9-butoxy-N-[(3-chloro-2-fluorophenyl)methyl]-3'-(hydroxymethyl)-2-methyl-1,8-dioxospiro[3H-pyrido[1,2-a]pyrazine-4,1'-cyclobutane]-7-carboxamide

C25H29ClFN3O5 — CID 90323037

About 9-butoxy-N-[(3-chloro-2-fluorophenyl)methyl]-3'-(hydroxymethyl)-2-methyl-1,8-dioxospiro[3H-pyrido[1,2-a]pyrazine-4,1'-cyclobutane]-7-carboxamide

9-butoxy-N-[(3-chloro-2-fluorophenyl)methyl]-3'-(hydroxymethyl)-2-methyl-1,8-dioxospiro[3H-pyrido[1,2-a]pyrazine-4,1'-cyclobutane]-7-carboxamide (PubChem CID 90323037) has the molecular formula C25H29ClFN3O5 and a molecular weight of 505.97 g/mol. Its IUPAC name is 9-butoxy-N-[(3-chloro-2-fluorophenyl)methyl]-3'-(hydroxymethyl)-2-methyl-1,8-dioxospiro[3H-pyrido[1,2-a]pyrazine-4,1'-cyclobutane]-7-carboxamide.

Molecular Properties

• Compound Name: 9-butoxy-N-[(3-chloro-2-fluorophenyl)methyl]-3'-(hydroxymethyl)-2-methyl-1,8-dioxospiro[3H-pyrido[1,2-a]pyrazine-4,1'-cyclobutane]-7-carboxamide
• PubChem CID: 90323037
• Molecular Formula: C25H29ClFN3O5
• Molecular Weight: 505.97 g/mol
• Exact Mass: 505.18
• IUPAC Name: 9-butoxy-N-[(3-chloro-2-fluorophenyl)methyl]-3'-(hydroxymethyl)-2-methyl-1,8-dioxospiro[3H-pyrido[1,2-a]pyrazine-4,1'-cyclobutane]-7-carboxamide
• SMILES: CCCCOc1c2n(cc(C(=O)NCc3cccc(Cl)c3F)c1=O)C1(CC(CO)C1)CN(C)C2=O
• InChI: InChI=1S/C25H29ClFN3O5/c1-3-4-8-35-22-20-24(34)29(2)14-25(9-15(10-25)13-31)30(20)12-17(21(22)32)23(33)28-11-16-6-5-7-18(26)19(16)27/h5-7,12,15,31H,3-4,8-11,13-14H2,1-2H3,(H,28,33)
• InChIKey: MWWMSIBQMZKDEY-UHFFFAOYSA-N
• XLogP: 2.93
• TPSA: 100.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.97
LogP ≤ 5	2.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-[(3-chloro-2-fluorophenyl)methyl]-3'-(hydroxymethyl)-2-methyl-1,8-dioxospiro[3H-pyrido[1,2-a]pyrazine-4,1'-cyclobutane]-7-carboxamide?

The IUPAC name of 9-butoxy-N-[(3-chloro-2-fluorophenyl)methyl]-3'-(hydroxymethyl)-2-methyl-1,8-dioxospiro[3H-pyrido[1,2-a]pyrazine-4,1'-cyclobutane]-7-carboxamide (CID 90323037) is 9-butoxy-N-[(3-chloro-2-fluorophenyl)methyl]-3'-(hydroxymethyl)-2-methyl-1,8-dioxospiro[3H-pyrido[1,2-a]pyrazine-4,1'-cyclobutane]-7-carboxamide.

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

The canonical SMILES for 9-butoxy-N-[(3-chloro-2-fluorophenyl)methyl]-3'-(hydroxymethyl)-2-methyl-1,8-dioxospiro[3H-pyrido[1,2-a]pyrazine-4,1'-cyclobutane]-7-carboxamide is CCCCOc1c2n(cc(C(=O)NCc3cccc(Cl)c3F)c1=O)C1(CC(CO)C1)CN(C)C2=O.

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

The InChIKey is MWWMSIBQMZKDEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClFN3O5/c1-3-4-8-35-22-20-24(34)29(2)14-25(9-15(10-25)13-31)30(20)12-17(21(22)32)23(33)28-11-16-6-5-7-18(26)19(16)27/h5-7,12,15,31H,3-4,8-11,13-14H2,1-2H3,(H,28,33).

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

9-butoxy-N-[(3-chloro-2-fluorophenyl)methyl]-3'-(hydroxymethyl)-2-methyl-1,8-dioxospiro[3H-pyrido[1,2-a]pyrazine-4,1'-cyclobutane]-7-carboxamide has a molecular weight of 505.97 g/mol, XLogP of 2.93, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 9-butoxy-N-[(3-chloro-2-fluorophenyl)methyl]-3'-(hydroxymethyl)-2-methyl-1,8-dioxospiro[3H-pyrido[1,2-a]pyrazine-4,1'-cyclobutane]-7-carboxamide is sourced from PubChem (CID 90323037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).