2-[1-[[4-[[4-(4-butan-2-yl-8-fluoro-2,3-dihydro-1,4-benzoxazin-6-yl)-5-fluoropyrimidin-2-yl]methyl]-2-fluorophenyl]methyl]piperidin-4-yl]propan-2-ol

C32H39F3N4O2 — CID 161495020

About 2-[1-[[4-[[4-(4-butan-2-yl-8-fluoro-2,3-dihydro-1,4-benzoxazin-6-yl)-5-fluoropyrimidin-2-yl]methyl]-2-fluorophenyl]methyl]piperidin-4-yl]propan-2-ol

2-[1-[[4-[[4-(4-butan-2-yl-8-fluoro-2,3-dihydro-1,4-benzoxazin-6-yl)-5-fluoropyrimidin-2-yl]methyl]-2-fluorophenyl]methyl]piperidin-4-yl]propan-2-ol (PubChem CID 161495020) has the molecular formula C32H39F3N4O2 and a molecular weight of 568.68 g/mol. Its IUPAC name is 2-[1-[[4-[[4-(4-butan-2-yl-8-fluoro-2,3-dihydro-1,4-benzoxazin-6-yl)-5-fluoropyrimidin-2-yl]methyl]-2-fluorophenyl]methyl]piperidin-4-yl]propan-2-ol.

Molecular Properties

• Compound Name: 2-[1-[[4-[[4-(4-butan-2-yl-8-fluoro-2,3-dihydro-1,4-benzoxazin-6-yl)-5-fluoropyrimidin-2-yl]methyl]-2-fluorophenyl]methyl]piperidin-4-yl]propan-2-ol
• PubChem CID: 161495020
• Molecular Formula: C32H39F3N4O2
• Molecular Weight: 568.68 g/mol
• Exact Mass: 568.30
• IUPAC Name: 2-[1-[[4-[[4-(4-butan-2-yl-8-fluoro-2,3-dihydro-1,4-benzoxazin-6-yl)-5-fluoropyrimidin-2-yl]methyl]-2-fluorophenyl]methyl]piperidin-4-yl]propan-2-ol
• SMILES: CCC(C)N1CCOc2c(F)cc(-c3nc(Cc4ccc(CN5CCC(C(C)(C)O)CC5)c(F)c4)ncc3F)cc21
• InChI: InChI=1S/C32H39F3N4O2/c1-5-20(2)39-12-13-41-31-26(34)16-23(17-28(31)39)30-27(35)18-36-29(37-30)15-21-6-7-22(25(33)14-21)19-38-10-8-24(9-11-38)32(3,4)40/h6-7,14,16-18,20,24,40H,5,8-13,15,19H2,1-4H3
• InChIKey: WGBUKWFSJVOHMK-UHFFFAOYSA-N
• XLogP: 6.13
• TPSA: 61.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.68
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[4-[[4-(4-butan-2-yl-8-fluoro-2,3-dihydro-1,4-benzoxazin-6-yl)-5-fluoropyrimidin-2-yl]methyl]-2-fluorophenyl]methyl]piperidin-4-yl]propan-2-ol?

The IUPAC name of 2-[1-[[4-[[4-(4-butan-2-yl-8-fluoro-2,3-dihydro-1,4-benzoxazin-6-yl)-5-fluoropyrimidin-2-yl]methyl]-2-fluorophenyl]methyl]piperidin-4-yl]propan-2-ol (CID 161495020) is 2-[1-[[4-[[4-(4-butan-2-yl-8-fluoro-2,3-dihydro-1,4-benzoxazin-6-yl)-5-fluoropyrimidin-2-yl]methyl]-2-fluorophenyl]methyl]piperidin-4-yl]propan-2-ol.

What is the SMILES notation for 2-[1-[[4-[[4-(4-butan-2-yl-8-fluoro-2,3-dihydro-1,4-benzoxazin-6-yl)-5-fluoropyrimidin-2-yl]methyl]-2-fluorophenyl]methyl]piperidin-4-yl]propan-2-ol?

The canonical SMILES for 2-[1-[[4-[[4-(4-butan-2-yl-8-fluoro-2,3-dihydro-1,4-benzoxazin-6-yl)-5-fluoropyrimidin-2-yl]methyl]-2-fluorophenyl]methyl]piperidin-4-yl]propan-2-ol is CCC(C)N1CCOc2c(F)cc(-c3nc(Cc4ccc(CN5CCC(C(C)(C)O)CC5)c(F)c4)ncc3F)cc21.

What is the InChIKey of 2-[1-[[4-[[4-(4-butan-2-yl-8-fluoro-2,3-dihydro-1,4-benzoxazin-6-yl)-5-fluoropyrimidin-2-yl]methyl]-2-fluorophenyl]methyl]piperidin-4-yl]propan-2-ol?

The InChIKey is WGBUKWFSJVOHMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39F3N4O2/c1-5-20(2)39-12-13-41-31-26(34)16-23(17-28(31)39)30-27(35)18-36-29(37-30)15-21-6-7-22(25(33)14-21)19-38-10-8-24(9-11-38)32(3,4)40/h6-7,14,16-18,20,24,40H,5,8-13,15,19H2,1-4H3.

What are the key properties of 2-[1-[[4-[[4-(4-butan-2-yl-8-fluoro-2,3-dihydro-1,4-benzoxazin-6-yl)-5-fluoropyrimidin-2-yl]methyl]-2-fluorophenyl]methyl]piperidin-4-yl]propan-2-ol?

2-[1-[[4-[[4-(4-butan-2-yl-8-fluoro-2,3-dihydro-1,4-benzoxazin-6-yl)-5-fluoropyrimidin-2-yl]methyl]-2-fluorophenyl]methyl]piperidin-4-yl]propan-2-ol has a molecular weight of 568.68 g/mol, XLogP of 6.13, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[[4-[[4-(4-butan-2-yl-8-fluoro-2,3-dihydro-1,4-benzoxazin-6-yl)-5-fluoropyrimidin-2-yl]methyl]-2-fluorophenyl]methyl]piperidin-4-yl]propan-2-ol is sourced from PubChem (CID 161495020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).