(3R)-2-[(13S)-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-[(4-methyl-5-oxo-2H-furan-2-yl)oxy]-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione

C31H22F2N4O6S — CID 138481932

IUPAC(3R)-2-[(13S)-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-[(4-methyl-5-oxo-2H-furan-2-yl)oxy]-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
SMILESCC1=CC(Oc2c3n(ccc2=O)N([C@@H]2c4ccccc4-c4scnc4-c4c2ccc(F)c4F)[C@@H]2COCCN2C3=O)OC1=O
InChIInChI=1S/C31H22F2N4O6S/c1-15-12-22(43-31(15)40)42-28-20(38)8-9-36-27(28)30(39)35-10-11-41-13-21(35)37(36)26-16-4-2-3-5-17(16)29-25(34-14-44-29)23-18(26)6-7-19(32)24(23)33/h2-9,12,14,21-22,26H,10-11,13H2,1H3/t21-,22?,26-/m1/s1
InChIKeyWKZHRIHDDXCUJU-SEWODZQXSA-N
MW616.60 g/mol
LogP3.98
Rot. Bonds3

About (3R)-2-[(13S)-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-[(4-methyl-5-oxo-2H-furan-2-yl)oxy]-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione

(3R)-2-[(13S)-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-[(4-methyl-5-oxo-2H-furan-2-yl)oxy]-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione (PubChem CID 138481932) has the molecular formula C31H22F2N4O6S and a molecular weight of 616.60 g/mol. Its IUPAC name is (3R)-2-[(13S)-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-[(4-methyl-5-oxo-2H-furan-2-yl)oxy]-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione.

Molecular Properties

Compound Name(3R)-2-[(13S)-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-[(4-methyl-5-oxo-2H-furan-2-yl)oxy]-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
PubChem CID138481932
Molecular FormulaC31H22F2N4O6S
Molecular Weight616.60 g/mol
Exact Mass616.12
IUPAC Name(3R)-2-[(13S)-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-[(4-methyl-5-oxo-2H-furan-2-yl)oxy]-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
SMILESCC1=CC(Oc2c3n(ccc2=O)N([C@@H]2c4ccccc4-c4scnc4-c4c2ccc(F)c4F)[C@@H]2COCCN2C3=O)OC1=O
InChIInChI=1S/C31H22F2N4O6S/c1-15-12-22(43-31(15)40)42-28-20(38)8-9-36-27(28)30(39)35-10-11-41-13-21(35)37(36)26-16-4-2-3-5-17(16)29-25(34-14-44-29)23-18(26)6-7-19(32)24(23)33/h2-9,12,14,21-22,26H,10-11,13H2,1H3/t21-,22?,26-/m1/s1
InChIKeyWKZHRIHDDXCUJU-SEWODZQXSA-N
XLogP3.98
TPSA103.20 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500616.60
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze (3R)-2-[(13S)-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-[(4-methyl-5-oxo-2H-furan-2-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 (3R)-2-[(13S)-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-[(4-methyl-5-oxo-2H-furan-2-yl)oxy]-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione?
The IUPAC name of (3R)-2-[(13S)-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-[(4-methyl-5-oxo-2H-furan-2-yl)oxy]-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione (CID 138481932) is (3R)-2-[(13S)-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-[(4-methyl-5-oxo-2H-furan-2-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 (3R)-2-[(13S)-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-[(4-methyl-5-oxo-2H-furan-2-yl)oxy]-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione?
The canonical SMILES for (3R)-2-[(13S)-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-[(4-methyl-5-oxo-2H-furan-2-yl)oxy]-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione is CC1=CC(Oc2c3n(ccc2=O)N([C@@H]2c4ccccc4-c4scnc4-c4c2ccc(F)c4F)[C@@H]2COCCN2C3=O)OC1=O.
What is the InChIKey of (3R)-2-[(13S)-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-[(4-methyl-5-oxo-2H-furan-2-yl)oxy]-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione?
The InChIKey is WKZHRIHDDXCUJU-SEWODZQXSA-N. The full InChI is InChI=1S/C31H22F2N4O6S/c1-15-12-22(43-31(15)40)42-28-20(38)8-9-36-27(28)30(39)35-10-11-41-13-21(35)37(36)26-16-4-2-3-5-17(16)29-25(34-14-44-29)23-18(26)6-7-19(32)24(23)33/h2-9,12,14,21-22,26H,10-11,13H2,1H3/t21-,22?,26-/m1/s1.
What are the key properties of (3R)-2-[(13S)-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-[(4-methyl-5-oxo-2H-furan-2-yl)oxy]-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione?
(3R)-2-[(13S)-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-[(4-methyl-5-oxo-2H-furan-2-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 616.60 g/mol, XLogP of 3.98, 3 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-2-[(13S)-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-[(4-methyl-5-oxo-2H-furan-2-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 138481932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).