10-(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)-5-hydroxy-2,9,10-triazatetracyclo[10.2.1.02,11.04,9]pentadeca-4,7-diene-3,6-dione

C28H20F2N4O3S — CID 138481981

IUPAC10-(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)-5-hydroxy-2,9,10-triazatetracyclo[10.2.1.02,11.04,9]pentadeca-4,7-diene-3,6-dione
SMILESO=C1c2c(O)c(=O)ccn2N(C2c3ccccc3-c3scnc3-c3c2ccc(F)c3F)C2C3CCC(C3)N12
InChIInChI=1S/C28H20F2N4O3S/c29-18-8-7-17-20(21(18)30)22-26(38-12-31-22)16-4-2-1-3-15(16)23(17)34-27-13-5-6-14(11-13)33(27)28(37)24-25(36)19(35)9-10-32(24)34/h1-4,7-10,12-14,23,27,36H,5-6,11H2
InChIKeyJQAXUIJJZYJHES-UHFFFAOYSA-N
MW530.56 g/mol
LogP4.63
Rot. Bonds1

About 10-(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)-5-hydroxy-2,9,10-triazatetracyclo[10.2.1.02,11.04,9]pentadeca-4,7-diene-3,6-dione

10-(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)-5-hydroxy-2,9,10-triazatetracyclo[10.2.1.02,11.04,9]pentadeca-4,7-diene-3,6-dione (PubChem CID 138481981) has the molecular formula C28H20F2N4O3S and a molecular weight of 530.56 g/mol. Its IUPAC name is 10-(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)-5-hydroxy-2,9,10-triazatetracyclo[10.2.1.02,11.04,9]pentadeca-4,7-diene-3,6-dione.

Molecular Properties

Compound Name10-(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)-5-hydroxy-2,9,10-triazatetracyclo[10.2.1.02,11.04,9]pentadeca-4,7-diene-3,6-dione
PubChem CID138481981
Molecular FormulaC28H20F2N4O3S
Molecular Weight530.56 g/mol
Exact Mass530.12
IUPAC Name10-(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)-5-hydroxy-2,9,10-triazatetracyclo[10.2.1.02,11.04,9]pentadeca-4,7-diene-3,6-dione
SMILESO=C1c2c(O)c(=O)ccn2N(C2c3ccccc3-c3scnc3-c3c2ccc(F)c3F)C2C3CCC(C3)N12
InChIInChI=1S/C28H20F2N4O3S/c29-18-8-7-17-20(21(18)30)22-26(38-12-31-22)16-4-2-1-3-15(16)23(17)34-27-13-5-6-14(11-13)33(27)28(37)24-25(36)19(35)9-10-32(24)34/h1-4,7-10,12-14,23,27,36H,5-6,11H2
InChIKeyJQAXUIJJZYJHES-UHFFFAOYSA-N
XLogP4.63
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.56
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 10-(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)-5-hydroxy-2,9,10-triazatetracyclo[10.2.1.02,11.04,9]pentadeca-4,7-diene-3,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10-(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)-5-hydroxy-2,9,10-triazatetracyclo[10.2.1.02,11.04,9]pentadeca-4,7-diene-3,6-dione?
The IUPAC name of 10-(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)-5-hydroxy-2,9,10-triazatetracyclo[10.2.1.02,11.04,9]pentadeca-4,7-diene-3,6-dione (CID 138481981) is 10-(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)-5-hydroxy-2,9,10-triazatetracyclo[10.2.1.02,11.04,9]pentadeca-4,7-diene-3,6-dione.
What is the SMILES notation for 10-(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)-5-hydroxy-2,9,10-triazatetracyclo[10.2.1.02,11.04,9]pentadeca-4,7-diene-3,6-dione?
The canonical SMILES for 10-(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)-5-hydroxy-2,9,10-triazatetracyclo[10.2.1.02,11.04,9]pentadeca-4,7-diene-3,6-dione is O=C1c2c(O)c(=O)ccn2N(C2c3ccccc3-c3scnc3-c3c2ccc(F)c3F)C2C3CCC(C3)N12.
What is the InChIKey of 10-(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)-5-hydroxy-2,9,10-triazatetracyclo[10.2.1.02,11.04,9]pentadeca-4,7-diene-3,6-dione?
The InChIKey is JQAXUIJJZYJHES-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20F2N4O3S/c29-18-8-7-17-20(21(18)30)22-26(38-12-31-22)16-4-2-1-3-15(16)23(17)34-27-13-5-6-14(11-13)33(27)28(37)24-25(36)19(35)9-10-32(24)34/h1-4,7-10,12-14,23,27,36H,5-6,11H2.
What are the key properties of 10-(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)-5-hydroxy-2,9,10-triazatetracyclo[10.2.1.02,11.04,9]pentadeca-4,7-diene-3,6-dione?
10-(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)-5-hydroxy-2,9,10-triazatetracyclo[10.2.1.02,11.04,9]pentadeca-4,7-diene-3,6-dione has a molecular weight of 530.56 g/mol, XLogP of 4.63, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(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)-5-hydroxy-2,9,10-triazatetracyclo[10.2.1.02,11.04,9]pentadeca-4,7-diene-3,6-dione is sourced from PubChem (CID 138481981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).