2-(8,9-difluoro-3-thia-5-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-13-yl)-11-[(2-oxo-1,3-dioxolan-4-yl)oxy]-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione

C29H20F2N4O7S — CID 138482189

IUPAC2-(8,9-difluoro-3-thia-5-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-13-yl)-11-[(2-oxo-1,3-dioxolan-4-yl)oxy]-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
SMILESO=C1OCC(Oc2c3n(ccc2=O)N(C2c4ccccc4-c4scnc4-c4c2ccc(F)c4F)C2COCCN2C3=O)O1
InChIInChI=1S/C29H20F2N4O7S/c30-17-6-5-16-21(22(17)31)23-27(43-13-32-23)15-4-2-1-3-14(15)24(16)35-19-11-39-10-9-33(19)28(37)25-26(18(36)7-8-34(25)35)41-20-12-40-29(38)42-20/h1-8,13,19-20,24H,9-12H2
InChIKeyXNBBRRVMKGQWNA-UHFFFAOYSA-N
MW606.56 g/mol
LogP3.64
Rot. Bonds3

About 2-(8,9-difluoro-3-thia-5-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-13-yl)-11-[(2-oxo-1,3-dioxolan-4-yl)oxy]-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione

2-(8,9-difluoro-3-thia-5-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-13-yl)-11-[(2-oxo-1,3-dioxolan-4-yl)oxy]-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione (PubChem CID 138482189) has the molecular formula C29H20F2N4O7S and a molecular weight of 606.56 g/mol. Its IUPAC name is 2-(8,9-difluoro-3-thia-5-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-13-yl)-11-[(2-oxo-1,3-dioxolan-4-yl)oxy]-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione.

Molecular Properties

Compound Name2-(8,9-difluoro-3-thia-5-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-13-yl)-11-[(2-oxo-1,3-dioxolan-4-yl)oxy]-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
PubChem CID138482189
Molecular FormulaC29H20F2N4O7S
Molecular Weight606.56 g/mol
Exact Mass606.10
IUPAC Name2-(8,9-difluoro-3-thia-5-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-13-yl)-11-[(2-oxo-1,3-dioxolan-4-yl)oxy]-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
SMILESO=C1OCC(Oc2c3n(ccc2=O)N(C2c4ccccc4-c4scnc4-c4c2ccc(F)c4F)C2COCCN2C3=O)O1
InChIInChI=1S/C29H20F2N4O7S/c30-17-6-5-16-21(22(17)31)23-27(43-13-32-23)15-4-2-1-3-14(15)24(16)35-19-11-39-10-9-33(19)28(37)25-26(18(36)7-8-34(25)35)41-20-12-40-29(38)42-20/h1-8,13,19-20,24H,9-12H2
InChIKeyXNBBRRVMKGQWNA-UHFFFAOYSA-N
XLogP3.64
TPSA112.43 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.56
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze 2-(8,9-difluoro-3-thia-5-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-13-yl)-11-[(2-oxo-1,3-dioxolan-4-yl)oxy]-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(8,9-difluoro-3-thia-5-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-13-yl)-11-[(2-oxo-1,3-dioxolan-4-yl)oxy]-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione?
The IUPAC name of 2-(8,9-difluoro-3-thia-5-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-13-yl)-11-[(2-oxo-1,3-dioxolan-4-yl)oxy]-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione (CID 138482189) is 2-(8,9-difluoro-3-thia-5-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-13-yl)-11-[(2-oxo-1,3-dioxolan-4-yl)oxy]-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione.
What is the SMILES notation for 2-(8,9-difluoro-3-thia-5-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-13-yl)-11-[(2-oxo-1,3-dioxolan-4-yl)oxy]-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione?
The canonical SMILES for 2-(8,9-difluoro-3-thia-5-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-13-yl)-11-[(2-oxo-1,3-dioxolan-4-yl)oxy]-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione is O=C1OCC(Oc2c3n(ccc2=O)N(C2c4ccccc4-c4scnc4-c4c2ccc(F)c4F)C2COCCN2C3=O)O1.
What is the InChIKey of 2-(8,9-difluoro-3-thia-5-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-13-yl)-11-[(2-oxo-1,3-dioxolan-4-yl)oxy]-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione?
The InChIKey is XNBBRRVMKGQWNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20F2N4O7S/c30-17-6-5-16-21(22(17)31)23-27(43-13-32-23)15-4-2-1-3-14(15)24(16)35-19-11-39-10-9-33(19)28(37)25-26(18(36)7-8-34(25)35)41-20-12-40-29(38)42-20/h1-8,13,19-20,24H,9-12H2.
What are the key properties of 2-(8,9-difluoro-3-thia-5-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-13-yl)-11-[(2-oxo-1,3-dioxolan-4-yl)oxy]-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione?
2-(8,9-difluoro-3-thia-5-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-13-yl)-11-[(2-oxo-1,3-dioxolan-4-yl)oxy]-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione has a molecular weight of 606.56 g/mol, XLogP of 3.64, 3 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-thia-5-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-13-yl)-11-[(2-oxo-1,3-dioxolan-4-yl)oxy]-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione is sourced from PubChem (CID 138482189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).