[(1R,5R,7S)-4,4-dioxo-3-(pyridin-4-ylmethyl)-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecan-9-yl]-(5-methyl-1,2-oxazol-3-yl)methanone

C18H20N4O5S — CID 133136509

About [(1R,5R,7S)-4,4-dioxo-3-(pyridin-4-ylmethyl)-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecan-9-yl]-(5-methyl-1,2-oxazol-3-yl)methanone

[(1R,5R,7S)-4,4-dioxo-3-(pyridin-4-ylmethyl)-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecan-9-yl]-(5-methyl-1,2-oxazol-3-yl)methanone (PubChem CID 133136509) has the molecular formula C18H20N4O5S and a molecular weight of 404.45 g/mol. Its IUPAC name is [(1R,5R,7S)-4,4-dioxo-3-(pyridin-4-ylmethyl)-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecan-9-yl]-(5-methyl-1,2-oxazol-3-yl)methanone.

Molecular Properties

• Compound Name: [(1R,5R,7S)-4,4-dioxo-3-(pyridin-4-ylmethyl)-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecan-9-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
• PubChem CID: 133136509
• Molecular Formula: C18H20N4O5S
• Molecular Weight: 404.45 g/mol
• Exact Mass: 404.12
• IUPAC Name: [(1R,5R,7S)-4,4-dioxo-3-(pyridin-4-ylmethyl)-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecan-9-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
• SMILES: Cc1cc(C(=O)N2C[C@@H]3C[C@@H]4[C@@](C2)(CN(Cc2ccncc2)S4(=O)=O)O3)no1
• InChI: InChI=1S/C18H20N4O5S/c1-12-6-15(20-27-12)17(23)21-9-14-7-16-18(10-21,26-14)11-22(28(16,24)25)8-13-2-4-19-5-3-13/h2-6,14,16H,7-11H2,1H3/t14-,16+,18+/m0/s1
• InChIKey: JGSRKBWXCIZGLP-YXJHDRRASA-N
• XLogP: 0.58
• TPSA: 105.84 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	404.45
LogP ≤ 5	0.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(1R,5R,7S)-4,4-dioxo-3-(pyridin-4-ylmethyl)-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecan-9-yl]-(5-methyl-1,2-oxazol-3-yl)methanone?

The IUPAC name of [(1R,5R,7S)-4,4-dioxo-3-(pyridin-4-ylmethyl)-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecan-9-yl]-(5-methyl-1,2-oxazol-3-yl)methanone (CID 133136509) is [(1R,5R,7S)-4,4-dioxo-3-(pyridin-4-ylmethyl)-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecan-9-yl]-(5-methyl-1,2-oxazol-3-yl)methanone.

What is the SMILES notation for [(1R,5R,7S)-4,4-dioxo-3-(pyridin-4-ylmethyl)-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecan-9-yl]-(5-methyl-1,2-oxazol-3-yl)methanone?

The canonical SMILES for [(1R,5R,7S)-4,4-dioxo-3-(pyridin-4-ylmethyl)-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecan-9-yl]-(5-methyl-1,2-oxazol-3-yl)methanone is Cc1cc(C(=O)N2C[C@@H]3C[C@@H]4[C@@](C2)(CN(Cc2ccncc2)S4(=O)=O)O3)no1.

What is the InChIKey of [(1R,5R,7S)-4,4-dioxo-3-(pyridin-4-ylmethyl)-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecan-9-yl]-(5-methyl-1,2-oxazol-3-yl)methanone?

The InChIKey is JGSRKBWXCIZGLP-YXJHDRRASA-N. The full InChI is InChI=1S/C18H20N4O5S/c1-12-6-15(20-27-12)17(23)21-9-14-7-16-18(10-21,26-14)11-22(28(16,24)25)8-13-2-4-19-5-3-13/h2-6,14,16H,7-11H2,1H3/t14-,16+,18+/m0/s1.

What are the key properties of [(1R,5R,7S)-4,4-dioxo-3-(pyridin-4-ylmethyl)-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecan-9-yl]-(5-methyl-1,2-oxazol-3-yl)methanone?

[(1R,5R,7S)-4,4-dioxo-3-(pyridin-4-ylmethyl)-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecan-9-yl]-(5-methyl-1,2-oxazol-3-yl)methanone has a molecular weight of 404.45 g/mol, XLogP of 0.58, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,5R,7S)-4,4-dioxo-3-(pyridin-4-ylmethyl)-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecan-9-yl]-(5-methyl-1,2-oxazol-3-yl)methanone is sourced from PubChem (CID 133136509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).