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

C29H31F2N5O2 — CID 167706227

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

8-fluoro-6-[5-fluoro-2-[[5-(4-methylpiperazin-1-yl)-1-benzofuran-2-yl]methyl]pyrimidin-4-yl]-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine (PubChem CID 167706227) has the molecular formula C29H31F2N5O2 and a molecular weight of 519.60 g/mol. Its IUPAC name is 8-fluoro-6-[5-fluoro-2-[[5-(4-methylpiperazin-1-yl)-1-benzofuran-2-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-[[5-(4-methylpiperazin-1-yl)-1-benzofuran-2-yl]methyl]pyrimidin-4-yl]-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine
• PubChem CID: 167706227
• Molecular Formula: C29H31F2N5O2
• Molecular Weight: 519.60 g/mol
• Exact Mass: 519.24
• IUPAC Name: 8-fluoro-6-[5-fluoro-2-[[5-(4-methylpiperazin-1-yl)-1-benzofuran-2-yl]methyl]pyrimidin-4-yl]-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine
• SMILES: CC(C)N1CCOc2c(F)cc(-c3nc(Cc4cc5cc(N6CCN(C)CC6)ccc5o4)ncc3F)cc21
• InChI: InChI=1S/C29H31F2N5O2/c1-18(2)36-10-11-37-29-23(30)14-20(15-25(29)36)28-24(31)17-32-27(33-28)16-22-13-19-12-21(4-5-26(19)38-22)35-8-6-34(3)7-9-35/h4-5,12-15,17-18H,6-11,16H2,1-3H3
• InChIKey: ZDHXYKOEEPEREQ-UHFFFAOYSA-N
• XLogP: 5.12
• TPSA: 57.87 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.60
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 8-fluoro-6-[5-fluoro-2-[[5-(4-methylpiperazin-1-yl)-1-benzofuran-2-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-[[5-(4-methylpiperazin-1-yl)-1-benzofuran-2-yl]methyl]pyrimidin-4-yl]-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine (CID 167706227) is 8-fluoro-6-[5-fluoro-2-[[5-(4-methylpiperazin-1-yl)-1-benzofuran-2-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-[[5-(4-methylpiperazin-1-yl)-1-benzofuran-2-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-[[5-(4-methylpiperazin-1-yl)-1-benzofuran-2-yl]methyl]pyrimidin-4-yl]-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine is CC(C)N1CCOc2c(F)cc(-c3nc(Cc4cc5cc(N6CCN(C)CC6)ccc5o4)ncc3F)cc21.

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

The InChIKey is ZDHXYKOEEPEREQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F2N5O2/c1-18(2)36-10-11-37-29-23(30)14-20(15-25(29)36)28-24(31)17-32-27(33-28)16-22-13-19-12-21(4-5-26(19)38-22)35-8-6-34(3)7-9-35/h4-5,12-15,17-18H,6-11,16H2,1-3H3.

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

8-fluoro-6-[5-fluoro-2-[[5-(4-methylpiperazin-1-yl)-1-benzofuran-2-yl]methyl]pyrimidin-4-yl]-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine has a molecular weight of 519.60 g/mol, XLogP of 5.12, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 8-fluoro-6-[5-fluoro-2-[[5-(4-methylpiperazin-1-yl)-1-benzofuran-2-yl]methyl]pyrimidin-4-yl]-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine is sourced from PubChem (CID 167706227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).