tert-butyl 5-[5-[3-[(2,4-dimethoxyphenyl)methyl]-2,4-dioxo-1,3-diazinan-1-yl]-1-methylimidazol-2-yl]-4-fluoro-1,3-dihydroisoindole-2-carboxylate

C30H34FN5O6 — CID 178141612

About tert-butyl 5-[5-[3-[(2,4-dimethoxyphenyl)methyl]-2,4-dioxo-1,3-diazinan-1-yl]-1-methylimidazol-2-yl]-4-fluoro-1,3-dihydroisoindole-2-carboxylate

tert-butyl 5-[5-[3-[(2,4-dimethoxyphenyl)methyl]-2,4-dioxo-1,3-diazinan-1-yl]-1-methylimidazol-2-yl]-4-fluoro-1,3-dihydroisoindole-2-carboxylate (PubChem CID 178141612) has the molecular formula C30H34FN5O6 and a molecular weight of 579.63 g/mol. Its IUPAC name is tert-butyl 5-[5-[3-[(2,4-dimethoxyphenyl)methyl]-2,4-dioxo-1,3-diazinan-1-yl]-1-methylimidazol-2-yl]-4-fluoro-1,3-dihydroisoindole-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 5-[5-[3-[(2,4-dimethoxyphenyl)methyl]-2,4-dioxo-1,3-diazinan-1-yl]-1-methylimidazol-2-yl]-4-fluoro-1,3-dihydroisoindole-2-carboxylate
• PubChem CID: 178141612
• Molecular Formula: C30H34FN5O6
• Molecular Weight: 579.63 g/mol
• Exact Mass: 579.25
• IUPAC Name: tert-butyl 5-[5-[3-[(2,4-dimethoxyphenyl)methyl]-2,4-dioxo-1,3-diazinan-1-yl]-1-methylimidazol-2-yl]-4-fluoro-1,3-dihydroisoindole-2-carboxylate
• SMILES: COc1ccc(CN2C(=O)CCN(c3cnc(-c4ccc5c(c4F)CN(C(=O)OC(C)(C)C)C5)n3C)C2=O)c(OC)c1
• InChI: InChI=1S/C30H34FN5O6/c1-30(2,3)42-29(39)34-15-18-8-10-21(26(31)22(18)17-34)27-32-14-24(33(27)4)35-12-11-25(37)36(28(35)38)16-19-7-9-20(40-5)13-23(19)41-6/h7-10,13-14H,11-12,15-17H2,1-6H3
• InChIKey: NINISCYTZGRKGH-UHFFFAOYSA-N
• XLogP: 4.85
• TPSA: 106.44 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.63
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[5-[3-[(2,4-dimethoxyphenyl)methyl]-2,4-dioxo-1,3-diazinan-1-yl]-1-methylimidazol-2-yl]-4-fluoro-1,3-dihydroisoindole-2-carboxylate?

The IUPAC name of tert-butyl 5-[5-[3-[(2,4-dimethoxyphenyl)methyl]-2,4-dioxo-1,3-diazinan-1-yl]-1-methylimidazol-2-yl]-4-fluoro-1,3-dihydroisoindole-2-carboxylate (CID 178141612) is tert-butyl 5-[5-[3-[(2,4-dimethoxyphenyl)methyl]-2,4-dioxo-1,3-diazinan-1-yl]-1-methylimidazol-2-yl]-4-fluoro-1,3-dihydroisoindole-2-carboxylate.

What is the SMILES notation for tert-butyl 5-[5-[3-[(2,4-dimethoxyphenyl)methyl]-2,4-dioxo-1,3-diazinan-1-yl]-1-methylimidazol-2-yl]-4-fluoro-1,3-dihydroisoindole-2-carboxylate?

The canonical SMILES for tert-butyl 5-[5-[3-[(2,4-dimethoxyphenyl)methyl]-2,4-dioxo-1,3-diazinan-1-yl]-1-methylimidazol-2-yl]-4-fluoro-1,3-dihydroisoindole-2-carboxylate is COc1ccc(CN2C(=O)CCN(c3cnc(-c4ccc5c(c4F)CN(C(=O)OC(C)(C)C)C5)n3C)C2=O)c(OC)c1.

What is the InChIKey of tert-butyl 5-[5-[3-[(2,4-dimethoxyphenyl)methyl]-2,4-dioxo-1,3-diazinan-1-yl]-1-methylimidazol-2-yl]-4-fluoro-1,3-dihydroisoindole-2-carboxylate?

The InChIKey is NINISCYTZGRKGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34FN5O6/c1-30(2,3)42-29(39)34-15-18-8-10-21(26(31)22(18)17-34)27-32-14-24(33(27)4)35-12-11-25(37)36(28(35)38)16-19-7-9-20(40-5)13-23(19)41-6/h7-10,13-14H,11-12,15-17H2,1-6H3.

What are the key properties of tert-butyl 5-[5-[3-[(2,4-dimethoxyphenyl)methyl]-2,4-dioxo-1,3-diazinan-1-yl]-1-methylimidazol-2-yl]-4-fluoro-1,3-dihydroisoindole-2-carboxylate?

tert-butyl 5-[5-[3-[(2,4-dimethoxyphenyl)methyl]-2,4-dioxo-1,3-diazinan-1-yl]-1-methylimidazol-2-yl]-4-fluoro-1,3-dihydroisoindole-2-carboxylate has a molecular weight of 579.63 g/mol, XLogP of 4.85, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 5-[5-[3-[(2,4-dimethoxyphenyl)methyl]-2,4-dioxo-1,3-diazinan-1-yl]-1-methylimidazol-2-yl]-4-fluoro-1,3-dihydroisoindole-2-carboxylate is sourced from PubChem (CID 178141612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).