[2-(4,5-difluoro-15-oxa-1-azatetracyclo[8.7.1.03,8.014,18]octadeca-3(8),4,6,10(18),11,13-hexaen-9-yl)-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl methyl carbonate

C29H26F2N4O8 — CID 155016046

IUPAC[2-(4,5-difluoro-15-oxa-1-azatetracyclo[8.7.1.03,8.014,18]octadeca-3(8),4,6,10(18),11,13-hexaen-9-yl)-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl methyl carbonate
SMILESCOC(=O)OCOc1c2n(ccc1=O)N(C1c3ccc(F)c(F)c3CN3CCOc4cccc1c43)C1COCCN1C2=O
InChIInChI=1S/C29H26F2N4O8/c1-39-29(38)43-15-42-27-20(36)7-8-34-26(27)28(37)33-10-11-40-14-22(33)35(34)24-16-5-6-19(30)23(31)18(16)13-32-9-12-41-21-4-2-3-17(24)25(21)32/h2-8,22,24H,9-15H2,1H3
InChIKeyPCHWNTIRHQATSE-UHFFFAOYSA-N
MW596.54 g/mol
LogP2.50
Rot. Bonds4

About [2-(4,5-difluoro-15-oxa-1-azatetracyclo[8.7.1.03,8.014,18]octadeca-3(8),4,6,10(18),11,13-hexaen-9-yl)-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl methyl carbonate

[2-(4,5-difluoro-15-oxa-1-azatetracyclo[8.7.1.03,8.014,18]octadeca-3(8),4,6,10(18),11,13-hexaen-9-yl)-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl methyl carbonate (PubChem CID 155016046) has the molecular formula C29H26F2N4O8 and a molecular weight of 596.54 g/mol. Its IUPAC name is [2-(4,5-difluoro-15-oxa-1-azatetracyclo[8.7.1.03,8.014,18]octadeca-3(8),4,6,10(18),11,13-hexaen-9-yl)-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl methyl carbonate.

Molecular Properties

Compound Name[2-(4,5-difluoro-15-oxa-1-azatetracyclo[8.7.1.03,8.014,18]octadeca-3(8),4,6,10(18),11,13-hexaen-9-yl)-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl methyl carbonate
PubChem CID155016046
Molecular FormulaC29H26F2N4O8
Molecular Weight596.54 g/mol
Exact Mass596.17
IUPAC Name[2-(4,5-difluoro-15-oxa-1-azatetracyclo[8.7.1.03,8.014,18]octadeca-3(8),4,6,10(18),11,13-hexaen-9-yl)-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl methyl carbonate
SMILESCOC(=O)OCOc1c2n(ccc1=O)N(C1c3ccc(F)c(F)c3CN3CCOc4cccc1c43)C1COCCN1C2=O
InChIInChI=1S/C29H26F2N4O8/c1-39-29(38)43-15-42-27-20(36)7-8-34-26(27)28(37)33-10-11-40-14-22(33)35(34)24-16-5-6-19(30)23(31)18(16)13-32-9-12-41-21-4-2-3-17(24)25(21)32/h2-8,22,24H,9-15H2,1H3
InChIKeyPCHWNTIRHQATSE-UHFFFAOYSA-N
XLogP2.50
TPSA112.01 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.54
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [2-(4,5-difluoro-15-oxa-1-azatetracyclo[8.7.1.03,8.014,18]octadeca-3(8),4,6,10(18),11,13-hexaen-9-yl)-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl methyl carbonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-(4,5-difluoro-15-oxa-1-azatetracyclo[8.7.1.03,8.014,18]octadeca-3(8),4,6,10(18),11,13-hexaen-9-yl)-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl methyl carbonate?
The IUPAC name of [2-(4,5-difluoro-15-oxa-1-azatetracyclo[8.7.1.03,8.014,18]octadeca-3(8),4,6,10(18),11,13-hexaen-9-yl)-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl methyl carbonate (CID 155016046) is [2-(4,5-difluoro-15-oxa-1-azatetracyclo[8.7.1.03,8.014,18]octadeca-3(8),4,6,10(18),11,13-hexaen-9-yl)-9,12-dioxo-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 [2-(4,5-difluoro-15-oxa-1-azatetracyclo[8.7.1.03,8.014,18]octadeca-3(8),4,6,10(18),11,13-hexaen-9-yl)-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl methyl carbonate?
The canonical SMILES for [2-(4,5-difluoro-15-oxa-1-azatetracyclo[8.7.1.03,8.014,18]octadeca-3(8),4,6,10(18),11,13-hexaen-9-yl)-9,12-dioxo-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(C1c3ccc(F)c(F)c3CN3CCOc4cccc1c43)C1COCCN1C2=O.
What is the InChIKey of [2-(4,5-difluoro-15-oxa-1-azatetracyclo[8.7.1.03,8.014,18]octadeca-3(8),4,6,10(18),11,13-hexaen-9-yl)-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl methyl carbonate?
The InChIKey is PCHWNTIRHQATSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F2N4O8/c1-39-29(38)43-15-42-27-20(36)7-8-34-26(27)28(37)33-10-11-40-14-22(33)35(34)24-16-5-6-19(30)23(31)18(16)13-32-9-12-41-21-4-2-3-17(24)25(21)32/h2-8,22,24H,9-15H2,1H3.
What are the key properties of [2-(4,5-difluoro-15-oxa-1-azatetracyclo[8.7.1.03,8.014,18]octadeca-3(8),4,6,10(18),11,13-hexaen-9-yl)-9,12-dioxo-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl methyl carbonate?
[2-(4,5-difluoro-15-oxa-1-azatetracyclo[8.7.1.03,8.014,18]octadeca-3(8),4,6,10(18),11,13-hexaen-9-yl)-9,12-dioxo-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 596.54 g/mol, XLogP of 2.50, 4 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4,5-difluoro-15-oxa-1-azatetracyclo[8.7.1.03,8.014,18]octadeca-3(8),4,6,10(18),11,13-hexaen-9-yl)-9,12-dioxo-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 155016046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).