(4S)-4-(3-cyclopropylpropanoyl)-7-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-9-hydroxy-4-methyl-2-propan-2-yl-3H-pyrido[1,2-a]pyrazine-1,8-dione

C28H30FN3O4S — CID 152863221

IUPAC(4S)-4-(3-cyclopropylpropanoyl)-7-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-9-hydroxy-4-methyl-2-propan-2-yl-3H-pyrido[1,2-a]pyrazine-1,8-dione
SMILESCC(C)N1C[C@@](C)(C(=O)CCC2CC2)n2cc(-c3ncc(Cc4ccc(F)cc4)s3)c(=O)c(O)c2C1=O
InChIInChI=1S/C28H30FN3O4S/c1-16(2)31-15-28(3,22(33)11-8-17-4-5-17)32-14-21(24(34)25(35)23(32)27(31)36)26-30-13-20(37-26)12-18-6-9-19(29)10-7-18/h6-7,9-10,13-14,16-17,35H,4-5,8,11-12,15H2,1-3H3/t28-/m0/s1
InChIKeyTXYLHBKNHBZHMP-NDEPHWFRSA-N
MW523.63 g/mol
LogP4.75
Rot. Bonds8

About (4S)-4-(3-cyclopropylpropanoyl)-7-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-9-hydroxy-4-methyl-2-propan-2-yl-3H-pyrido[1,2-a]pyrazine-1,8-dione

(4S)-4-(3-cyclopropylpropanoyl)-7-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-9-hydroxy-4-methyl-2-propan-2-yl-3H-pyrido[1,2-a]pyrazine-1,8-dione (PubChem CID 152863221) has the molecular formula C28H30FN3O4S and a molecular weight of 523.63 g/mol. Its IUPAC name is (4S)-4-(3-cyclopropylpropanoyl)-7-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-9-hydroxy-4-methyl-2-propan-2-yl-3H-pyrido[1,2-a]pyrazine-1,8-dione.

Molecular Properties

Compound Name(4S)-4-(3-cyclopropylpropanoyl)-7-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-9-hydroxy-4-methyl-2-propan-2-yl-3H-pyrido[1,2-a]pyrazine-1,8-dione
PubChem CID152863221
Molecular FormulaC28H30FN3O4S
Molecular Weight523.63 g/mol
Exact Mass523.19
IUPAC Name(4S)-4-(3-cyclopropylpropanoyl)-7-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-9-hydroxy-4-methyl-2-propan-2-yl-3H-pyrido[1,2-a]pyrazine-1,8-dione
SMILESCC(C)N1C[C@@](C)(C(=O)CCC2CC2)n2cc(-c3ncc(Cc4ccc(F)cc4)s3)c(=O)c(O)c2C1=O
InChIInChI=1S/C28H30FN3O4S/c1-16(2)31-15-28(3,22(33)11-8-17-4-5-17)32-14-21(24(34)25(35)23(32)27(31)36)26-30-13-20(37-26)12-18-6-9-19(29)10-7-18/h6-7,9-10,13-14,16-17,35H,4-5,8,11-12,15H2,1-3H3/t28-/m0/s1
InChIKeyTXYLHBKNHBZHMP-NDEPHWFRSA-N
XLogP4.75
TPSA92.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.63
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (4S)-4-(3-cyclopropylpropanoyl)-7-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-9-hydroxy-4-methyl-2-propan-2-yl-3H-pyrido[1,2-a]pyrazine-1,8-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-(3-cyclopropylpropanoyl)-7-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-9-hydroxy-4-methyl-2-propan-2-yl-3H-pyrido[1,2-a]pyrazine-1,8-dione?
The IUPAC name of (4S)-4-(3-cyclopropylpropanoyl)-7-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-9-hydroxy-4-methyl-2-propan-2-yl-3H-pyrido[1,2-a]pyrazine-1,8-dione (CID 152863221) is (4S)-4-(3-cyclopropylpropanoyl)-7-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-9-hydroxy-4-methyl-2-propan-2-yl-3H-pyrido[1,2-a]pyrazine-1,8-dione.
What is the SMILES notation for (4S)-4-(3-cyclopropylpropanoyl)-7-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-9-hydroxy-4-methyl-2-propan-2-yl-3H-pyrido[1,2-a]pyrazine-1,8-dione?
The canonical SMILES for (4S)-4-(3-cyclopropylpropanoyl)-7-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-9-hydroxy-4-methyl-2-propan-2-yl-3H-pyrido[1,2-a]pyrazine-1,8-dione is CC(C)N1C[C@@](C)(C(=O)CCC2CC2)n2cc(-c3ncc(Cc4ccc(F)cc4)s3)c(=O)c(O)c2C1=O.
What is the InChIKey of (4S)-4-(3-cyclopropylpropanoyl)-7-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-9-hydroxy-4-methyl-2-propan-2-yl-3H-pyrido[1,2-a]pyrazine-1,8-dione?
The InChIKey is TXYLHBKNHBZHMP-NDEPHWFRSA-N. The full InChI is InChI=1S/C28H30FN3O4S/c1-16(2)31-15-28(3,22(33)11-8-17-4-5-17)32-14-21(24(34)25(35)23(32)27(31)36)26-30-13-20(37-26)12-18-6-9-19(29)10-7-18/h6-7,9-10,13-14,16-17,35H,4-5,8,11-12,15H2,1-3H3/t28-/m0/s1.
What are the key properties of (4S)-4-(3-cyclopropylpropanoyl)-7-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-9-hydroxy-4-methyl-2-propan-2-yl-3H-pyrido[1,2-a]pyrazine-1,8-dione?
(4S)-4-(3-cyclopropylpropanoyl)-7-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-9-hydroxy-4-methyl-2-propan-2-yl-3H-pyrido[1,2-a]pyrazine-1,8-dione has a molecular weight of 523.63 g/mol, XLogP of 4.75, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(3-cyclopropylpropanoyl)-7-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-9-hydroxy-4-methyl-2-propan-2-yl-3H-pyrido[1,2-a]pyrazine-1,8-dione is sourced from PubChem (CID 152863221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).