N-[(2,4-difluorophenyl)methyl]-3'-hydroxy-1,8-dioxo-9-phenylmethoxy-2-propan-2-ylspiro[3H-pyrido[1,2-a]pyrazine-4,1'-cyclobutane]-7-carboxamide

C29H29F2N3O5 — CID 126581351

About N-[(2,4-difluorophenyl)methyl]-3'-hydroxy-1,8-dioxo-9-phenylmethoxy-2-propan-2-ylspiro[3H-pyrido[1,2-a]pyrazine-4,1'-cyclobutane]-7-carboxamide

N-[(2,4-difluorophenyl)methyl]-3'-hydroxy-1,8-dioxo-9-phenylmethoxy-2-propan-2-ylspiro[3H-pyrido[1,2-a]pyrazine-4,1'-cyclobutane]-7-carboxamide (PubChem CID 126581351) has the molecular formula C29H29F2N3O5 and a molecular weight of 537.56 g/mol. Its IUPAC name is N-[(2,4-difluorophenyl)methyl]-3'-hydroxy-1,8-dioxo-9-phenylmethoxy-2-propan-2-ylspiro[3H-pyrido[1,2-a]pyrazine-4,1'-cyclobutane]-7-carboxamide.

Molecular Properties

• Compound Name: N-[(2,4-difluorophenyl)methyl]-3'-hydroxy-1,8-dioxo-9-phenylmethoxy-2-propan-2-ylspiro[3H-pyrido[1,2-a]pyrazine-4,1'-cyclobutane]-7-carboxamide
• PubChem CID: 126581351
• Molecular Formula: C29H29F2N3O5
• Molecular Weight: 537.56 g/mol
• Exact Mass: 537.21
• IUPAC Name: N-[(2,4-difluorophenyl)methyl]-3'-hydroxy-1,8-dioxo-9-phenylmethoxy-2-propan-2-ylspiro[3H-pyrido[1,2-a]pyrazine-4,1'-cyclobutane]-7-carboxamide
• SMILES: CC(C)N1CC2(CC(O)C2)n2cc(C(=O)NCc3ccc(F)cc3F)c(=O)c(OCc3ccccc3)c2C1=O
• InChI: InChI=1S/C29H29F2N3O5/c1-17(2)33-16-29(11-21(35)12-29)34-14-22(27(37)32-13-19-8-9-20(30)10-23(19)31)25(36)26(24(34)28(33)38)39-15-18-6-4-3-5-7-18/h3-10,14,17,21,35H,11-13,15-16H2,1-2H3,(H,32,37)
• InChIKey: JIDATSDBEOCNNF-UHFFFAOYSA-N
• XLogP: 3.35
• TPSA: 100.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.56
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(2,4-difluorophenyl)methyl]-3'-hydroxy-1,8-dioxo-9-phenylmethoxy-2-propan-2-ylspiro[3H-pyrido[1,2-a]pyrazine-4,1'-cyclobutane]-7-carboxamide?

The IUPAC name of N-[(2,4-difluorophenyl)methyl]-3'-hydroxy-1,8-dioxo-9-phenylmethoxy-2-propan-2-ylspiro[3H-pyrido[1,2-a]pyrazine-4,1'-cyclobutane]-7-carboxamide (CID 126581351) is N-[(2,4-difluorophenyl)methyl]-3'-hydroxy-1,8-dioxo-9-phenylmethoxy-2-propan-2-ylspiro[3H-pyrido[1,2-a]pyrazine-4,1'-cyclobutane]-7-carboxamide.

What is the SMILES notation for N-[(2,4-difluorophenyl)methyl]-3'-hydroxy-1,8-dioxo-9-phenylmethoxy-2-propan-2-ylspiro[3H-pyrido[1,2-a]pyrazine-4,1'-cyclobutane]-7-carboxamide?

The canonical SMILES for N-[(2,4-difluorophenyl)methyl]-3'-hydroxy-1,8-dioxo-9-phenylmethoxy-2-propan-2-ylspiro[3H-pyrido[1,2-a]pyrazine-4,1'-cyclobutane]-7-carboxamide is CC(C)N1CC2(CC(O)C2)n2cc(C(=O)NCc3ccc(F)cc3F)c(=O)c(OCc3ccccc3)c2C1=O.

What is the InChIKey of N-[(2,4-difluorophenyl)methyl]-3'-hydroxy-1,8-dioxo-9-phenylmethoxy-2-propan-2-ylspiro[3H-pyrido[1,2-a]pyrazine-4,1'-cyclobutane]-7-carboxamide?

The InChIKey is JIDATSDBEOCNNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F2N3O5/c1-17(2)33-16-29(11-21(35)12-29)34-14-22(27(37)32-13-19-8-9-20(30)10-23(19)31)25(36)26(24(34)28(33)38)39-15-18-6-4-3-5-7-18/h3-10,14,17,21,35H,11-13,15-16H2,1-2H3,(H,32,37).

What are the key properties of N-[(2,4-difluorophenyl)methyl]-3'-hydroxy-1,8-dioxo-9-phenylmethoxy-2-propan-2-ylspiro[3H-pyrido[1,2-a]pyrazine-4,1'-cyclobutane]-7-carboxamide?

N-[(2,4-difluorophenyl)methyl]-3'-hydroxy-1,8-dioxo-9-phenylmethoxy-2-propan-2-ylspiro[3H-pyrido[1,2-a]pyrazine-4,1'-cyclobutane]-7-carboxamide has a molecular weight of 537.56 g/mol, XLogP of 3.35, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2,4-difluorophenyl)methyl]-3'-hydroxy-1,8-dioxo-9-phenylmethoxy-2-propan-2-ylspiro[3H-pyrido[1,2-a]pyrazine-4,1'-cyclobutane]-7-carboxamide is sourced from PubChem (CID 126581351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).