9-butoxy-N-[(4-fluorophenyl)methyl]-3-hydroxy-2-(2-methoxyethyl)-1,8-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxamide

C23H28FN3O6 — CID 70824094

IUPAC9-butoxy-N-[(4-fluorophenyl)methyl]-3-hydroxy-2-(2-methoxyethyl)-1,8-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxamide
SMILESCCCCOc1c2n(cc(C(=O)NCc3ccc(F)cc3)c1=O)CC(O)N(CCOC)C2=O
InChIInChI=1S/C23H28FN3O6/c1-3-4-10-33-21-19-23(31)27(9-11-32-2)18(28)14-26(19)13-17(20(21)29)22(30)25-12-15-5-7-16(24)8-6-15/h5-8,13,18,28H,3-4,9-12,14H2,1-2H3,(H,25,30)
InChIKeyVVJGPIIGPKOSOU-UHFFFAOYSA-N
MW461.49 g/mol
LogP1.52
Rot. Bonds10

About 9-butoxy-N-[(4-fluorophenyl)methyl]-3-hydroxy-2-(2-methoxyethyl)-1,8-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxamide

9-butoxy-N-[(4-fluorophenyl)methyl]-3-hydroxy-2-(2-methoxyethyl)-1,8-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxamide (PubChem CID 70824094) has the molecular formula C23H28FN3O6 and a molecular weight of 461.49 g/mol. Its IUPAC name is 9-butoxy-N-[(4-fluorophenyl)methyl]-3-hydroxy-2-(2-methoxyethyl)-1,8-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxamide.

Molecular Properties

Compound Name9-butoxy-N-[(4-fluorophenyl)methyl]-3-hydroxy-2-(2-methoxyethyl)-1,8-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxamide
PubChem CID70824094
Molecular FormulaC23H28FN3O6
Molecular Weight461.49 g/mol
Exact Mass461.20
IUPAC Name9-butoxy-N-[(4-fluorophenyl)methyl]-3-hydroxy-2-(2-methoxyethyl)-1,8-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxamide
SMILESCCCCOc1c2n(cc(C(=O)NCc3ccc(F)cc3)c1=O)CC(O)N(CCOC)C2=O
InChIInChI=1S/C23H28FN3O6/c1-3-4-10-33-21-19-23(31)27(9-11-32-2)18(28)14-26(19)13-17(20(21)29)22(30)25-12-15-5-7-16(24)8-6-15/h5-8,13,18,28H,3-4,9-12,14H2,1-2H3,(H,25,30)
InChIKeyVVJGPIIGPKOSOU-UHFFFAOYSA-N
XLogP1.52
TPSA110.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.49
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-butoxy-N-[(4-fluorophenyl)methyl]-3-hydroxy-2-(2-methoxyethyl)-1,8-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxamide?
The IUPAC name of 9-butoxy-N-[(4-fluorophenyl)methyl]-3-hydroxy-2-(2-methoxyethyl)-1,8-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxamide (CID 70824094) is 9-butoxy-N-[(4-fluorophenyl)methyl]-3-hydroxy-2-(2-methoxyethyl)-1,8-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxamide.
What is the SMILES notation for 9-butoxy-N-[(4-fluorophenyl)methyl]-3-hydroxy-2-(2-methoxyethyl)-1,8-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxamide?
The canonical SMILES for 9-butoxy-N-[(4-fluorophenyl)methyl]-3-hydroxy-2-(2-methoxyethyl)-1,8-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxamide is CCCCOc1c2n(cc(C(=O)NCc3ccc(F)cc3)c1=O)CC(O)N(CCOC)C2=O.
What is the InChIKey of 9-butoxy-N-[(4-fluorophenyl)methyl]-3-hydroxy-2-(2-methoxyethyl)-1,8-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxamide?
The InChIKey is VVJGPIIGPKOSOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FN3O6/c1-3-4-10-33-21-19-23(31)27(9-11-32-2)18(28)14-26(19)13-17(20(21)29)22(30)25-12-15-5-7-16(24)8-6-15/h5-8,13,18,28H,3-4,9-12,14H2,1-2H3,(H,25,30).
What are the key properties of 9-butoxy-N-[(4-fluorophenyl)methyl]-3-hydroxy-2-(2-methoxyethyl)-1,8-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxamide?
9-butoxy-N-[(4-fluorophenyl)methyl]-3-hydroxy-2-(2-methoxyethyl)-1,8-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxamide has a molecular weight of 461.49 g/mol, XLogP of 1.52, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-butoxy-N-[(4-fluorophenyl)methyl]-3-hydroxy-2-(2-methoxyethyl)-1,8-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxamide is sourced from PubChem (CID 70824094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).