(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-hydroxyspiro[1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-5,4'-oxane]-9,12-dione

C31H26F2N4O4S — CID 138481974

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-hydroxyspiro[1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-5,4'-oxane]-9,12-dione
SMILESO=C1c2c(O)c(=O)ccn2N([C@@H]2c3ccccc3-c3scnc3-c3c2ccc(F)c3F)[C@@H]2CC3(CCOCC3)CCN12
InChIInChI=1S/C31H26F2N4O4S/c32-20-6-5-19-23(24(20)33)25-29(42-16-34-25)18-4-2-1-3-17(18)26(19)37-22-15-31(9-13-41-14-10-31)8-12-35(22)30(40)27-28(39)21(38)7-11-36(27)37/h1-7,11,16,22,26,39H,8-10,12-15H2/t22-,26-/m1/s1
InChIKeySNSFYBKLTGCPOA-ATIYNZHBSA-N
MW588.64 g/mol
LogP5.04
Rot. Bonds1

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-hydroxyspiro[1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-5,4'-oxane]-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-hydroxyspiro[1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-5,4'-oxane]-9,12-dione (PubChem CID 138481974) has the molecular formula C31H26F2N4O4S and a molecular weight of 588.64 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-hydroxyspiro[1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-5,4'-oxane]-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-hydroxyspiro[1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-5,4'-oxane]-9,12-dione
PubChem CID138481974
Molecular FormulaC31H26F2N4O4S
Molecular Weight588.64 g/mol
Exact Mass588.16
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-hydroxyspiro[1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-5,4'-oxane]-9,12-dione
SMILESO=C1c2c(O)c(=O)ccn2N([C@@H]2c3ccccc3-c3scnc3-c3c2ccc(F)c3F)[C@@H]2CC3(CCOCC3)CCN12
InChIInChI=1S/C31H26F2N4O4S/c32-20-6-5-19-23(24(20)33)25-29(42-16-34-25)18-4-2-1-3-17(18)26(19)37-22-15-31(9-13-41-14-10-31)8-12-35(22)30(40)27-28(39)21(38)7-11-36(27)37/h1-7,11,16,22,26,39H,8-10,12-15H2/t22-,26-/m1/s1
InChIKeySNSFYBKLTGCPOA-ATIYNZHBSA-N
XLogP5.04
TPSA87.90 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.64
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-hydroxyspiro[1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-5,4'-oxane]-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-hydroxyspiro[1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-5,4'-oxane]-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-hydroxyspiro[1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-5,4'-oxane]-9,12-dione (CID 138481974) 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-hydroxyspiro[1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-5,4'-oxane]-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-hydroxyspiro[1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-5,4'-oxane]-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-hydroxyspiro[1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-5,4'-oxane]-9,12-dione is O=C1c2c(O)c(=O)ccn2N([C@@H]2c3ccccc3-c3scnc3-c3c2ccc(F)c3F)[C@@H]2CC3(CCOCC3)CCN12.
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-hydroxyspiro[1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-5,4'-oxane]-9,12-dione?
The InChIKey is SNSFYBKLTGCPOA-ATIYNZHBSA-N. The full InChI is InChI=1S/C31H26F2N4O4S/c32-20-6-5-19-23(24(20)33)25-29(42-16-34-25)18-4-2-1-3-17(18)26(19)37-22-15-31(9-13-41-14-10-31)8-12-35(22)30(40)27-28(39)21(38)7-11-36(27)37/h1-7,11,16,22,26,39H,8-10,12-15H2/t22-,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-hydroxyspiro[1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-5,4'-oxane]-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-hydroxyspiro[1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-5,4'-oxane]-9,12-dione has a molecular weight of 588.64 g/mol, XLogP of 5.04, 1 rotatable bonds, 1 hydrogen bond donors, and 8 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-hydroxyspiro[1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-5,4'-oxane]-9,12-dione is sourced from PubChem (CID 138481974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).