2-N-[[4-fluoro-2-(5-methyl-1,2,4-triazol-1-yl)phenyl]methyl]-3-hydroxy-1-N',1-N'-dimethyl-4-oxospiro[7,9-dihydro-6H-pyrimido[1,2-d][1,4]oxazepine-10,4'-piperidine]-1',2-dicarboxamide

C26H31FN8O5 — CID 54681939

About 2-N-[[4-fluoro-2-(5-methyl-1,2,4-triazol-1-yl)phenyl]methyl]-3-hydroxy-1-N',1-N'-dimethyl-4-oxospiro[7,9-dihydro-6H-pyrimido[1,2-d][1,4]oxazepine-10,4'-piperidine]-1',2-dicarboxamide

2-N-[[4-fluoro-2-(5-methyl-1,2,4-triazol-1-yl)phenyl]methyl]-3-hydroxy-1-N',1-N'-dimethyl-4-oxospiro[7,9-dihydro-6H-pyrimido[1,2-d][1,4]oxazepine-10,4'-piperidine]-1',2-dicarboxamide (PubChem CID 54681939) has the molecular formula C26H31FN8O5 and a molecular weight of 554.58 g/mol. Its IUPAC name is 2-N-[[4-fluoro-2-(5-methyl-1,2,4-triazol-1-yl)phenyl]methyl]-3-hydroxy-1-N',1-N'-dimethyl-4-oxospiro[7,9-dihydro-6H-pyrimido[1,2-d][1,4]oxazepine-10,4'-piperidine]-1',2-dicarboxamide.

Molecular Properties

• Compound Name: 2-N-[[4-fluoro-2-(5-methyl-1,2,4-triazol-1-yl)phenyl]methyl]-3-hydroxy-1-N',1-N'-dimethyl-4-oxospiro[7,9-dihydro-6H-pyrimido[1,2-d][1,4]oxazepine-10,4'-piperidine]-1',2-dicarboxamide
• PubChem CID: 54681939
• Molecular Formula: C26H31FN8O5
• Molecular Weight: 554.58 g/mol
• Exact Mass: 554.24
• IUPAC Name: 2-N-[[4-fluoro-2-(5-methyl-1,2,4-triazol-1-yl)phenyl]methyl]-3-hydroxy-1-N',1-N'-dimethyl-4-oxospiro[7,9-dihydro-6H-pyrimido[1,2-d][1,4]oxazepine-10,4'-piperidine]-1',2-dicarboxamide
• SMILES: Cc1ncnn1-c1cc(F)ccc1CNC(=O)c1nc2n(c(=O)c1O)CCOCC21CCN(C(=O)N(C)C)CC1
• InChI: InChI=1S/C26H31FN8O5/c1-16-29-15-30-35(16)19-12-18(27)5-4-17(19)13-28-22(37)20-21(36)23(38)34-10-11-40-14-26(24(34)31-20)6-8-33(9-7-26)25(39)32(2)3/h4-5,12,15,36H,6-11,13-14H2,1-3H3,(H,28,37)
• InChIKey: VDMOEELDJJJZKY-UHFFFAOYSA-N
• XLogP: 0.95
• TPSA: 147.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.58
LogP ≤ 5	0.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-N-[[4-fluoro-2-(5-methyl-1,2,4-triazol-1-yl)phenyl]methyl]-3-hydroxy-1-N',1-N'-dimethyl-4-oxospiro[7,9-dihydro-6H-pyrimido[1,2-d][1,4]oxazepine-10,4'-piperidine]-1',2-dicarboxamide?

The IUPAC name of 2-N-[[4-fluoro-2-(5-methyl-1,2,4-triazol-1-yl)phenyl]methyl]-3-hydroxy-1-N',1-N'-dimethyl-4-oxospiro[7,9-dihydro-6H-pyrimido[1,2-d][1,4]oxazepine-10,4'-piperidine]-1',2-dicarboxamide (CID 54681939) is 2-N-[[4-fluoro-2-(5-methyl-1,2,4-triazol-1-yl)phenyl]methyl]-3-hydroxy-1-N',1-N'-dimethyl-4-oxospiro[7,9-dihydro-6H-pyrimido[1,2-d][1,4]oxazepine-10,4'-piperidine]-1',2-dicarboxamide.

What is the SMILES notation for 2-N-[[4-fluoro-2-(5-methyl-1,2,4-triazol-1-yl)phenyl]methyl]-3-hydroxy-1-N',1-N'-dimethyl-4-oxospiro[7,9-dihydro-6H-pyrimido[1,2-d][1,4]oxazepine-10,4'-piperidine]-1',2-dicarboxamide?

The canonical SMILES for 2-N-[[4-fluoro-2-(5-methyl-1,2,4-triazol-1-yl)phenyl]methyl]-3-hydroxy-1-N',1-N'-dimethyl-4-oxospiro[7,9-dihydro-6H-pyrimido[1,2-d][1,4]oxazepine-10,4'-piperidine]-1',2-dicarboxamide is Cc1ncnn1-c1cc(F)ccc1CNC(=O)c1nc2n(c(=O)c1O)CCOCC21CCN(C(=O)N(C)C)CC1.

What is the InChIKey of 2-N-[[4-fluoro-2-(5-methyl-1,2,4-triazol-1-yl)phenyl]methyl]-3-hydroxy-1-N',1-N'-dimethyl-4-oxospiro[7,9-dihydro-6H-pyrimido[1,2-d][1,4]oxazepine-10,4'-piperidine]-1',2-dicarboxamide?

The InChIKey is VDMOEELDJJJZKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31FN8O5/c1-16-29-15-30-35(16)19-12-18(27)5-4-17(19)13-28-22(37)20-21(36)23(38)34-10-11-40-14-26(24(34)31-20)6-8-33(9-7-26)25(39)32(2)3/h4-5,12,15,36H,6-11,13-14H2,1-3H3,(H,28,37).

What are the key properties of 2-N-[[4-fluoro-2-(5-methyl-1,2,4-triazol-1-yl)phenyl]methyl]-3-hydroxy-1-N',1-N'-dimethyl-4-oxospiro[7,9-dihydro-6H-pyrimido[1,2-d][1,4]oxazepine-10,4'-piperidine]-1',2-dicarboxamide?

2-N-[[4-fluoro-2-(5-methyl-1,2,4-triazol-1-yl)phenyl]methyl]-3-hydroxy-1-N',1-N'-dimethyl-4-oxospiro[7,9-dihydro-6H-pyrimido[1,2-d][1,4]oxazepine-10,4'-piperidine]-1',2-dicarboxamide has a molecular weight of 554.58 g/mol, XLogP of 0.95, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-[[4-fluoro-2-(5-methyl-1,2,4-triazol-1-yl)phenyl]methyl]-3-hydroxy-1-N',1-N'-dimethyl-4-oxospiro[7,9-dihydro-6H-pyrimido[1,2-d][1,4]oxazepine-10,4'-piperidine]-1',2-dicarboxamide is sourced from PubChem (CID 54681939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).