[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] ethyl carbonate

C30H23F2N3O6S — CID 155104648

IUPAC[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] ethyl carbonate
SMILESCCOC(=O)Oc1c2n(ccc1=O)N(C1c3ccccc3-c3sccc3-c3c1ccc(F)c3F)C1COCCN1C2=O
InChIInChI=1S/C30H23F2N3O6S/c1-2-40-30(38)41-27-21(36)9-11-34-26(27)29(37)33-12-13-39-15-22(33)35(34)25-16-5-3-4-6-17(16)28-19(10-14-42-28)23-18(25)7-8-20(31)24(23)32/h3-11,14,22,25H,2,12-13,15H2,1H3
InChIKeyRJGAFRPGKRDHLT-UHFFFAOYSA-N
MW591.59 g/mol
LogP4.91
Rot. Bonds3

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] 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] ethyl carbonate (PubChem CID 155104648) has the molecular formula C30H23F2N3O6S and a molecular weight of 591.59 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] 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] ethyl carbonate
PubChem CID155104648
Molecular FormulaC30H23F2N3O6S
Molecular Weight591.59 g/mol
Exact Mass591.13
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] ethyl carbonate
SMILESCCOC(=O)Oc1c2n(ccc1=O)N(C1c3ccccc3-c3sccc3-c3c1ccc(F)c3F)C1COCCN1C2=O
InChIInChI=1S/C30H23F2N3O6S/c1-2-40-30(38)41-27-21(36)9-11-34-26(27)29(37)33-12-13-39-15-22(33)35(34)25-16-5-3-4-6-17(16)28-19(10-14-42-28)23-18(25)7-8-20(31)24(23)32/h3-11,14,22,25H,2,12-13,15H2,1H3
InChIKeyRJGAFRPGKRDHLT-UHFFFAOYSA-N
XLogP4.91
TPSA90.31 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.59
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze [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] ethyl carbonate with MolForge

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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] 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] ethyl carbonate (CID 155104648) 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] 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] 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] ethyl carbonate is CCOC(=O)Oc1c2n(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] ethyl carbonate?
The InChIKey is RJGAFRPGKRDHLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23F2N3O6S/c1-2-40-30(38)41-27-21(36)9-11-34-26(27)29(37)33-12-13-39-15-22(33)35(34)25-16-5-3-4-6-17(16)28-19(10-14-42-28)23-18(25)7-8-20(31)24(23)32/h3-11,14,22,25H,2,12-13,15H2,1H3.
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] 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] ethyl carbonate has a molecular weight of 591.59 g/mol, XLogP of 4.91, 3 rotatable bonds, 0 hydrogen bond donors, and 9 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] ethyl carbonate is sourced from PubChem (CID 155104648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).