[2-(8,9-difluoro-3-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-13-yl)-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl ethyl carbonate

C31H25F2N3O7S — CID 155104616

About [2-(8,9-difluoro-3-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-13-yl)-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl ethyl carbonate

[2-(8,9-difluoro-3-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-13-yl)-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl ethyl carbonate (PubChem CID 155104616) has the molecular formula C31H25F2N3O7S and a molecular weight of 621.62 g/mol. Its IUPAC name is [2-(8,9-difluoro-3-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-13-yl)-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl ethyl carbonate.

Molecular Properties

• Compound Name: [2-(8,9-difluoro-3-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-13-yl)-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl ethyl carbonate
• PubChem CID: 155104616
• Molecular Formula: C31H25F2N3O7S
• Molecular Weight: 621.62 g/mol
• Exact Mass: 621.14
• IUPAC Name: [2-(8,9-difluoro-3-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-13-yl)-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl ethyl carbonate
• SMILES: CCOC(=O)OCOc1c2n(ccc1=O)N(C1c3ccccc3-c3sccc3-c3c1ccc(F)c3F)C1COCCN1C2=O
• InChI: InChI=1S/C31H25F2N3O7S/c1-2-41-31(39)43-16-42-28-22(37)9-11-35-27(28)30(38)34-12-13-40-15-23(34)36(35)26-17-5-3-4-6-18(17)29-20(10-14-44-29)24-19(26)7-8-21(32)25(24)33/h3-11,14,23,26H,2,12-13,15-16H2,1H3
• InChIKey: LKFNJHGNGJBREJ-UHFFFAOYSA-N
• XLogP: 4.88
• TPSA: 99.54 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	621.62
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-(8,9-difluoro-3-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-13-yl)-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl ethyl carbonate?

The IUPAC name of [2-(8,9-difluoro-3-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-13-yl)-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl ethyl carbonate (CID 155104616) is [2-(8,9-difluoro-3-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-13-yl)-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl ethyl carbonate.

What is the SMILES notation for [2-(8,9-difluoro-3-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-13-yl)-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl ethyl carbonate?

The canonical SMILES for [2-(8,9-difluoro-3-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-13-yl)-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl ethyl carbonate is CCOC(=O)OCOc1c2n(ccc1=O)N(C1c3ccccc3-c3sccc3-c3c1ccc(F)c3F)C1COCCN1C2=O.

What is the InChIKey of [2-(8,9-difluoro-3-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-13-yl)-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl ethyl carbonate?

The InChIKey is LKFNJHGNGJBREJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25F2N3O7S/c1-2-41-31(39)43-16-42-28-22(37)9-11-35-27(28)30(38)34-12-13-40-15-23(34)36(35)26-17-5-3-4-6-18(17)29-20(10-14-44-29)24-19(26)7-8-21(32)25(24)33/h3-11,14,23,26H,2,12-13,15-16H2,1H3.

What are the key properties of [2-(8,9-difluoro-3-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-13-yl)-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl ethyl carbonate?

[2-(8,9-difluoro-3-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-13-yl)-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl ethyl carbonate has a molecular weight of 621.62 g/mol, XLogP of 4.88, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(8,9-difluoro-3-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-13-yl)-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl ethyl carbonate is sourced from PubChem (CID 155104616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).