(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

C22H18F2N4O3S — CID 130314657

IUPAC(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
SMILESCC1C2CN3C(=O)c4c(O)c(=O)c(-c5nnc(Cc6ccc(F)cc6F)s5)cn4C[C@@H]3C12
InChIInChI=1S/C22H18F2N4O3S/c1-9-12-7-28-15(17(9)12)8-27-6-13(19(29)20(30)18(27)22(28)31)21-26-25-16(32-21)4-10-2-3-11(23)5-14(10)24/h2-3,5-6,9,12,15,17,30H,4,7-8H2,1H3/t9?,12?,15-,17?/m1/s1
InChIKeyJZPPKGUSUBSUSQ-BRHCGCQKSA-N
MW456.47 g/mol
LogP2.66
Rot. Bonds3

About (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

(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 (PubChem CID 130314657) has the molecular formula C22H18F2N4O3S and a molecular weight of 456.47 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID130314657
Molecular FormulaC22H18F2N4O3S
Molecular Weight456.47 g/mol
Exact Mass456.11
IUPAC Name(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
SMILESCC1C2CN3C(=O)c4c(O)c(=O)c(-c5nnc(Cc6ccc(F)cc6F)s5)cn4C[C@@H]3C12
InChIInChI=1S/C22H18F2N4O3S/c1-9-12-7-28-15(17(9)12)8-27-6-13(19(29)20(30)18(27)22(28)31)21-26-25-16(32-21)4-10-2-3-11(23)5-14(10)24/h2-3,5-6,9,12,15,17,30H,4,7-8H2,1H3/t9?,12?,15-,17?/m1/s1
InChIKeyJZPPKGUSUBSUSQ-BRHCGCQKSA-N
XLogP2.66
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.47
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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Related Compounds

(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
(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
(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
(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,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
(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
(1R,10R)-4-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-6-hydroxy-10-methyl-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-5,8-dione
CID 155258916
(1S,10S)-4-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-6-hydroxy-10-methyl-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-5,8-dione
CID 155258915
(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
7-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-9-hydroxy-N,N-dimethyl-1,8-dioxo-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazine-3-carboxamide
CID 69086746

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1C2CN3C(=O)c4c(O)c(=O)c(-c5nnc(Cc6ccc(F)cc6F)s5)cn4C[C@@H]3C12.
What is the InChIKey of (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?
The InChIKey is JZPPKGUSUBSUSQ-BRHCGCQKSA-N. The full InChI is InChI=1S/C22H18F2N4O3S/c1-9-12-7-28-15(17(9)12)8-27-6-13(19(29)20(30)18(27)22(28)31)21-26-25-16(32-21)4-10-2-3-11(23)5-14(10)24/h2-3,5-6,9,12,15,17,30H,4,7-8H2,1H3/t9?,12?,15-,17?/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 456.47 g/mol, XLogP of 2.66, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 130314657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).