[9,12-dioxo-2-(15,15,17-trifluoro-9λ4-thiapentacyclo[10.7.2.03,8.09,21.016,20]henicosa-1(20),3,5,7,9(21),11,16,18-octaen-2-yl)-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl methyl carbonate

C33H28F3N3O7S — CID 155609281

About [9,12-dioxo-2-(15,15,17-trifluoro-9λ4-thiapentacyclo[10.7.2.03,8.09,21.016,20]henicosa-1(20),3,5,7,9(21),11,16,18-octaen-2-yl)-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl methyl carbonate

[9,12-dioxo-2-(15,15,17-trifluoro-9λ4-thiapentacyclo[10.7.2.03,8.09,21.016,20]henicosa-1(20),3,5,7,9(21),11,16,18-octaen-2-yl)-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl methyl carbonate (PubChem CID 155609281) has the molecular formula C33H28F3N3O7S and a molecular weight of 667.66 g/mol. Its IUPAC name is [9,12-dioxo-2-(15,15,17-trifluoro-9λ4-thiapentacyclo[10.7.2.03,8.09,21.016,20]henicosa-1(20),3,5,7,9(21),11,16,18-octaen-2-yl)-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl methyl carbonate.

Molecular Properties

• Compound Name: [9,12-dioxo-2-(15,15,17-trifluoro-9λ4-thiapentacyclo[10.7.2.03,8.09,21.016,20]henicosa-1(20),3,5,7,9(21),11,16,18-octaen-2-yl)-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl methyl carbonate
• PubChem CID: 155609281
• Molecular Formula: C33H28F3N3O7S
• Molecular Weight: 667.66 g/mol
• Exact Mass: 667.16
• IUPAC Name: [9,12-dioxo-2-(15,15,17-trifluoro-9λ4-thiapentacyclo[10.7.2.03,8.09,21.016,20]henicosa-1(20),3,5,7,9(21),11,16,18-octaen-2-yl)-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl methyl carbonate
• SMILES: COC(=O)OCOc1c2n(ccc1=O)N(C1c3ccccc3S3=C4C(=CC3)CCC(F)(F)c3c(F)ccc1c34)C1COCCN1C2=O
• InChI: InChI=1S/C33H28F3N3O7S/c1-43-32(42)46-17-45-29-22(40)9-12-38-28(29)31(41)37-13-14-44-16-24(37)39(38)27-19-4-2-3-5-23(19)47-15-10-18-8-11-33(35,36)26-21(34)7-6-20(27)25(26)30(18)47/h2-7,9-10,12,24,27H,8,11,13-17H2,1H3
• InChIKey: RMHOHPJJENPVNT-UHFFFAOYSA-N
• XLogP: 4.63
• TPSA: 99.54 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	667.66
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [9,12-dioxo-2-(15,15,17-trifluoro-9λ4-thiapentacyclo[10.7.2.03,8.09,21.016,20]henicosa-1(20),3,5,7,9(21),11,16,18-octaen-2-yl)-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl methyl carbonate?

The IUPAC name of [9,12-dioxo-2-(15,15,17-trifluoro-9λ4-thiapentacyclo[10.7.2.03,8.09,21.016,20]henicosa-1(20),3,5,7,9(21),11,16,18-octaen-2-yl)-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl methyl carbonate (CID 155609281) is [9,12-dioxo-2-(15,15,17-trifluoro-9λ4-thiapentacyclo[10.7.2.03,8.09,21.016,20]henicosa-1(20),3,5,7,9(21),11,16,18-octaen-2-yl)-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl methyl carbonate.

What is the SMILES notation for [9,12-dioxo-2-(15,15,17-trifluoro-9λ4-thiapentacyclo[10.7.2.03,8.09,21.016,20]henicosa-1(20),3,5,7,9(21),11,16,18-octaen-2-yl)-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl methyl carbonate?

The canonical SMILES for [9,12-dioxo-2-(15,15,17-trifluoro-9λ4-thiapentacyclo[10.7.2.03,8.09,21.016,20]henicosa-1(20),3,5,7,9(21),11,16,18-octaen-2-yl)-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl methyl carbonate is COC(=O)OCOc1c2n(ccc1=O)N(C1c3ccccc3S3=C4C(=CC3)CCC(F)(F)c3c(F)ccc1c34)C1COCCN1C2=O.

What is the InChIKey of [9,12-dioxo-2-(15,15,17-trifluoro-9λ4-thiapentacyclo[10.7.2.03,8.09,21.016,20]henicosa-1(20),3,5,7,9(21),11,16,18-octaen-2-yl)-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl methyl carbonate?

The InChIKey is RMHOHPJJENPVNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28F3N3O7S/c1-43-32(42)46-17-45-29-22(40)9-12-38-28(29)31(41)37-13-14-44-16-24(37)39(38)27-19-4-2-3-5-23(19)47-15-10-18-8-11-33(35,36)26-21(34)7-6-20(27)25(26)30(18)47/h2-7,9-10,12,24,27H,8,11,13-17H2,1H3.

What are the key properties of [9,12-dioxo-2-(15,15,17-trifluoro-9λ4-thiapentacyclo[10.7.2.03,8.09,21.016,20]henicosa-1(20),3,5,7,9(21),11,16,18-octaen-2-yl)-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl methyl carbonate?

[9,12-dioxo-2-(15,15,17-trifluoro-9λ4-thiapentacyclo[10.7.2.03,8.09,21.016,20]henicosa-1(20),3,5,7,9(21),11,16,18-octaen-2-yl)-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl methyl carbonate has a molecular weight of 667.66 g/mol, XLogP of 4.63, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [9,12-dioxo-2-(15,15,17-trifluoro-9λ4-thiapentacyclo[10.7.2.03,8.09,21.016,20]henicosa-1(20),3,5,7,9(21),11,16,18-octaen-2-yl)-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl methyl carbonate is sourced from PubChem (CID 155609281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).