8-fluoro-6-[5-fluoro-2-[[3-(1-methylpiperidin-4-yl)-1-benzofuran-5-yl]methyl]pyrimidin-4-yl]-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine

C30H32F2N4O2 — CID 167613256

About 8-fluoro-6-[5-fluoro-2-[[3-(1-methylpiperidin-4-yl)-1-benzofuran-5-yl]methyl]pyrimidin-4-yl]-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine

8-fluoro-6-[5-fluoro-2-[[3-(1-methylpiperidin-4-yl)-1-benzofuran-5-yl]methyl]pyrimidin-4-yl]-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine (PubChem CID 167613256) has the molecular formula C30H32F2N4O2 and a molecular weight of 518.61 g/mol. Its IUPAC name is 8-fluoro-6-[5-fluoro-2-[[3-(1-methylpiperidin-4-yl)-1-benzofuran-5-yl]methyl]pyrimidin-4-yl]-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine.

Molecular Properties

• Compound Name: 8-fluoro-6-[5-fluoro-2-[[3-(1-methylpiperidin-4-yl)-1-benzofuran-5-yl]methyl]pyrimidin-4-yl]-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine
• PubChem CID: 167613256
• Molecular Formula: C30H32F2N4O2
• Molecular Weight: 518.61 g/mol
• Exact Mass: 518.25
• IUPAC Name: 8-fluoro-6-[5-fluoro-2-[[3-(1-methylpiperidin-4-yl)-1-benzofuran-5-yl]methyl]pyrimidin-4-yl]-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine
• SMILES: CC(C)N1CCOc2c(F)cc(-c3nc(Cc4ccc5occ(C6CCN(C)CC6)c5c4)ncc3F)cc21
• InChI: InChI=1S/C30H32F2N4O2/c1-18(2)36-10-11-37-30-24(31)14-21(15-26(30)36)29-25(32)16-33-28(34-29)13-19-4-5-27-22(12-19)23(17-38-27)20-6-8-35(3)9-7-20/h4-5,12,14-18,20H,6-11,13H2,1-3H3
• InChIKey: LJCXDIYVKFZLAU-UHFFFAOYSA-N
• XLogP: 6.18
• TPSA: 54.63 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.61
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 8-fluoro-6-[5-fluoro-2-[[3-(1-methylpiperidin-4-yl)-1-benzofuran-5-yl]methyl]pyrimidin-4-yl]-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine?

The IUPAC name of 8-fluoro-6-[5-fluoro-2-[[3-(1-methylpiperidin-4-yl)-1-benzofuran-5-yl]methyl]pyrimidin-4-yl]-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine (CID 167613256) is 8-fluoro-6-[5-fluoro-2-[[3-(1-methylpiperidin-4-yl)-1-benzofuran-5-yl]methyl]pyrimidin-4-yl]-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine.

What is the SMILES notation for 8-fluoro-6-[5-fluoro-2-[[3-(1-methylpiperidin-4-yl)-1-benzofuran-5-yl]methyl]pyrimidin-4-yl]-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine?

The canonical SMILES for 8-fluoro-6-[5-fluoro-2-[[3-(1-methylpiperidin-4-yl)-1-benzofuran-5-yl]methyl]pyrimidin-4-yl]-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine is CC(C)N1CCOc2c(F)cc(-c3nc(Cc4ccc5occ(C6CCN(C)CC6)c5c4)ncc3F)cc21.

What is the InChIKey of 8-fluoro-6-[5-fluoro-2-[[3-(1-methylpiperidin-4-yl)-1-benzofuran-5-yl]methyl]pyrimidin-4-yl]-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine?

The InChIKey is LJCXDIYVKFZLAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32F2N4O2/c1-18(2)36-10-11-37-30-24(31)14-21(15-26(30)36)29-25(32)16-33-28(34-29)13-19-4-5-27-22(12-19)23(17-38-27)20-6-8-35(3)9-7-20/h4-5,12,14-18,20H,6-11,13H2,1-3H3.

What are the key properties of 8-fluoro-6-[5-fluoro-2-[[3-(1-methylpiperidin-4-yl)-1-benzofuran-5-yl]methyl]pyrimidin-4-yl]-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine?

8-fluoro-6-[5-fluoro-2-[[3-(1-methylpiperidin-4-yl)-1-benzofuran-5-yl]methyl]pyrimidin-4-yl]-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine has a molecular weight of 518.61 g/mol, XLogP of 6.18, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 8-fluoro-6-[5-fluoro-2-[[3-(1-methylpiperidin-4-yl)-1-benzofuran-5-yl]methyl]pyrimidin-4-yl]-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine is sourced from PubChem (CID 167613256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).