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-hydroxy-5,5-dimethyl-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione

C29H24F2N4O3S — CID 138481987

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-hydroxy-5,5-dimethyl-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
SMILESCC1(C)CCN2C(=O)c3c(O)c(=O)ccn3N(C3c4ccccc4-c4scnc4-c4c3ccc(F)c4F)C2C1
InChIInChI=1S/C29H24F2N4O3S/c1-29(2)10-12-33-20(13-29)35(34-11-9-19(36)26(37)25(34)28(33)38)24-15-5-3-4-6-16(15)27-23(32-14-39-27)21-17(24)7-8-18(30)22(21)31/h3-9,11,14,20,24,37H,10,12-13H2,1-2H3
InChIKeyGKZUKFIUIHVAHI-UHFFFAOYSA-N
MW546.60 g/mol
LogP5.27
Rot. Bonds1

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-hydroxy-5,5-dimethyl-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-hydroxy-5,5-dimethyl-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione (PubChem CID 138481987) has the molecular formula C29H24F2N4O3S and a molecular weight of 546.60 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-hydroxy-5,5-dimethyl-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-hydroxy-5,5-dimethyl-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
PubChem CID138481987
Molecular FormulaC29H24F2N4O3S
Molecular Weight546.60 g/mol
Exact Mass546.15
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-hydroxy-5,5-dimethyl-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
SMILESCC1(C)CCN2C(=O)c3c(O)c(=O)ccn3N(C3c4ccccc4-c4scnc4-c4c3ccc(F)c4F)C2C1
InChIInChI=1S/C29H24F2N4O3S/c1-29(2)10-12-33-20(13-29)35(34-11-9-19(36)26(37)25(34)28(33)38)24-15-5-3-4-6-16(15)27-23(32-14-39-27)21-17(24)7-8-18(30)22(21)31/h3-9,11,14,20,24,37H,10,12-13H2,1-2H3
InChIKeyGKZUKFIUIHVAHI-UHFFFAOYSA-N
XLogP5.27
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.60
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-hydroxy-5,5-dimethyl-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-hydroxy-5,5-dimethyl-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-hydroxy-5,5-dimethyl-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione (CID 138481987) 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-hydroxy-5,5-dimethyl-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-hydroxy-5,5-dimethyl-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-hydroxy-5,5-dimethyl-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione is CC1(C)CCN2C(=O)c3c(O)c(=O)ccn3N(C3c4ccccc4-c4scnc4-c4c3ccc(F)c4F)C2C1.
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-hydroxy-5,5-dimethyl-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione?
The InChIKey is GKZUKFIUIHVAHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24F2N4O3S/c1-29(2)10-12-33-20(13-29)35(34-11-9-19(36)26(37)25(34)28(33)38)24-15-5-3-4-6-16(15)27-23(32-14-39-27)21-17(24)7-8-18(30)22(21)31/h3-9,11,14,20,24,37H,10,12-13H2,1-2H3.
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-hydroxy-5,5-dimethyl-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-hydroxy-5,5-dimethyl-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione has a molecular weight of 546.60 g/mol, XLogP of 5.27, 1 rotatable bonds, 1 hydrogen bond donors, and 7 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-hydroxy-5,5-dimethyl-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione is sourced from PubChem (CID 138481987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).