[2-(8,9-difluoro-3-oxatetracyclo[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 2-methoxyethyl carbonate

C32H27F2N3O9 — CID 138482340

IUPAC[2-(8,9-difluoro-3-oxatetracyclo[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 2-methoxyethyl carbonate
SMILESCOCCOC(=O)OCOc1c2n(ccc1=O)N(C1c3ccccc3-c3occc3-c3c1ccc(F)c3F)C1COCCN1C2=O
InChIInChI=1S/C32H27F2N3O9/c1-41-14-15-44-32(40)46-17-45-30-23(38)8-10-36-28(30)31(39)35-11-13-42-16-24(35)37(36)27-18-4-2-3-5-19(18)29-21(9-12-43-29)25-20(27)6-7-22(33)26(25)34/h2-10,12,24,27H,11,13-17H2,1H3
InChIKeyAIKZPJTZZLFWEI-UHFFFAOYSA-N
MW635.58 g/mol
LogP4.04
Rot. Bonds7

About [2-(8,9-difluoro-3-oxatetracyclo[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 2-methoxyethyl carbonate

[2-(8,9-difluoro-3-oxatetracyclo[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 2-methoxyethyl carbonate (PubChem CID 138482340) has the molecular formula C32H27F2N3O9 and a molecular weight of 635.58 g/mol. Its IUPAC name is [2-(8,9-difluoro-3-oxatetracyclo[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 2-methoxyethyl carbonate.

Molecular Properties

Compound Name[2-(8,9-difluoro-3-oxatetracyclo[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 2-methoxyethyl carbonate
PubChem CID138482340
Molecular FormulaC32H27F2N3O9
Molecular Weight635.58 g/mol
Exact Mass635.17
IUPAC Name[2-(8,9-difluoro-3-oxatetracyclo[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 2-methoxyethyl carbonate
SMILESCOCCOC(=O)OCOc1c2n(ccc1=O)N(C1c3ccccc3-c3occc3-c3c1ccc(F)c3F)C1COCCN1C2=O
InChIInChI=1S/C32H27F2N3O9/c1-41-14-15-44-32(40)46-17-45-30-23(38)8-10-36-28(30)31(39)35-11-13-42-16-24(35)37(36)27-18-4-2-3-5-19(18)29-21(9-12-43-29)25-20(27)6-7-22(33)26(25)34/h2-10,12,24,27H,11,13-17H2,1H3
InChIKeyAIKZPJTZZLFWEI-UHFFFAOYSA-N
XLogP4.04
TPSA121.91 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.58
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [2-(8,9-difluoro-3-oxatetracyclo[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 2-methoxyethyl carbonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-(8,9-difluoro-3-oxatetracyclo[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 2-methoxyethyl carbonate?
The IUPAC name of [2-(8,9-difluoro-3-oxatetracyclo[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 2-methoxyethyl carbonate (CID 138482340) is [2-(8,9-difluoro-3-oxatetracyclo[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 2-methoxyethyl carbonate.
What is the SMILES notation for [2-(8,9-difluoro-3-oxatetracyclo[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 2-methoxyethyl carbonate?
The canonical SMILES for [2-(8,9-difluoro-3-oxatetracyclo[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 2-methoxyethyl carbonate is COCCOC(=O)OCOc1c2n(ccc1=O)N(C1c3ccccc3-c3occc3-c3c1ccc(F)c3F)C1COCCN1C2=O.
What is the InChIKey of [2-(8,9-difluoro-3-oxatetracyclo[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 2-methoxyethyl carbonate?
The InChIKey is AIKZPJTZZLFWEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27F2N3O9/c1-41-14-15-44-32(40)46-17-45-30-23(38)8-10-36-28(30)31(39)35-11-13-42-16-24(35)37(36)27-18-4-2-3-5-19(18)29-21(9-12-43-29)25-20(27)6-7-22(33)26(25)34/h2-10,12,24,27H,11,13-17H2,1H3.
What are the key properties of [2-(8,9-difluoro-3-oxatetracyclo[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 2-methoxyethyl carbonate?
[2-(8,9-difluoro-3-oxatetracyclo[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 2-methoxyethyl carbonate has a molecular weight of 635.58 g/mol, XLogP of 4.04, 7 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(8,9-difluoro-3-oxatetracyclo[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 2-methoxyethyl carbonate is sourced from PubChem (CID 138482340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).