(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

C21H17F3N4O4S — CID 130255591

IUPAC(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
SMILESC[C@@H]1CCO[C@H]2Cn3cc(-c4nnc(Cc5c(F)cc(F)cc5F)s4)c(=O)c(O)c3C(=O)N12
InChIInChI=1S/C21H17F3N4O4S/c1-9-2-3-32-16-8-27-7-12(18(29)19(30)17(27)21(31)28(9)16)20-26-25-15(33-20)6-11-13(23)4-10(22)5-14(11)24/h4-5,7,9,16,30H,2-3,6,8H2,1H3/t9-,16+/m1/s1
InChIKeyQRSSVGNAXSJDAP-ABKXIKBNSA-N
MW478.45 g/mol
LogP2.67
Rot. Bonds3

About (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

(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 (PubChem CID 130255591) has the molecular formula C21H17F3N4O4S and a molecular weight of 478.45 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID130255591
Molecular FormulaC21H17F3N4O4S
Molecular Weight478.45 g/mol
Exact Mass478.09
IUPAC Name(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
SMILESC[C@@H]1CCO[C@H]2Cn3cc(-c4nnc(Cc5c(F)cc(F)cc5F)s4)c(=O)c(O)c3C(=O)N12
InChIInChI=1S/C21H17F3N4O4S/c1-9-2-3-32-16-8-27-7-12(18(29)19(30)17(27)21(31)28(9)16)20-26-25-15(33-20)6-11-13(23)4-10(22)5-14(11)24/h4-5,7,9,16,30H,2-3,6,8H2,1H3/t9-,16+/m1/s1
InChIKeyQRSSVGNAXSJDAP-ABKXIKBNSA-N
XLogP2.67
TPSA97.55 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.45
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (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 with MolForge

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Related Compounds

(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
(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
(3R,7S)-13-[5-[(3Z,5E)-6-chloro-7-fluoro-2-methylhepta-3,5-dienyl]-1,3,4-thiadiazol-2-yl]-11-hydroxy-7-methyl-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
CID 130254943
(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,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
(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,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
(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,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
(3R)-N-[(2,4-difluorophenyl)methyl]-11-hydroxy-7-methyl-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide
CID 176520150

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@@H]1CCO[C@H]2Cn3cc(-c4nnc(Cc5c(F)cc(F)cc5F)s4)c(=O)c(O)c3C(=O)N12.
What is the InChIKey of (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?
The InChIKey is QRSSVGNAXSJDAP-ABKXIKBNSA-N. The full InChI is InChI=1S/C21H17F3N4O4S/c1-9-2-3-32-16-8-27-7-12(18(29)19(30)17(27)21(31)28(9)16)20-26-25-15(33-20)6-11-13(23)4-10(22)5-14(11)24/h4-5,7,9,16,30H,2-3,6,8H2,1H3/t9-,16+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 478.45 g/mol, XLogP of 2.67, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 130255591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).