2-[(4-fluorophenyl)methyl]-9-hydroxy-7-(3-methoxy-2,2-dimethylpropanoyl)-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione

C21H23FN2O5 — CID 54683600

IUPAC2-[(4-fluorophenyl)methyl]-9-hydroxy-7-(3-methoxy-2,2-dimethylpropanoyl)-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione
SMILESCOCC(C)(C)C(=O)c1cn2c(c(O)c1=O)C(=O)N(Cc1ccc(F)cc1)CC2
InChIInChI=1S/C21H23FN2O5/c1-21(2,12-29-3)19(27)15-11-23-8-9-24(10-13-4-6-14(22)7-5-13)20(28)16(23)18(26)17(15)25/h4-7,11,26H,8-10,12H2,1-3H3
InChIKeyHCPVOLBVNNJRDC-UHFFFAOYSA-N
MW402.42 g/mol
LogP2.20
Rot. Bonds6

About 2-[(4-fluorophenyl)methyl]-9-hydroxy-7-(3-methoxy-2,2-dimethylpropanoyl)-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione

2-[(4-fluorophenyl)methyl]-9-hydroxy-7-(3-methoxy-2,2-dimethylpropanoyl)-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione (PubChem CID 54683600) has the molecular formula C21H23FN2O5 and a molecular weight of 402.42 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)methyl]-9-hydroxy-7-(3-methoxy-2,2-dimethylpropanoyl)-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione.

Molecular Properties

Compound Name2-[(4-fluorophenyl)methyl]-9-hydroxy-7-(3-methoxy-2,2-dimethylpropanoyl)-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione
PubChem CID54683600
Molecular FormulaC21H23FN2O5
Molecular Weight402.42 g/mol
Exact Mass402.16
IUPAC Name2-[(4-fluorophenyl)methyl]-9-hydroxy-7-(3-methoxy-2,2-dimethylpropanoyl)-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione
SMILESCOCC(C)(C)C(=O)c1cn2c(c(O)c1=O)C(=O)N(Cc1ccc(F)cc1)CC2
InChIInChI=1S/C21H23FN2O5/c1-21(2,12-29-3)19(27)15-11-23-8-9-24(10-13-4-6-14(22)7-5-13)20(28)16(23)18(26)17(15)25/h4-7,11,26H,8-10,12H2,1-3H3
InChIKeyHCPVOLBVNNJRDC-UHFFFAOYSA-N
XLogP2.20
TPSA88.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.42
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorophenyl)methyl]-9-hydroxy-7-(3-methoxy-2,2-dimethylpropanoyl)-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione?
The IUPAC name of 2-[(4-fluorophenyl)methyl]-9-hydroxy-7-(3-methoxy-2,2-dimethylpropanoyl)-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione (CID 54683600) is 2-[(4-fluorophenyl)methyl]-9-hydroxy-7-(3-methoxy-2,2-dimethylpropanoyl)-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione.
What is the SMILES notation for 2-[(4-fluorophenyl)methyl]-9-hydroxy-7-(3-methoxy-2,2-dimethylpropanoyl)-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione?
The canonical SMILES for 2-[(4-fluorophenyl)methyl]-9-hydroxy-7-(3-methoxy-2,2-dimethylpropanoyl)-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione is COCC(C)(C)C(=O)c1cn2c(c(O)c1=O)C(=O)N(Cc1ccc(F)cc1)CC2.
What is the InChIKey of 2-[(4-fluorophenyl)methyl]-9-hydroxy-7-(3-methoxy-2,2-dimethylpropanoyl)-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione?
The InChIKey is HCPVOLBVNNJRDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN2O5/c1-21(2,12-29-3)19(27)15-11-23-8-9-24(10-13-4-6-14(22)7-5-13)20(28)16(23)18(26)17(15)25/h4-7,11,26H,8-10,12H2,1-3H3.
What are the key properties of 2-[(4-fluorophenyl)methyl]-9-hydroxy-7-(3-methoxy-2,2-dimethylpropanoyl)-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione?
2-[(4-fluorophenyl)methyl]-9-hydroxy-7-(3-methoxy-2,2-dimethylpropanoyl)-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione has a molecular weight of 402.42 g/mol, XLogP of 2.20, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorophenyl)methyl]-9-hydroxy-7-(3-methoxy-2,2-dimethylpropanoyl)-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione is sourced from PubChem (CID 54683600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).