5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1-fluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]-2,3-dihydroisoindol-1-one

C27H27FN4O2 — CID 118059394

About 5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1-fluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]-2,3-dihydroisoindol-1-one

5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1-fluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]-2,3-dihydroisoindol-1-one (PubChem CID 118059394) has the molecular formula C27H27FN4O2 and a molecular weight of 458.54 g/mol. Its IUPAC name is 5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1-fluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]-2,3-dihydroisoindol-1-one.

Molecular Properties

• Compound Name: 5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1-fluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]-2,3-dihydroisoindol-1-one
• PubChem CID: 118059394
• Molecular Formula: C27H27FN4O2
• Molecular Weight: 458.54 g/mol
• Exact Mass: 458.21
• IUPAC Name: 5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1-fluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]-2,3-dihydroisoindol-1-one
• SMILES: Cc1noc(C)c1-c1cnc2c(-c3ccc4c(c3)CNC4=O)cn(CC3(F)CCCCC3)c2c1
• InChI: InChI=1S/C27H27FN4O2/c1-16-24(17(2)34-31-16)20-11-23-25(29-13-20)22(14-32(23)15-27(28)8-4-3-5-9-27)18-6-7-21-19(10-18)12-30-26(21)33/h6-7,10-11,13-14H,3-5,8-9,12,15H2,1-2H3,(H,30,33)
• InChIKey: RKSODWIBJALEKC-UHFFFAOYSA-N
• XLogP: 5.89
• TPSA: 72.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.54
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1-fluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]-2,3-dihydroisoindol-1-one?

The IUPAC name of 5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1-fluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]-2,3-dihydroisoindol-1-one (CID 118059394) is 5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1-fluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]-2,3-dihydroisoindol-1-one.

What is the SMILES notation for 5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1-fluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]-2,3-dihydroisoindol-1-one?

The canonical SMILES for 5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1-fluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]-2,3-dihydroisoindol-1-one is Cc1noc(C)c1-c1cnc2c(-c3ccc4c(c3)CNC4=O)cn(CC3(F)CCCCC3)c2c1.

What is the InChIKey of 5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1-fluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]-2,3-dihydroisoindol-1-one?

The InChIKey is RKSODWIBJALEKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN4O2/c1-16-24(17(2)34-31-16)20-11-23-25(29-13-20)22(14-32(23)15-27(28)8-4-3-5-9-27)18-6-7-21-19(10-18)12-30-26(21)33/h6-7,10-11,13-14H,3-5,8-9,12,15H2,1-2H3,(H,30,33).

What are the key properties of 5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1-fluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]-2,3-dihydroisoindol-1-one?

5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1-fluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]-2,3-dihydroisoindol-1-one has a molecular weight of 458.54 g/mol, XLogP of 5.89, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1-fluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]-2,3-dihydroisoindol-1-one is sourced from PubChem (CID 118059394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).