7-[[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one

C18H18N4O2S — CID 71754702

IUPAC7-[[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESO=c1cccc2n1C[C@@H]1C[C@H]2CN(Cc2cc(=O)n3ccsc3n2)C1
InChIInChI=1S/C18H18N4O2S/c23-16-3-1-2-15-13-6-12(9-22(15)16)8-20(10-13)11-14-7-17(24)21-4-5-25-18(21)19-14/h1-5,7,12-13H,6,8-11H2/t12-,13+/m1/s1
InChIKeyXIGIBFSEBMFGPF-OLZOCXBDSA-N
MW354.44 g/mol
LogP1.54
Rot. Bonds2

About 7-[[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one

7-[[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one (PubChem CID 71754702) has the molecular formula C18H18N4O2S and a molecular weight of 354.44 g/mol. Its IUPAC name is 7-[[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name7-[[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
PubChem CID71754702
Molecular FormulaC18H18N4O2S
Molecular Weight354.44 g/mol
Exact Mass354.12
IUPAC Name7-[[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESO=c1cccc2n1C[C@@H]1C[C@H]2CN(Cc2cc(=O)n3ccsc3n2)C1
InChIInChI=1S/C18H18N4O2S/c23-16-3-1-2-15-13-6-12(9-22(15)16)8-20(10-13)11-14-7-17(24)21-4-5-25-18(21)19-14/h1-5,7,12-13H,6,8-11H2/t12-,13+/m1/s1
InChIKeyXIGIBFSEBMFGPF-OLZOCXBDSA-N
XLogP1.54
TPSA59.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.44
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 7-[[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 7-[[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one (CID 71754702) is 7-[[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 7-[[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 7-[[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one is O=c1cccc2n1C[C@@H]1C[C@H]2CN(Cc2cc(=O)n3ccsc3n2)C1.
What is the InChIKey of 7-[[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is XIGIBFSEBMFGPF-OLZOCXBDSA-N. The full InChI is InChI=1S/C18H18N4O2S/c23-16-3-1-2-15-13-6-12(9-22(15)16)8-20(10-13)11-14-7-17(24)21-4-5-25-18(21)19-14/h1-5,7,12-13H,6,8-11H2/t12-,13+/m1/s1.
What are the key properties of 7-[[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
7-[[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 354.44 g/mol, XLogP of 1.54, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 71754702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).