9-butoxy-N-[(2,4-difluorophenyl)methyl]-2-(2-methoxyethyl)-1,8-dioxospiro[3H-pyrido[1,2-a]pyrazine-4,3'-oxane]-7-carboxamide

C27H33F2N3O6 — CID 121402087

About 9-butoxy-N-[(2,4-difluorophenyl)methyl]-2-(2-methoxyethyl)-1,8-dioxospiro[3H-pyrido[1,2-a]pyrazine-4,3'-oxane]-7-carboxamide

9-butoxy-N-[(2,4-difluorophenyl)methyl]-2-(2-methoxyethyl)-1,8-dioxospiro[3H-pyrido[1,2-a]pyrazine-4,3'-oxane]-7-carboxamide (PubChem CID 121402087) has the molecular formula C27H33F2N3O6 and a molecular weight of 533.57 g/mol. Its IUPAC name is 9-butoxy-N-[(2,4-difluorophenyl)methyl]-2-(2-methoxyethyl)-1,8-dioxospiro[3H-pyrido[1,2-a]pyrazine-4,3'-oxane]-7-carboxamide.

Molecular Properties

• Compound Name: 9-butoxy-N-[(2,4-difluorophenyl)methyl]-2-(2-methoxyethyl)-1,8-dioxospiro[3H-pyrido[1,2-a]pyrazine-4,3'-oxane]-7-carboxamide
• PubChem CID: 121402087
• Molecular Formula: C27H33F2N3O6
• Molecular Weight: 533.57 g/mol
• Exact Mass: 533.23
• IUPAC Name: 9-butoxy-N-[(2,4-difluorophenyl)methyl]-2-(2-methoxyethyl)-1,8-dioxospiro[3H-pyrido[1,2-a]pyrazine-4,3'-oxane]-7-carboxamide
• SMILES: CCCCOc1c2n(cc(C(=O)NCc3ccc(F)cc3F)c1=O)C1(CCCOC1)CN(CCOC)C2=O
• InChI: InChI=1S/C27H33F2N3O6/c1-3-4-11-38-24-22-26(35)31(9-12-36-2)16-27(8-5-10-37-17-27)32(22)15-20(23(24)33)25(34)30-14-18-6-7-19(28)13-21(18)29/h6-7,13,15H,3-5,8-12,14,16-17H2,1-2H3,(H,30,34)
• InChIKey: NBUZNDUPARTEIC-UHFFFAOYSA-N
• XLogP: 2.84
• TPSA: 99.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.57
LogP ≤ 5	2.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-butoxy-N-[(2,4-difluorophenyl)methyl]-2-(2-methoxyethyl)-1,8-dioxospiro[3H-pyrido[1,2-a]pyrazine-4,3'-oxane]-7-carboxamide?

The IUPAC name of 9-butoxy-N-[(2,4-difluorophenyl)methyl]-2-(2-methoxyethyl)-1,8-dioxospiro[3H-pyrido[1,2-a]pyrazine-4,3'-oxane]-7-carboxamide (CID 121402087) is 9-butoxy-N-[(2,4-difluorophenyl)methyl]-2-(2-methoxyethyl)-1,8-dioxospiro[3H-pyrido[1,2-a]pyrazine-4,3'-oxane]-7-carboxamide.

What is the SMILES notation for 9-butoxy-N-[(2,4-difluorophenyl)methyl]-2-(2-methoxyethyl)-1,8-dioxospiro[3H-pyrido[1,2-a]pyrazine-4,3'-oxane]-7-carboxamide?

The canonical SMILES for 9-butoxy-N-[(2,4-difluorophenyl)methyl]-2-(2-methoxyethyl)-1,8-dioxospiro[3H-pyrido[1,2-a]pyrazine-4,3'-oxane]-7-carboxamide is CCCCOc1c2n(cc(C(=O)NCc3ccc(F)cc3F)c1=O)C1(CCCOC1)CN(CCOC)C2=O.

What is the InChIKey of 9-butoxy-N-[(2,4-difluorophenyl)methyl]-2-(2-methoxyethyl)-1,8-dioxospiro[3H-pyrido[1,2-a]pyrazine-4,3'-oxane]-7-carboxamide?

The InChIKey is NBUZNDUPARTEIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33F2N3O6/c1-3-4-11-38-24-22-26(35)31(9-12-36-2)16-27(8-5-10-37-17-27)32(22)15-20(23(24)33)25(34)30-14-18-6-7-19(28)13-21(18)29/h6-7,13,15H,3-5,8-12,14,16-17H2,1-2H3,(H,30,34).

What are the key properties of 9-butoxy-N-[(2,4-difluorophenyl)methyl]-2-(2-methoxyethyl)-1,8-dioxospiro[3H-pyrido[1,2-a]pyrazine-4,3'-oxane]-7-carboxamide?

9-butoxy-N-[(2,4-difluorophenyl)methyl]-2-(2-methoxyethyl)-1,8-dioxospiro[3H-pyrido[1,2-a]pyrazine-4,3'-oxane]-7-carboxamide has a molecular weight of 533.57 g/mol, XLogP of 2.84, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 9-butoxy-N-[(2,4-difluorophenyl)methyl]-2-(2-methoxyethyl)-1,8-dioxospiro[3H-pyrido[1,2-a]pyrazine-4,3'-oxane]-7-carboxamide is sourced from PubChem (CID 121402087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).