(3R)-13-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-11-hydroxy-2-methyl-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione

C20H18FN5O4S — CID 172970284

IUPAC(3R)-13-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-11-hydroxy-2-methyl-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
SMILESCN1[C@@H]2COCCN2C(=O)c2c(O)c(=O)c(-c3nnc(Cc4ccc(F)cc4)s3)cn21
InChIInChI=1S/C20H18FN5O4S/c1-24-15-10-30-7-6-25(15)20(29)16-18(28)17(27)13(9-26(16)24)19-23-22-14(31-19)8-11-2-4-12(21)5-3-11/h2-5,9,15,28H,6-8,10H2,1H3/t15-/m0/s1
InChIKeyLSEQRJJVGFOIAJ-HNNXBMFYSA-N
MW443.46 g/mol
LogP1.18
Rot. Bonds3

About (3R)-13-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-11-hydroxy-2-methyl-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione

(3R)-13-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-11-hydroxy-2-methyl-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione (PubChem CID 172970284) has the molecular formula C20H18FN5O4S and a molecular weight of 443.46 g/mol. Its IUPAC name is (3R)-13-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-11-hydroxy-2-methyl-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione.

Molecular Properties

Compound Name(3R)-13-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-11-hydroxy-2-methyl-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
PubChem CID172970284
Molecular FormulaC20H18FN5O4S
Molecular Weight443.46 g/mol
Exact Mass443.11
IUPAC Name(3R)-13-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-11-hydroxy-2-methyl-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
SMILESCN1[C@@H]2COCCN2C(=O)c2c(O)c(=O)c(-c3nnc(Cc4ccc(F)cc4)s3)cn21
InChIInChI=1S/C20H18FN5O4S/c1-24-15-10-30-7-6-25(15)20(29)16-18(28)17(27)13(9-26(16)24)19-23-22-14(31-19)8-11-2-4-12(21)5-3-11/h2-5,9,15,28H,6-8,10H2,1H3/t15-/m0/s1
InChIKeyLSEQRJJVGFOIAJ-HNNXBMFYSA-N
XLogP1.18
TPSA100.79 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.46
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (3R)-13-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-11-hydroxy-2-methyl-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-13-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-11-hydroxy-2-methyl-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione?
The IUPAC name of (3R)-13-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-11-hydroxy-2-methyl-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione (CID 172970284) is (3R)-13-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-11-hydroxy-2-methyl-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione.
What is the SMILES notation for (3R)-13-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-11-hydroxy-2-methyl-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione?
The canonical SMILES for (3R)-13-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-11-hydroxy-2-methyl-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione is CN1[C@@H]2COCCN2C(=O)c2c(O)c(=O)c(-c3nnc(Cc4ccc(F)cc4)s3)cn21.
What is the InChIKey of (3R)-13-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-11-hydroxy-2-methyl-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione?
The InChIKey is LSEQRJJVGFOIAJ-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H18FN5O4S/c1-24-15-10-30-7-6-25(15)20(29)16-18(28)17(27)13(9-26(16)24)19-23-22-14(31-19)8-11-2-4-12(21)5-3-11/h2-5,9,15,28H,6-8,10H2,1H3/t15-/m0/s1.
What are the key properties of (3R)-13-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-11-hydroxy-2-methyl-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione?
(3R)-13-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-11-hydroxy-2-methyl-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione has a molecular weight of 443.46 g/mol, XLogP of 1.18, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-13-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-11-hydroxy-2-methyl-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione is sourced from PubChem (CID 172970284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).