(3R)-7-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-9-hydroxy-3-(2-methoxyethoxymethyl)-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione

C24H27FN4O5S — CID 69086679

IUPAC(3R)-7-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-9-hydroxy-3-(2-methoxyethoxymethyl)-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione
SMILESCOCCOC[C@H]1Cn2cc(-c3nnc(Cc4ccc(F)cc4)s3)c(=O)c(O)c2C(=O)N1C(C)C
InChIInChI=1S/C24H27FN4O5S/c1-14(2)29-17(13-34-9-8-33-3)11-28-12-18(21(30)22(31)20(28)24(29)32)23-27-26-19(35-23)10-15-4-6-16(25)7-5-15/h4-7,12,14,17,31H,8-11,13H2,1-3H3/t17-/m1/s1
InChIKeyJKHBFFMHBXKNSZ-QGZVFWFLSA-N
MW502.57 g/mol
LogP2.70
Rot. Bonds9

About (3R)-7-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-9-hydroxy-3-(2-methoxyethoxymethyl)-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione

(3R)-7-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-9-hydroxy-3-(2-methoxyethoxymethyl)-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione (PubChem CID 69086679) has the molecular formula C24H27FN4O5S and a molecular weight of 502.57 g/mol. Its IUPAC name is (3R)-7-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-9-hydroxy-3-(2-methoxyethoxymethyl)-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione.

Molecular Properties

Compound Name(3R)-7-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-9-hydroxy-3-(2-methoxyethoxymethyl)-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione
PubChem CID69086679
Molecular FormulaC24H27FN4O5S
Molecular Weight502.57 g/mol
Exact Mass502.17
IUPAC Name(3R)-7-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-9-hydroxy-3-(2-methoxyethoxymethyl)-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione
SMILESCOCCOC[C@H]1Cn2cc(-c3nnc(Cc4ccc(F)cc4)s3)c(=O)c(O)c2C(=O)N1C(C)C
InChIInChI=1S/C24H27FN4O5S/c1-14(2)29-17(13-34-9-8-33-3)11-28-12-18(21(30)22(31)20(28)24(29)32)23-27-26-19(35-23)10-15-4-6-16(25)7-5-15/h4-7,12,14,17,31H,8-11,13H2,1-3H3/t17-/m1/s1
InChIKeyJKHBFFMHBXKNSZ-QGZVFWFLSA-N
XLogP2.70
TPSA106.78 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.57
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R)-7-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-9-hydroxy-3-(2-methoxyethoxymethyl)-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione?
The IUPAC name of (3R)-7-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-9-hydroxy-3-(2-methoxyethoxymethyl)-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione (CID 69086679) is (3R)-7-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-9-hydroxy-3-(2-methoxyethoxymethyl)-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione.
What is the SMILES notation for (3R)-7-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-9-hydroxy-3-(2-methoxyethoxymethyl)-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione?
The canonical SMILES for (3R)-7-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-9-hydroxy-3-(2-methoxyethoxymethyl)-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione is COCCOC[C@H]1Cn2cc(-c3nnc(Cc4ccc(F)cc4)s3)c(=O)c(O)c2C(=O)N1C(C)C.
What is the InChIKey of (3R)-7-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-9-hydroxy-3-(2-methoxyethoxymethyl)-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione?
The InChIKey is JKHBFFMHBXKNSZ-QGZVFWFLSA-N. The full InChI is InChI=1S/C24H27FN4O5S/c1-14(2)29-17(13-34-9-8-33-3)11-28-12-18(21(30)22(31)20(28)24(29)32)23-27-26-19(35-23)10-15-4-6-16(25)7-5-15/h4-7,12,14,17,31H,8-11,13H2,1-3H3/t17-/m1/s1.
What are the key properties of (3R)-7-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-9-hydroxy-3-(2-methoxyethoxymethyl)-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione?
(3R)-7-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-9-hydroxy-3-(2-methoxyethoxymethyl)-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione has a molecular weight of 502.57 g/mol, XLogP of 2.70, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-7-[5-[(4-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-9-hydroxy-3-(2-methoxyethoxymethyl)-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione is sourced from PubChem (CID 69086679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).