4-[3-[7-[(2,4-difluorophenyl)methylcarbamoyl]-9-methoxy-1,8-dioxopyrido[1,2-a]pyrazin-2-yl]propoxy]-4-oxobutanoic acid

C24H23F2N3O8 — CID 153392391

IUPAC4-[3-[7-[(2,4-difluorophenyl)methylcarbamoyl]-9-methoxy-1,8-dioxopyrido[1,2-a]pyrazin-2-yl]propoxy]-4-oxobutanoic acid
SMILESCOc1c(=O)c(C(=O)NCc2ccc(F)cc2F)cn2ccn(CCCOC(=O)CCC(=O)O)c(=O)c12
InChIInChI=1S/C24H23F2N3O8/c1-36-22-20-24(35)28(7-2-10-37-19(32)6-5-18(30)31)8-9-29(20)13-16(21(22)33)23(34)27-12-14-3-4-15(25)11-17(14)26/h3-4,8-9,11,13H,2,5-7,10,12H2,1H3,(H,27,34)(H,30,31)
InChIKeyLODCNNUINOQKSV-UHFFFAOYSA-N
MW519.46 g/mol
LogP1.48
Rot. Bonds11

About 4-[3-[7-[(2,4-difluorophenyl)methylcarbamoyl]-9-methoxy-1,8-dioxopyrido[1,2-a]pyrazin-2-yl]propoxy]-4-oxobutanoic acid

4-[3-[7-[(2,4-difluorophenyl)methylcarbamoyl]-9-methoxy-1,8-dioxopyrido[1,2-a]pyrazin-2-yl]propoxy]-4-oxobutanoic acid (PubChem CID 153392391) has the molecular formula C24H23F2N3O8 and a molecular weight of 519.46 g/mol. Its IUPAC name is 4-[3-[7-[(2,4-difluorophenyl)methylcarbamoyl]-9-methoxy-1,8-dioxopyrido[1,2-a]pyrazin-2-yl]propoxy]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[3-[7-[(2,4-difluorophenyl)methylcarbamoyl]-9-methoxy-1,8-dioxopyrido[1,2-a]pyrazin-2-yl]propoxy]-4-oxobutanoic acid
PubChem CID153392391
Molecular FormulaC24H23F2N3O8
Molecular Weight519.46 g/mol
Exact Mass519.15
IUPAC Name4-[3-[7-[(2,4-difluorophenyl)methylcarbamoyl]-9-methoxy-1,8-dioxopyrido[1,2-a]pyrazin-2-yl]propoxy]-4-oxobutanoic acid
SMILESCOc1c(=O)c(C(=O)NCc2ccc(F)cc2F)cn2ccn(CCCOC(=O)CCC(=O)O)c(=O)c12
InChIInChI=1S/C24H23F2N3O8/c1-36-22-20-24(35)28(7-2-10-37-19(32)6-5-18(30)31)8-9-29(20)13-16(21(22)33)23(34)27-12-14-3-4-15(25)11-17(14)26/h3-4,8-9,11,13H,2,5-7,10,12H2,1H3,(H,27,34)(H,30,31)
InChIKeyLODCNNUINOQKSV-UHFFFAOYSA-N
XLogP1.48
TPSA145.41 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.46
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 4-[3-[7-[(2,4-difluorophenyl)methylcarbamoyl]-9-methoxy-1,8-dioxopyrido[1,2-a]pyrazin-2-yl]propoxy]-4-oxobutanoic acid with MolForge

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Related Compounds

N-[(2,4-difluorophenyl)methyl]-9-hydroxy-2-(4-hydroxybutyl)-1,8-dioxopyrido[1,2-a]pyrazine-7-carboxamide
CID 170855321
N-[(2,4-difluorophenyl)methyl]-2-(2,2-dimethoxyethyl)-9-hydroxy-1,8-dioxopyrido[1,2-a]pyrazine-7-carboxamide
CID 171850333
methyl 5-[(2,4-difluorophenyl)methylcarbamoyl]-1-(2-hydroxy-2-methoxyethyl)-3-methoxy-4-oxopyridine-2-carboxylate
CID 130392580
N-[(4-fluorophenyl)methyl]-1,8-dioxo-2-(2-phenoxyethyl)-9-phenylmethoxypyrido[1,2-a]pyrazine-7-carboxamide
CID 67310299
N-[(2,4-difluorophenyl)methyl]-9-hydroxy-1,8-dioxo-2H-pyrido[1,2-a]pyrazine-7-carboxamide
CID 171850338
(6aR,11aR)-N-[(2,4-difluorophenyl)methyl]-6a-hydroxy-1-methoxy-11a-methyl-2,12-dioxo-6,7,8,9,10,11-hexahydrocyclohepta[b]quinolizin-9-ylium-3-carboxamide
CID 140841367
(7R,8R)-N-[(2,4-difluorophenyl)methyl]-1,7-dimethoxy-8-(methoxymethyl)-8-methyl-2,9-dioxo-6,7-dihydroquinolizine-3-carboxamide
CID 122471196
methyl 5-[(2,4-difluorophenyl)methylcarbamoyl]-1-ethyl-4-oxo-3-phenylmethoxypyridine-2-carboxylate
CID 145339515
N,2-bis[(4-fluorophenyl)methyl]-1,8-dioxo-9-phenylmethoxypyrido[1,2-a]pyrazine-7-carboxamide
CID 68677998
5-[(2,4-difluorophenyl)methylcarbamoyl]-3-methoxy-1-(1,4-oxazepan-6-yl)-4-oxopyridine-2-carboxylic acid
CID 155258960
5-[(2,4-difluorophenyl)methylcarbamoyl]-3-methoxy-1-(1,4-oxazepin-6-yl)-4-oxopyridine-2-carboxylic acid
CID 175196806
N-[(4-fluorophenyl)methyl]-1,8-dioxo-9-phenylmethoxy-2-(2-piperidin-1-ylethyl)pyrido[1,2-a]pyrazine-7-carboxamide
CID 67309481

Frequently Asked Questions

What is the IUPAC name of 4-[3-[7-[(2,4-difluorophenyl)methylcarbamoyl]-9-methoxy-1,8-dioxopyrido[1,2-a]pyrazin-2-yl]propoxy]-4-oxobutanoic acid?
The IUPAC name of 4-[3-[7-[(2,4-difluorophenyl)methylcarbamoyl]-9-methoxy-1,8-dioxopyrido[1,2-a]pyrazin-2-yl]propoxy]-4-oxobutanoic acid (CID 153392391) is 4-[3-[7-[(2,4-difluorophenyl)methylcarbamoyl]-9-methoxy-1,8-dioxopyrido[1,2-a]pyrazin-2-yl]propoxy]-4-oxobutanoic acid.
What is the SMILES notation for 4-[3-[7-[(2,4-difluorophenyl)methylcarbamoyl]-9-methoxy-1,8-dioxopyrido[1,2-a]pyrazin-2-yl]propoxy]-4-oxobutanoic acid?
The canonical SMILES for 4-[3-[7-[(2,4-difluorophenyl)methylcarbamoyl]-9-methoxy-1,8-dioxopyrido[1,2-a]pyrazin-2-yl]propoxy]-4-oxobutanoic acid is COc1c(=O)c(C(=O)NCc2ccc(F)cc2F)cn2ccn(CCCOC(=O)CCC(=O)O)c(=O)c12.
What is the InChIKey of 4-[3-[7-[(2,4-difluorophenyl)methylcarbamoyl]-9-methoxy-1,8-dioxopyrido[1,2-a]pyrazin-2-yl]propoxy]-4-oxobutanoic acid?
The InChIKey is LODCNNUINOQKSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F2N3O8/c1-36-22-20-24(35)28(7-2-10-37-19(32)6-5-18(30)31)8-9-29(20)13-16(21(22)33)23(34)27-12-14-3-4-15(25)11-17(14)26/h3-4,8-9,11,13H,2,5-7,10,12H2,1H3,(H,27,34)(H,30,31).
What are the key properties of 4-[3-[7-[(2,4-difluorophenyl)methylcarbamoyl]-9-methoxy-1,8-dioxopyrido[1,2-a]pyrazin-2-yl]propoxy]-4-oxobutanoic acid?
4-[3-[7-[(2,4-difluorophenyl)methylcarbamoyl]-9-methoxy-1,8-dioxopyrido[1,2-a]pyrazin-2-yl]propoxy]-4-oxobutanoic acid has a molecular weight of 519.46 g/mol, XLogP of 1.48, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[7-[(2,4-difluorophenyl)methylcarbamoyl]-9-methoxy-1,8-dioxopyrido[1,2-a]pyrazin-2-yl]propoxy]-4-oxobutanoic acid is sourced from PubChem (CID 153392391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).