2-[2-[(4-fluorophenyl)methyl]-1,8-dioxo-9-phenylmethoxy-3,4-dihydropyrido[1,2-a]pyrazin-4-yl]acetic acid

C24H21FN2O5 — CID 86613556

IUPAC2-[2-[(4-fluorophenyl)methyl]-1,8-dioxo-9-phenylmethoxy-3,4-dihydropyrido[1,2-a]pyrazin-4-yl]acetic acid
SMILESO=C(O)CC1CN(Cc2ccc(F)cc2)C(=O)c2c(OCc3ccccc3)c(=O)ccn21
InChIInChI=1S/C24H21FN2O5/c25-18-8-6-16(7-9-18)13-26-14-19(12-21(29)30)27-11-10-20(28)23(22(27)24(26)31)32-15-17-4-2-1-3-5-17/h1-11,19H,12-15H2,(H,29,30)
InChIKeyLITLWORJXILYCE-UHFFFAOYSA-N
MW436.44 g/mol
LogP3.24
Rot. Bonds7

About 2-[2-[(4-fluorophenyl)methyl]-1,8-dioxo-9-phenylmethoxy-3,4-dihydropyrido[1,2-a]pyrazin-4-yl]acetic acid

2-[2-[(4-fluorophenyl)methyl]-1,8-dioxo-9-phenylmethoxy-3,4-dihydropyrido[1,2-a]pyrazin-4-yl]acetic acid (PubChem CID 86613556) has the molecular formula C24H21FN2O5 and a molecular weight of 436.44 g/mol. Its IUPAC name is 2-[2-[(4-fluorophenyl)methyl]-1,8-dioxo-9-phenylmethoxy-3,4-dihydropyrido[1,2-a]pyrazin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[(4-fluorophenyl)methyl]-1,8-dioxo-9-phenylmethoxy-3,4-dihydropyrido[1,2-a]pyrazin-4-yl]acetic acid
PubChem CID86613556
Molecular FormulaC24H21FN2O5
Molecular Weight436.44 g/mol
Exact Mass436.14
IUPAC Name2-[2-[(4-fluorophenyl)methyl]-1,8-dioxo-9-phenylmethoxy-3,4-dihydropyrido[1,2-a]pyrazin-4-yl]acetic acid
SMILESO=C(O)CC1CN(Cc2ccc(F)cc2)C(=O)c2c(OCc3ccccc3)c(=O)ccn21
InChIInChI=1S/C24H21FN2O5/c25-18-8-6-16(7-9-18)13-26-14-19(12-21(29)30)27-11-10-20(28)23(22(27)24(26)31)32-15-17-4-2-1-3-5-17/h1-11,19H,12-15H2,(H,29,30)
InChIKeyLITLWORJXILYCE-UHFFFAOYSA-N
XLogP3.24
TPSA88.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.44
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-fluorophenyl)methyl]-1,8-dioxo-9-phenylmethoxy-3,4-dihydropyrido[1,2-a]pyrazin-4-yl]acetic acid?
The IUPAC name of 2-[2-[(4-fluorophenyl)methyl]-1,8-dioxo-9-phenylmethoxy-3,4-dihydropyrido[1,2-a]pyrazin-4-yl]acetic acid (CID 86613556) is 2-[2-[(4-fluorophenyl)methyl]-1,8-dioxo-9-phenylmethoxy-3,4-dihydropyrido[1,2-a]pyrazin-4-yl]acetic acid.
What is the SMILES notation for 2-[2-[(4-fluorophenyl)methyl]-1,8-dioxo-9-phenylmethoxy-3,4-dihydropyrido[1,2-a]pyrazin-4-yl]acetic acid?
The canonical SMILES for 2-[2-[(4-fluorophenyl)methyl]-1,8-dioxo-9-phenylmethoxy-3,4-dihydropyrido[1,2-a]pyrazin-4-yl]acetic acid is O=C(O)CC1CN(Cc2ccc(F)cc2)C(=O)c2c(OCc3ccccc3)c(=O)ccn21.
What is the InChIKey of 2-[2-[(4-fluorophenyl)methyl]-1,8-dioxo-9-phenylmethoxy-3,4-dihydropyrido[1,2-a]pyrazin-4-yl]acetic acid?
The InChIKey is LITLWORJXILYCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FN2O5/c25-18-8-6-16(7-9-18)13-26-14-19(12-21(29)30)27-11-10-20(28)23(22(27)24(26)31)32-15-17-4-2-1-3-5-17/h1-11,19H,12-15H2,(H,29,30).
What are the key properties of 2-[2-[(4-fluorophenyl)methyl]-1,8-dioxo-9-phenylmethoxy-3,4-dihydropyrido[1,2-a]pyrazin-4-yl]acetic acid?
2-[2-[(4-fluorophenyl)methyl]-1,8-dioxo-9-phenylmethoxy-3,4-dihydropyrido[1,2-a]pyrazin-4-yl]acetic acid has a molecular weight of 436.44 g/mol, XLogP of 3.24, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4-fluorophenyl)methyl]-1,8-dioxo-9-phenylmethoxy-3,4-dihydropyrido[1,2-a]pyrazin-4-yl]acetic acid is sourced from PubChem (CID 86613556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).