7-[(4-fluorocyclohepta-1,3,6-trien-1-yl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-(3-propan-2-ylphenoxy)-8,9-dihydropurine-2,6-dione

C26H31FN4O4 — CID 129112360

About 7-[(4-fluorocyclohepta-1,3,6-trien-1-yl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-(3-propan-2-ylphenoxy)-8,9-dihydropurine-2,6-dione

7-[(4-fluorocyclohepta-1,3,6-trien-1-yl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-(3-propan-2-ylphenoxy)-8,9-dihydropurine-2,6-dione (PubChem CID 129112360) has the molecular formula C26H31FN4O4 and a molecular weight of 482.56 g/mol. Its IUPAC name is 7-[(4-fluorocyclohepta-1,3,6-trien-1-yl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-(3-propan-2-ylphenoxy)-8,9-dihydropurine-2,6-dione.

Molecular Properties

• Compound Name: 7-[(4-fluorocyclohepta-1,3,6-trien-1-yl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-(3-propan-2-ylphenoxy)-8,9-dihydropurine-2,6-dione
• PubChem CID: 129112360
• Molecular Formula: C26H31FN4O4
• Molecular Weight: 482.56 g/mol
• Exact Mass: 482.23
• IUPAC Name: 7-[(4-fluorocyclohepta-1,3,6-trien-1-yl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-(3-propan-2-ylphenoxy)-8,9-dihydropurine-2,6-dione
• SMILES: CC(C)c1cccc(OC2Nc3c(c(=O)n(CCCO)c(=O)n3C)N2CC2=CC=C(F)CC=C2)c1
• InChI: InChI=1S/C26H31FN4O4/c1-17(2)19-8-5-10-21(15-19)35-25-28-23-22(24(33)30(13-6-14-32)26(34)29(23)3)31(25)16-18-7-4-9-20(27)12-11-18/h4-5,7-8,10-12,15,17,25,28,32H,6,9,13-14,16H2,1-3H3
• InChIKey: CIEFAEZGULBJKL-UHFFFAOYSA-N
• XLogP: 3.39
• TPSA: 88.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	482.56
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 7-[(4-fluorocyclohepta-1,3,6-trien-1-yl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-(3-propan-2-ylphenoxy)-8,9-dihydropurine-2,6-dione?

The IUPAC name of 7-[(4-fluorocyclohepta-1,3,6-trien-1-yl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-(3-propan-2-ylphenoxy)-8,9-dihydropurine-2,6-dione (CID 129112360) is 7-[(4-fluorocyclohepta-1,3,6-trien-1-yl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-(3-propan-2-ylphenoxy)-8,9-dihydropurine-2,6-dione.

What is the SMILES notation for 7-[(4-fluorocyclohepta-1,3,6-trien-1-yl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-(3-propan-2-ylphenoxy)-8,9-dihydropurine-2,6-dione?

The canonical SMILES for 7-[(4-fluorocyclohepta-1,3,6-trien-1-yl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-(3-propan-2-ylphenoxy)-8,9-dihydropurine-2,6-dione is CC(C)c1cccc(OC2Nc3c(c(=O)n(CCCO)c(=O)n3C)N2CC2=CC=C(F)CC=C2)c1.

What is the InChIKey of 7-[(4-fluorocyclohepta-1,3,6-trien-1-yl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-(3-propan-2-ylphenoxy)-8,9-dihydropurine-2,6-dione?

The InChIKey is CIEFAEZGULBJKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31FN4O4/c1-17(2)19-8-5-10-21(15-19)35-25-28-23-22(24(33)30(13-6-14-32)26(34)29(23)3)31(25)16-18-7-4-9-20(27)12-11-18/h4-5,7-8,10-12,15,17,25,28,32H,6,9,13-14,16H2,1-3H3.

What are the key properties of 7-[(4-fluorocyclohepta-1,3,6-trien-1-yl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-(3-propan-2-ylphenoxy)-8,9-dihydropurine-2,6-dione?

7-[(4-fluorocyclohepta-1,3,6-trien-1-yl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-(3-propan-2-ylphenoxy)-8,9-dihydropurine-2,6-dione has a molecular weight of 482.56 g/mol, XLogP of 3.39, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(4-fluorocyclohepta-1,3,6-trien-1-yl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-(3-propan-2-ylphenoxy)-8,9-dihydropurine-2,6-dione is sourced from PubChem (CID 129112360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).