?
The InChIKey is NIJNYOJGXWSLPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O5/c1-13(19(26)25-11-22(12-25)10-23-21(28)24(22)2)29-14-7-8-16-15-5-3-4-6-17(15)20(27)30-18(16)9-14/h3-9,13H,10-12H2,1-2H3,(H,23,28).
What are the key properties of 5-methyl-2-[2-(6-oxobenzo[c]chromen-3-yl)oxypropanoyl]-2,5,7-triazaspiro[3.4]octan-6-one?
5-methyl-2-[2-(6-oxobenzo[c]chromen-3-yl)oxypropanoyl]-2,5,7-triazaspiro[3.4]octan-6-one has a molecular weight of 407.43 g/mol, XLogP of 1.95, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-[2-(6-oxobenzo[c]chromen-3-yl)oxypropanoyl]-2,5,7-triazaspiro[3.4]octan-6-one is sourced from PubChem (CID 146043344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).