8-fluoro-6-[5-fluoro-2-[(3-fluoro-4-piperidin-4-ylphenyl)methyl]pyrimidin-4-yl]-4-(2-methylpropyl)-2,3-dihydro-1,4-benzoxazine

C28H31F3N4O — CID 158793375

About 8-fluoro-6-[5-fluoro-2-[(3-fluoro-4-piperidin-4-ylphenyl)methyl]pyrimidin-4-yl]-4-(2-methylpropyl)-2,3-dihydro-1,4-benzoxazine

8-fluoro-6-[5-fluoro-2-[(3-fluoro-4-piperidin-4-ylphenyl)methyl]pyrimidin-4-yl]-4-(2-methylpropyl)-2,3-dihydro-1,4-benzoxazine (PubChem CID 158793375) has the molecular formula C28H31F3N4O and a molecular weight of 496.58 g/mol. Its IUPAC name is 8-fluoro-6-[5-fluoro-2-[(3-fluoro-4-piperidin-4-ylphenyl)methyl]pyrimidin-4-yl]-4-(2-methylpropyl)-2,3-dihydro-1,4-benzoxazine.

Molecular Properties

• Compound Name: 8-fluoro-6-[5-fluoro-2-[(3-fluoro-4-piperidin-4-ylphenyl)methyl]pyrimidin-4-yl]-4-(2-methylpropyl)-2,3-dihydro-1,4-benzoxazine
• PubChem CID: 158793375
• Molecular Formula: C28H31F3N4O
• Molecular Weight: 496.58 g/mol
• Exact Mass: 496.24
• IUPAC Name: 8-fluoro-6-[5-fluoro-2-[(3-fluoro-4-piperidin-4-ylphenyl)methyl]pyrimidin-4-yl]-4-(2-methylpropyl)-2,3-dihydro-1,4-benzoxazine
• SMILES: CC(C)CN1CCOc2c(F)cc(-c3nc(Cc4ccc(C5CCNCC5)c(F)c4)ncc3F)cc21
• InChI: InChI=1S/C28H31F3N4O/c1-17(2)16-35-9-10-36-28-23(30)13-20(14-25(28)35)27-24(31)15-33-26(34-27)12-18-3-4-21(22(29)11-18)19-5-7-32-8-6-19/h3-4,11,13-15,17,19,32H,5-10,12,16H2,1-2H3
• InChIKey: SLVNGDJKAQEOQT-UHFFFAOYSA-N
• XLogP: 5.47
• TPSA: 50.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.58
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 8-fluoro-6-[5-fluoro-2-[(3-fluoro-4-piperidin-4-ylphenyl)methyl]pyrimidin-4-yl]-4-(2-methylpropyl)-2,3-dihydro-1,4-benzoxazine (CID 158793375) is 8-fluoro-6-[5-fluoro-2-[(3-fluoro-4-piperidin-4-ylphenyl)methyl]pyrimidin-4-yl]-4-(2-methylpropyl)-2,3-dihydro-1,4-benzoxazine.

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

The canonical SMILES for 8-fluoro-6-[5-fluoro-2-[(3-fluoro-4-piperidin-4-ylphenyl)methyl]pyrimidin-4-yl]-4-(2-methylpropyl)-2,3-dihydro-1,4-benzoxazine is CC(C)CN1CCOc2c(F)cc(-c3nc(Cc4ccc(C5CCNCC5)c(F)c4)ncc3F)cc21.

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

The InChIKey is SLVNGDJKAQEOQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F3N4O/c1-17(2)16-35-9-10-36-28-23(30)13-20(14-25(28)35)27-24(31)15-33-26(34-27)12-18-3-4-21(22(29)11-18)19-5-7-32-8-6-19/h3-4,11,13-15,17,19,32H,5-10,12,16H2,1-2H3.

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

8-fluoro-6-[5-fluoro-2-[(3-fluoro-4-piperidin-4-ylphenyl)methyl]pyrimidin-4-yl]-4-(2-methylpropyl)-2,3-dihydro-1,4-benzoxazine has a molecular weight of 496.58 g/mol, XLogP of 5.47, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 8-fluoro-6-[5-fluoro-2-[(3-fluoro-4-piperidin-4-ylphenyl)methyl]pyrimidin-4-yl]-4-(2-methylpropyl)-2,3-dihydro-1,4-benzoxazine is sourced from PubChem (CID 158793375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).