N-benzyl-2-[(4-fluorophenyl)methyl]-1,6,9-trioxo-4,7,8,9a-tetrahydro-3H-pyrido[1,2-a]pyrazine-7-carboxamide

C23H22FN3O4 — CID 90699414

IUPACN-benzyl-2-[(4-fluorophenyl)methyl]-1,6,9-trioxo-4,7,8,9a-tetrahydro-3H-pyrido[1,2-a]pyrazine-7-carboxamide
SMILESO=C(NCc1ccccc1)C1CC(=O)C2C(=O)N(Cc3ccc(F)cc3)CCN2C1=O
InChIInChI=1S/C23H22FN3O4/c24-17-8-6-16(7-9-17)14-26-10-11-27-20(23(26)31)19(28)12-18(22(27)30)21(29)25-13-15-4-2-1-3-5-15/h1-9,18,20H,10-14H2,(H,25,29)
InChIKeyDIIUDOAAWSQITH-UHFFFAOYSA-N
MW423.44 g/mol
LogP1.27
Rot. Bonds5

About N-benzyl-2-[(4-fluorophenyl)methyl]-1,6,9-trioxo-4,7,8,9a-tetrahydro-3H-pyrido[1,2-a]pyrazine-7-carboxamide

N-benzyl-2-[(4-fluorophenyl)methyl]-1,6,9-trioxo-4,7,8,9a-tetrahydro-3H-pyrido[1,2-a]pyrazine-7-carboxamide (PubChem CID 90699414) has the molecular formula C23H22FN3O4 and a molecular weight of 423.44 g/mol. Its IUPAC name is N-benzyl-2-[(4-fluorophenyl)methyl]-1,6,9-trioxo-4,7,8,9a-tetrahydro-3H-pyrido[1,2-a]pyrazine-7-carboxamide.

Molecular Properties

Compound NameN-benzyl-2-[(4-fluorophenyl)methyl]-1,6,9-trioxo-4,7,8,9a-tetrahydro-3H-pyrido[1,2-a]pyrazine-7-carboxamide
PubChem CID90699414
Molecular FormulaC23H22FN3O4
Molecular Weight423.44 g/mol
Exact Mass423.16
IUPAC NameN-benzyl-2-[(4-fluorophenyl)methyl]-1,6,9-trioxo-4,7,8,9a-tetrahydro-3H-pyrido[1,2-a]pyrazine-7-carboxamide
SMILESO=C(NCc1ccccc1)C1CC(=O)C2C(=O)N(Cc3ccc(F)cc3)CCN2C1=O
InChIInChI=1S/C23H22FN3O4/c24-17-8-6-16(7-9-17)14-26-10-11-27-20(23(26)31)19(28)12-18(22(27)30)21(29)25-13-15-4-2-1-3-5-15/h1-9,18,20H,10-14H2,(H,25,29)
InChIKeyDIIUDOAAWSQITH-UHFFFAOYSA-N
XLogP1.27
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.44
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

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(2S)-1-N-benzyl-2-N-[(4-fluorophenyl)methyl]pyrrolidine-1,2-dicarboxamide
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1-[2-(benzylamino)-2-oxoethyl]-N-[(4-fluorophenyl)methyl]piperidine-4-carboxamide
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(3R)-1-(2,4-dichlorophenyl)-N-[(4-fluorophenyl)methyl]-2-oxopyrrolidine-3-carboxamide
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1-[(5S,8aS)-7-[(4-fluorophenyl)methyl]-3,6-dioxo-5-phenyl-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3-benzyl-1-propylurea
CID 71132852

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[(4-fluorophenyl)methyl]-1,6,9-trioxo-4,7,8,9a-tetrahydro-3H-pyrido[1,2-a]pyrazine-7-carboxamide?
The IUPAC name of N-benzyl-2-[(4-fluorophenyl)methyl]-1,6,9-trioxo-4,7,8,9a-tetrahydro-3H-pyrido[1,2-a]pyrazine-7-carboxamide (CID 90699414) is N-benzyl-2-[(4-fluorophenyl)methyl]-1,6,9-trioxo-4,7,8,9a-tetrahydro-3H-pyrido[1,2-a]pyrazine-7-carboxamide.
What is the SMILES notation for N-benzyl-2-[(4-fluorophenyl)methyl]-1,6,9-trioxo-4,7,8,9a-tetrahydro-3H-pyrido[1,2-a]pyrazine-7-carboxamide?
The canonical SMILES for N-benzyl-2-[(4-fluorophenyl)methyl]-1,6,9-trioxo-4,7,8,9a-tetrahydro-3H-pyrido[1,2-a]pyrazine-7-carboxamide is O=C(NCc1ccccc1)C1CC(=O)C2C(=O)N(Cc3ccc(F)cc3)CCN2C1=O.
What is the InChIKey of N-benzyl-2-[(4-fluorophenyl)methyl]-1,6,9-trioxo-4,7,8,9a-tetrahydro-3H-pyrido[1,2-a]pyrazine-7-carboxamide?
The InChIKey is DIIUDOAAWSQITH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN3O4/c24-17-8-6-16(7-9-17)14-26-10-11-27-20(23(26)31)19(28)12-18(22(27)30)21(29)25-13-15-4-2-1-3-5-15/h1-9,18,20H,10-14H2,(H,25,29).
What are the key properties of N-benzyl-2-[(4-fluorophenyl)methyl]-1,6,9-trioxo-4,7,8,9a-tetrahydro-3H-pyrido[1,2-a]pyrazine-7-carboxamide?
N-benzyl-2-[(4-fluorophenyl)methyl]-1,6,9-trioxo-4,7,8,9a-tetrahydro-3H-pyrido[1,2-a]pyrazine-7-carboxamide has a molecular weight of 423.44 g/mol, XLogP of 1.27, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[(4-fluorophenyl)methyl]-1,6,9-trioxo-4,7,8,9a-tetrahydro-3H-pyrido[1,2-a]pyrazine-7-carboxamide is sourced from PubChem (CID 90699414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).