(10R)-9-[(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]-4-hydroxy-13-oxa-1,8,9-triazatricyclo[8.5.0.03,8]pentadeca-3,6-diene-2,5-dione

C27H20F2N4O4S — CID 138481983

IUPAC(10R)-9-[(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]-4-hydroxy-13-oxa-1,8,9-triazatricyclo[8.5.0.03,8]pentadeca-3,6-diene-2,5-dione
SMILESO=C1c2c(O)c(=O)ccn2N([C@@H]2c3ccccc3-c3scnc3-c3c2ccc(F)c3F)[C@@H]2CCOCCN12
InChIInChI=1S/C27H20F2N4O4S/c28-17-6-5-16-20(21(17)29)22-26(38-13-30-22)15-4-2-1-3-14(15)23(16)33-19-8-11-37-12-10-31(19)27(36)24-25(35)18(34)7-9-32(24)33/h1-7,9,13,19,23,35H,8,10-12H2/t19-,23-/m1/s1
InChIKeyPJSCBSUTFWBDSE-AUSIDOKSSA-N
MW534.54 g/mol
LogP3.87
Rot. Bonds1

About (10R)-9-[(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]-4-hydroxy-13-oxa-1,8,9-triazatricyclo[8.5.0.03,8]pentadeca-3,6-diene-2,5-dione

(10R)-9-[(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]-4-hydroxy-13-oxa-1,8,9-triazatricyclo[8.5.0.03,8]pentadeca-3,6-diene-2,5-dione (PubChem CID 138481983) has the molecular formula C27H20F2N4O4S and a molecular weight of 534.54 g/mol. Its IUPAC name is (10R)-9-[(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]-4-hydroxy-13-oxa-1,8,9-triazatricyclo[8.5.0.03,8]pentadeca-3,6-diene-2,5-dione.

Molecular Properties

Compound Name(10R)-9-[(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]-4-hydroxy-13-oxa-1,8,9-triazatricyclo[8.5.0.03,8]pentadeca-3,6-diene-2,5-dione
PubChem CID138481983
Molecular FormulaC27H20F2N4O4S
Molecular Weight534.54 g/mol
Exact Mass534.12
IUPAC Name(10R)-9-[(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]-4-hydroxy-13-oxa-1,8,9-triazatricyclo[8.5.0.03,8]pentadeca-3,6-diene-2,5-dione
SMILESO=C1c2c(O)c(=O)ccn2N([C@@H]2c3ccccc3-c3scnc3-c3c2ccc(F)c3F)[C@@H]2CCOCCN12
InChIInChI=1S/C27H20F2N4O4S/c28-17-6-5-16-20(21(17)29)22-26(38-13-30-22)15-4-2-1-3-14(15)23(16)33-19-8-11-37-12-10-31(19)27(36)24-25(35)18(34)7-9-32(24)33/h1-7,9,13,19,23,35H,8,10-12H2/t19-,23-/m1/s1
InChIKeyPJSCBSUTFWBDSE-AUSIDOKSSA-N
XLogP3.87
TPSA87.90 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.54
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (10R)-9-[(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]-4-hydroxy-13-oxa-1,8,9-triazatricyclo[8.5.0.03,8]pentadeca-3,6-diene-2,5-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (10R)-9-[(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]-4-hydroxy-13-oxa-1,8,9-triazatricyclo[8.5.0.03,8]pentadeca-3,6-diene-2,5-dione?
The IUPAC name of (10R)-9-[(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]-4-hydroxy-13-oxa-1,8,9-triazatricyclo[8.5.0.03,8]pentadeca-3,6-diene-2,5-dione (CID 138481983) is (10R)-9-[(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]-4-hydroxy-13-oxa-1,8,9-triazatricyclo[8.5.0.03,8]pentadeca-3,6-diene-2,5-dione.
What is the SMILES notation for (10R)-9-[(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]-4-hydroxy-13-oxa-1,8,9-triazatricyclo[8.5.0.03,8]pentadeca-3,6-diene-2,5-dione?
The canonical SMILES for (10R)-9-[(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]-4-hydroxy-13-oxa-1,8,9-triazatricyclo[8.5.0.03,8]pentadeca-3,6-diene-2,5-dione is O=C1c2c(O)c(=O)ccn2N([C@@H]2c3ccccc3-c3scnc3-c3c2ccc(F)c3F)[C@@H]2CCOCCN12.
What is the InChIKey of (10R)-9-[(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]-4-hydroxy-13-oxa-1,8,9-triazatricyclo[8.5.0.03,8]pentadeca-3,6-diene-2,5-dione?
The InChIKey is PJSCBSUTFWBDSE-AUSIDOKSSA-N. The full InChI is InChI=1S/C27H20F2N4O4S/c28-17-6-5-16-20(21(17)29)22-26(38-13-30-22)15-4-2-1-3-14(15)23(16)33-19-8-11-37-12-10-31(19)27(36)24-25(35)18(34)7-9-32(24)33/h1-7,9,13,19,23,35H,8,10-12H2/t19-,23-/m1/s1.
What are the key properties of (10R)-9-[(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]-4-hydroxy-13-oxa-1,8,9-triazatricyclo[8.5.0.03,8]pentadeca-3,6-diene-2,5-dione?
(10R)-9-[(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]-4-hydroxy-13-oxa-1,8,9-triazatricyclo[8.5.0.03,8]pentadeca-3,6-diene-2,5-dione has a molecular weight of 534.54 g/mol, XLogP of 3.87, 1 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (10R)-9-[(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]-4-hydroxy-13-oxa-1,8,9-triazatricyclo[8.5.0.03,8]pentadeca-3,6-diene-2,5-dione is sourced from PubChem (CID 138481983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).