N-[(3-chloro-2,4-difluorophenyl)methyl]-2-methyl-1,8-dioxo-9-phenylmethoxyspiro[4H-pyrido[1,2-a]pyrazine-3,3'-oxolane]-7-carboxamide

C27H24ClF2N3O5 — CID 122660356

About N-[(3-chloro-2,4-difluorophenyl)methyl]-2-methyl-1,8-dioxo-9-phenylmethoxyspiro[4H-pyrido[1,2-a]pyrazine-3,3'-oxolane]-7-carboxamide

N-[(3-chloro-2,4-difluorophenyl)methyl]-2-methyl-1,8-dioxo-9-phenylmethoxyspiro[4H-pyrido[1,2-a]pyrazine-3,3'-oxolane]-7-carboxamide (PubChem CID 122660356) has the molecular formula C27H24ClF2N3O5 and a molecular weight of 543.95 g/mol. Its IUPAC name is N-[(3-chloro-2,4-difluorophenyl)methyl]-2-methyl-1,8-dioxo-9-phenylmethoxyspiro[4H-pyrido[1,2-a]pyrazine-3,3'-oxolane]-7-carboxamide.

Molecular Properties

• Compound Name: N-[(3-chloro-2,4-difluorophenyl)methyl]-2-methyl-1,8-dioxo-9-phenylmethoxyspiro[4H-pyrido[1,2-a]pyrazine-3,3'-oxolane]-7-carboxamide
• PubChem CID: 122660356
• Molecular Formula: C27H24ClF2N3O5
• Molecular Weight: 543.95 g/mol
• Exact Mass: 543.14
• IUPAC Name: N-[(3-chloro-2,4-difluorophenyl)methyl]-2-methyl-1,8-dioxo-9-phenylmethoxyspiro[4H-pyrido[1,2-a]pyrazine-3,3'-oxolane]-7-carboxamide
• SMILES: CN1C(=O)c2c(OCc3ccccc3)c(=O)c(C(=O)NCc3ccc(F)c(Cl)c3F)cn2CC12CCOC2
• InChI: InChI=1S/C27H24ClF2N3O5/c1-32-26(36)22-24(38-13-16-5-3-2-4-6-16)23(34)18(12-33(22)14-27(32)9-10-37-15-27)25(35)31-11-17-7-8-19(29)20(28)21(17)30/h2-8,12H,9-11,13-15H2,1H3,(H,31,35)
• InChIKey: CLIPGZNUYRVDOB-UHFFFAOYSA-N
• XLogP: 3.53
• TPSA: 89.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.95
LogP ≤ 5	3.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-2,4-difluorophenyl)methyl]-2-methyl-1,8-dioxo-9-phenylmethoxyspiro[4H-pyrido[1,2-a]pyrazine-3,3'-oxolane]-7-carboxamide?

The IUPAC name of N-[(3-chloro-2,4-difluorophenyl)methyl]-2-methyl-1,8-dioxo-9-phenylmethoxyspiro[4H-pyrido[1,2-a]pyrazine-3,3'-oxolane]-7-carboxamide (CID 122660356) is N-[(3-chloro-2,4-difluorophenyl)methyl]-2-methyl-1,8-dioxo-9-phenylmethoxyspiro[4H-pyrido[1,2-a]pyrazine-3,3'-oxolane]-7-carboxamide.

What is the SMILES notation for N-[(3-chloro-2,4-difluorophenyl)methyl]-2-methyl-1,8-dioxo-9-phenylmethoxyspiro[4H-pyrido[1,2-a]pyrazine-3,3'-oxolane]-7-carboxamide?

The canonical SMILES for N-[(3-chloro-2,4-difluorophenyl)methyl]-2-methyl-1,8-dioxo-9-phenylmethoxyspiro[4H-pyrido[1,2-a]pyrazine-3,3'-oxolane]-7-carboxamide is CN1C(=O)c2c(OCc3ccccc3)c(=O)c(C(=O)NCc3ccc(F)c(Cl)c3F)cn2CC12CCOC2.

What is the InChIKey of N-[(3-chloro-2,4-difluorophenyl)methyl]-2-methyl-1,8-dioxo-9-phenylmethoxyspiro[4H-pyrido[1,2-a]pyrazine-3,3'-oxolane]-7-carboxamide?

The InChIKey is CLIPGZNUYRVDOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClF2N3O5/c1-32-26(36)22-24(38-13-16-5-3-2-4-6-16)23(34)18(12-33(22)14-27(32)9-10-37-15-27)25(35)31-11-17-7-8-19(29)20(28)21(17)30/h2-8,12H,9-11,13-15H2,1H3,(H,31,35).

What are the key properties of N-[(3-chloro-2,4-difluorophenyl)methyl]-2-methyl-1,8-dioxo-9-phenylmethoxyspiro[4H-pyrido[1,2-a]pyrazine-3,3'-oxolane]-7-carboxamide?

N-[(3-chloro-2,4-difluorophenyl)methyl]-2-methyl-1,8-dioxo-9-phenylmethoxyspiro[4H-pyrido[1,2-a]pyrazine-3,3'-oxolane]-7-carboxamide has a molecular weight of 543.95 g/mol, XLogP of 3.53, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3-chloro-2,4-difluorophenyl)methyl]-2-methyl-1,8-dioxo-9-phenylmethoxyspiro[4H-pyrido[1,2-a]pyrazine-3,3'-oxolane]-7-carboxamide is sourced from PubChem (CID 122660356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).