5-[(2S)-oxolane-2-carbonyl]-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one

C16H17N3O3 — CID 129417447

IUPAC5-[(2S)-oxolane-2-carbonyl]-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one
SMILESO=C([C@@H]1CCCO1)N1CCc2nc3ccccn3c(=O)c2C1
InChIInChI=1S/C16H17N3O3/c20-15-11-10-18(16(21)13-4-3-9-22-13)8-6-12(11)17-14-5-1-2-7-19(14)15/h1-2,5,7,13H,3-4,6,8-10H2/t13-/m0/s1
InChIKeyOTVRMPYVFZQIFF-ZDUSSCGKSA-N
MW299.33 g/mol
LogP0.76
Rot. Bonds1

About 5-[(2S)-oxolane-2-carbonyl]-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one

5-[(2S)-oxolane-2-carbonyl]-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one (PubChem CID 129417447) has the molecular formula C16H17N3O3 and a molecular weight of 299.33 g/mol. Its IUPAC name is 5-[(2S)-oxolane-2-carbonyl]-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one.

Molecular Properties

Compound Name5-[(2S)-oxolane-2-carbonyl]-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one
PubChem CID129417447
Molecular FormulaC16H17N3O3
Molecular Weight299.33 g/mol
Exact Mass299.13
IUPAC Name5-[(2S)-oxolane-2-carbonyl]-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one
SMILESO=C([C@@H]1CCCO1)N1CCc2nc3ccccn3c(=O)c2C1
InChIInChI=1S/C16H17N3O3/c20-15-11-10-18(16(21)13-4-3-9-22-13)8-6-12(11)17-14-5-1-2-7-19(14)15/h1-2,5,7,13H,3-4,6,8-10H2/t13-/m0/s1
InChIKeyOTVRMPYVFZQIFF-ZDUSSCGKSA-N
XLogP0.76
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 50.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 5-[(2S)-oxolane-2-carbonyl]-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one with MolForge

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Related Compounds

5-[(Z)-2-methyl-3-phenylprop-2-enoyl]-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one
CID 91818310
[(2R)-oxolan-2-yl]-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methanone
CID 35896294
[(2S)-oxolan-2-yl]-(4-phenyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methanone
CID 124788089
13-chloro-5-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one
CID 100749823
1,2,3,4-tetrahydropyrido[2,1-b]quinazolin-11-one
CID 523987
oxolan-2-yl-(2-phenyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl)methanone
CID 169413850
2-[2-[4-(oxolane-2-carbonyl)piperazin-1-yl]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 56808191
(4-benzylidenepiperidin-1-yl)-(oxolan-2-yl)methanone
CID 71977470
1-[4-[4-(methylamino)-6-(oxolane-2-carbonyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]piperidin-1-yl]ethanone
CID 110262134
[4-(4-fluorophenoxy)-2-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-[(2R)-oxolan-2-yl]methanone
CID 92570243
3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl(oxolan-2-yl)methanone
CID 110646755
6-(oxane-4-carbonyl)-2-[1-(oxolane-2-carbonyl)piperidin-4-yl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136795990

Frequently Asked Questions

What is the IUPAC name of 5-[(2S)-oxolane-2-carbonyl]-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one?
The IUPAC name of 5-[(2S)-oxolane-2-carbonyl]-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one (CID 129417447) is 5-[(2S)-oxolane-2-carbonyl]-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one.
What is the SMILES notation for 5-[(2S)-oxolane-2-carbonyl]-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one?
The canonical SMILES for 5-[(2S)-oxolane-2-carbonyl]-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one is O=C([C@@H]1CCCO1)N1CCc2nc3ccccn3c(=O)c2C1.
What is the InChIKey of 5-[(2S)-oxolane-2-carbonyl]-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one?
The InChIKey is OTVRMPYVFZQIFF-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H17N3O3/c20-15-11-10-18(16(21)13-4-3-9-22-13)8-6-12(11)17-14-5-1-2-7-19(14)15/h1-2,5,7,13H,3-4,6,8-10H2/t13-/m0/s1.
What are the key properties of 5-[(2S)-oxolane-2-carbonyl]-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one?
5-[(2S)-oxolane-2-carbonyl]-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one has a molecular weight of 299.33 g/mol, XLogP of 0.76, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2S)-oxolane-2-carbonyl]-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one is sourced from PubChem (CID 129417447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).