(3R,7S)-13-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-6,6-difluoro-11-hydroxy-7-methyl-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione

C21H16F4N4O4S — CID 130255186

IUPAC(3R,7S)-13-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-6,6-difluoro-11-hydroxy-7-methyl-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
SMILESC[C@@H]1N2C(=O)c3c(O)c(=O)c(-c4nnc(Cc5ccc(F)cc5F)s4)cn3C[C@H]2OCC1(F)F
InChIInChI=1S/C21H16F4N4O4S/c1-9-21(24,25)8-33-15-7-28-6-12(17(30)18(31)16(28)20(32)29(9)15)19-27-26-14(34-19)4-10-2-3-11(22)5-13(10)23/h2-3,5-6,9,15,31H,4,7-8H2,1H3/t9-,15+/m0/s1
InChIKeyISJRRYATASDRPU-BJOHPYRUSA-N
MW496.44 g/mol
LogP2.78
Rot. Bonds3

About (3R,7S)-13-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-6,6-difluoro-11-hydroxy-7-methyl-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione

(3R,7S)-13-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-6,6-difluoro-11-hydroxy-7-methyl-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione (PubChem CID 130255186) has the molecular formula C21H16F4N4O4S and a molecular weight of 496.44 g/mol. Its IUPAC name is (3R,7S)-13-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-6,6-difluoro-11-hydroxy-7-methyl-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione.

Molecular Properties

Compound Name(3R,7S)-13-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-6,6-difluoro-11-hydroxy-7-methyl-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
PubChem CID130255186
Molecular FormulaC21H16F4N4O4S
Molecular Weight496.44 g/mol
Exact Mass496.08
IUPAC Name(3R,7S)-13-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-6,6-difluoro-11-hydroxy-7-methyl-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
SMILESC[C@@H]1N2C(=O)c3c(O)c(=O)c(-c4nnc(Cc5ccc(F)cc5F)s4)cn3C[C@H]2OCC1(F)F
InChIInChI=1S/C21H16F4N4O4S/c1-9-21(24,25)8-33-15-7-28-6-12(17(30)18(31)16(28)20(32)29(9)15)19-27-26-14(34-19)4-10-2-3-11(22)5-13(10)23/h2-3,5-6,9,15,31H,4,7-8H2,1H3/t9-,15+/m0/s1
InChIKeyISJRRYATASDRPU-BJOHPYRUSA-N
XLogP2.78
TPSA97.55 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.44
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (3R,7S)-13-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-6,6-difluoro-11-hydroxy-7-methyl-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione with MolForge

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Related Compounds

(3S,5R,7R)-13-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-11-hydroxy-5,7-dimethyl-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione;hydrochloride
CID 162318827
(3S,7S)-13-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-11-hydroxy-7-(methoxymethyl)-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
CID 130255869
(5R)-13-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-11-hydroxy-5-methyl-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
CID 130255357
(3S,6S)-4-cyclopropyl-12-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-10-hydroxy-6-methyl-1,4,7-triazatricyclo[7.4.0.03,7]trideca-9,12-diene-8,11-dione
CID 130255484
(3R)-2-cyclobutyl-7-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-9-hydroxy-3-(methoxymethyl)-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione
CID 69086787
(15R)-5-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-7-hydroxy-13-oxa-3,10-diazatetracyclo[8.6.0.03,8.011,15]hexadeca-4,7-diene-6,9-dione
CID 145020929
(3S,6R)-12-[5-[(2,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]-10-hydroxy-6-methyl-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-8,11-dione;hydrochloride
CID 162308939
(3S,4R,6S)-13-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-11-hydroxy-5-methyl-1,8-diazatetracyclo[8.4.0.03,8.04,6]tetradeca-10,13-diene-9,12-dione
CID 130255376
(3S,5R)-13-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-11-hydroxy-5-methyl-1,8-diazatetracyclo[8.4.0.03,8.04,6]tetradeca-10,13-diene-9,12-dione
CID 130314657
(3S,7R)-11-hydroxy-7-methyl-13-[5-[(2,4,6-trifluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
CID 130255591
(3R)-7-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-ethyl-9-hydroxy-3-(methoxymethyl)-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione
CID 69086803
(10S,15R)-6-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-4-hydroxy-1,8,11-triazatetracyclo[8.6.0.03,8.011,15]hexadeca-3,6-diene-2,5-dione
CID 130255821

Frequently Asked Questions

What is the IUPAC name of (3R,7S)-13-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-6,6-difluoro-11-hydroxy-7-methyl-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione?
The IUPAC name of (3R,7S)-13-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-6,6-difluoro-11-hydroxy-7-methyl-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione (CID 130255186) is (3R,7S)-13-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-6,6-difluoro-11-hydroxy-7-methyl-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione.
What is the SMILES notation for (3R,7S)-13-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-6,6-difluoro-11-hydroxy-7-methyl-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione?
The canonical SMILES for (3R,7S)-13-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-6,6-difluoro-11-hydroxy-7-methyl-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione is C[C@@H]1N2C(=O)c3c(O)c(=O)c(-c4nnc(Cc5ccc(F)cc5F)s4)cn3C[C@H]2OCC1(F)F.
What is the InChIKey of (3R,7S)-13-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-6,6-difluoro-11-hydroxy-7-methyl-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione?
The InChIKey is ISJRRYATASDRPU-BJOHPYRUSA-N. The full InChI is InChI=1S/C21H16F4N4O4S/c1-9-21(24,25)8-33-15-7-28-6-12(17(30)18(31)16(28)20(32)29(9)15)19-27-26-14(34-19)4-10-2-3-11(22)5-13(10)23/h2-3,5-6,9,15,31H,4,7-8H2,1H3/t9-,15+/m0/s1.
What are the key properties of (3R,7S)-13-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-6,6-difluoro-11-hydroxy-7-methyl-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione?
(3R,7S)-13-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-6,6-difluoro-11-hydroxy-7-methyl-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione has a molecular weight of 496.44 g/mol, XLogP of 2.78, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,7S)-13-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-6,6-difluoro-11-hydroxy-7-methyl-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione is sourced from PubChem (CID 130255186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).