2-(9,10-difluoro-5-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8(13),9,11,15,17-hexaen-14-yl)-11-hydroxy-5-thia-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione

C27H24F2N4O4S — CID 148559651

IUPAC2-(9,10-difluoro-5-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8(13),9,11,15,17-hexaen-14-yl)-11-hydroxy-5-thia-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
SMILESO=C1c2c(O)c(=O)ccn2N(C2c3ccccc3N3CCOCC3c3c2ccc(F)c3F)C2CSCCN12
InChIInChI=1S/C27H24F2N4O4S/c28-17-6-5-16-22(23(17)29)19-13-37-11-9-30(19)18-4-2-1-3-15(18)24(16)33-21-14-38-12-10-31(21)27(36)25-26(35)20(34)7-8-32(25)33/h1-8,19,21,24,35H,9-14H2
InChIKeyMUTBQNCWXDNGRZ-UHFFFAOYSA-N
MW538.58 g/mol
LogP2.98
Rot. Bonds1

About 2-(9,10-difluoro-5-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8(13),9,11,15,17-hexaen-14-yl)-11-hydroxy-5-thia-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione

2-(9,10-difluoro-5-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8(13),9,11,15,17-hexaen-14-yl)-11-hydroxy-5-thia-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione (PubChem CID 148559651) has the molecular formula C27H24F2N4O4S and a molecular weight of 538.58 g/mol. Its IUPAC name is 2-(9,10-difluoro-5-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8(13),9,11,15,17-hexaen-14-yl)-11-hydroxy-5-thia-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione.

Molecular Properties

Compound Name2-(9,10-difluoro-5-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8(13),9,11,15,17-hexaen-14-yl)-11-hydroxy-5-thia-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
PubChem CID148559651
Molecular FormulaC27H24F2N4O4S
Molecular Weight538.58 g/mol
Exact Mass538.15
IUPAC Name2-(9,10-difluoro-5-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8(13),9,11,15,17-hexaen-14-yl)-11-hydroxy-5-thia-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
SMILESO=C1c2c(O)c(=O)ccn2N(C2c3ccccc3N3CCOCC3c3c2ccc(F)c3F)C2CSCCN12
InChIInChI=1S/C27H24F2N4O4S/c28-17-6-5-16-22(23(17)29)19-13-37-11-9-30(19)18-4-2-1-3-15(18)24(16)33-21-14-38-12-10-31(21)27(36)25-26(35)20(34)7-8-32(25)33/h1-8,19,21,24,35H,9-14H2
InChIKeyMUTBQNCWXDNGRZ-UHFFFAOYSA-N
XLogP2.98
TPSA78.25 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.58
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-(9,10-difluoro-5-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8(13),9,11,15,17-hexaen-14-yl)-11-hydroxy-5-thia-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-(9,10-difluoro-5-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8(13),9,11,15,17-hexaen-14-yl)-11-hydroxy-5-thia-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione?
The IUPAC name of 2-(9,10-difluoro-5-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8(13),9,11,15,17-hexaen-14-yl)-11-hydroxy-5-thia-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione (CID 148559651) is 2-(9,10-difluoro-5-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8(13),9,11,15,17-hexaen-14-yl)-11-hydroxy-5-thia-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione.
What is the SMILES notation for 2-(9,10-difluoro-5-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8(13),9,11,15,17-hexaen-14-yl)-11-hydroxy-5-thia-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione?
The canonical SMILES for 2-(9,10-difluoro-5-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8(13),9,11,15,17-hexaen-14-yl)-11-hydroxy-5-thia-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione is O=C1c2c(O)c(=O)ccn2N(C2c3ccccc3N3CCOCC3c3c2ccc(F)c3F)C2CSCCN12.
What is the InChIKey of 2-(9,10-difluoro-5-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8(13),9,11,15,17-hexaen-14-yl)-11-hydroxy-5-thia-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione?
The InChIKey is MUTBQNCWXDNGRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F2N4O4S/c28-17-6-5-16-22(23(17)29)19-13-37-11-9-30(19)18-4-2-1-3-15(18)24(16)33-21-14-38-12-10-31(21)27(36)25-26(35)20(34)7-8-32(25)33/h1-8,19,21,24,35H,9-14H2.
What are the key properties of 2-(9,10-difluoro-5-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8(13),9,11,15,17-hexaen-14-yl)-11-hydroxy-5-thia-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione?
2-(9,10-difluoro-5-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8(13),9,11,15,17-hexaen-14-yl)-11-hydroxy-5-thia-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione has a molecular weight of 538.58 g/mol, XLogP of 2.98, 1 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(9,10-difluoro-5-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8(13),9,11,15,17-hexaen-14-yl)-11-hydroxy-5-thia-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione is sourced from PubChem (CID 148559651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).