4-benzhydryl-2-[(2,4-difluorophenyl)methyl]-9-hydroxy-1,8-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxylic acid

C29H22F2N2O5 — CID 77298121

IUPAC4-benzhydryl-2-[(2,4-difluorophenyl)methyl]-9-hydroxy-1,8-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxylic acid
SMILESO=C(O)c1cn2c(c(O)c1=O)C(=O)N(Cc1ccc(F)cc1F)CC2C(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H22F2N2O5/c30-20-12-11-19(22(31)13-20)14-32-16-23(24(17-7-3-1-4-8-17)18-9-5-2-6-10-18)33-15-21(29(37)38)26(34)27(35)25(33)28(32)36/h1-13,15,23-24,35H,14,16H2,(H,37,38)
InChIKeyHWAWNPJUPKUXHG-UHFFFAOYSA-N
MW516.50 g/mol
LogP4.56
Rot. Bonds6

About 4-benzhydryl-2-[(2,4-difluorophenyl)methyl]-9-hydroxy-1,8-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxylic acid

4-benzhydryl-2-[(2,4-difluorophenyl)methyl]-9-hydroxy-1,8-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxylic acid (PubChem CID 77298121) has the molecular formula C29H22F2N2O5 and a molecular weight of 516.50 g/mol. Its IUPAC name is 4-benzhydryl-2-[(2,4-difluorophenyl)methyl]-9-hydroxy-1,8-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxylic acid.

Molecular Properties

Compound Name4-benzhydryl-2-[(2,4-difluorophenyl)methyl]-9-hydroxy-1,8-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxylic acid
PubChem CID77298121
Molecular FormulaC29H22F2N2O5
Molecular Weight516.50 g/mol
Exact Mass516.15
IUPAC Name4-benzhydryl-2-[(2,4-difluorophenyl)methyl]-9-hydroxy-1,8-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxylic acid
SMILESO=C(O)c1cn2c(c(O)c1=O)C(=O)N(Cc1ccc(F)cc1F)CC2C(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H22F2N2O5/c30-20-12-11-19(22(31)13-20)14-32-16-23(24(17-7-3-1-4-8-17)18-9-5-2-6-10-18)33-15-21(29(37)38)26(34)27(35)25(33)28(32)36/h1-13,15,23-24,35H,14,16H2,(H,37,38)
InChIKeyHWAWNPJUPKUXHG-UHFFFAOYSA-N
XLogP4.56
TPSA99.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.50
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-benzhydryl-2-[(2,4-difluorophenyl)methyl]-9-hydroxy-1,8-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxylic acid?
The IUPAC name of 4-benzhydryl-2-[(2,4-difluorophenyl)methyl]-9-hydroxy-1,8-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxylic acid (CID 77298121) is 4-benzhydryl-2-[(2,4-difluorophenyl)methyl]-9-hydroxy-1,8-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxylic acid.
What is the SMILES notation for 4-benzhydryl-2-[(2,4-difluorophenyl)methyl]-9-hydroxy-1,8-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxylic acid?
The canonical SMILES for 4-benzhydryl-2-[(2,4-difluorophenyl)methyl]-9-hydroxy-1,8-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxylic acid is O=C(O)c1cn2c(c(O)c1=O)C(=O)N(Cc1ccc(F)cc1F)CC2C(c1ccccc1)c1ccccc1.
What is the InChIKey of 4-benzhydryl-2-[(2,4-difluorophenyl)methyl]-9-hydroxy-1,8-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxylic acid?
The InChIKey is HWAWNPJUPKUXHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22F2N2O5/c30-20-12-11-19(22(31)13-20)14-32-16-23(24(17-7-3-1-4-8-17)18-9-5-2-6-10-18)33-15-21(29(37)38)26(34)27(35)25(33)28(32)36/h1-13,15,23-24,35H,14,16H2,(H,37,38).
What are the key properties of 4-benzhydryl-2-[(2,4-difluorophenyl)methyl]-9-hydroxy-1,8-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxylic acid?
4-benzhydryl-2-[(2,4-difluorophenyl)methyl]-9-hydroxy-1,8-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxylic acid has a molecular weight of 516.50 g/mol, XLogP of 4.56, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzhydryl-2-[(2,4-difluorophenyl)methyl]-9-hydroxy-1,8-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxylic acid is sourced from PubChem (CID 77298121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).