6-[2-[[5-(2,7-diazaspiro[3.5]nonan-2-yl)-2-pyridinyl]methyl]-5-fluoropyrimidin-4-yl]-8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine

C28H32F2N6O — CID 167698710

About 6-[2-[[5-(2,7-diazaspiro[3.5]nonan-2-yl)-2-pyridinyl]methyl]-5-fluoropyrimidin-4-yl]-8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine

6-[2-[[5-(2,7-diazaspiro[3.5]nonan-2-yl)-2-pyridinyl]methyl]-5-fluoropyrimidin-4-yl]-8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine (PubChem CID 167698710) has the molecular formula C28H32F2N6O and a molecular weight of 506.60 g/mol. Its IUPAC name is 6-[2-[[5-(2,7-diazaspiro[3.5]nonan-2-yl)-2-pyridinyl]methyl]-5-fluoropyrimidin-4-yl]-8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine.

Molecular Properties

• Compound Name: 6-[2-[[5-(2,7-diazaspiro[3.5]nonan-2-yl)-2-pyridinyl]methyl]-5-fluoropyrimidin-4-yl]-8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine
• PubChem CID: 167698710
• Molecular Formula: C28H32F2N6O
• Molecular Weight: 506.60 g/mol
• Exact Mass: 506.26
• IUPAC Name: 6-[2-[[5-(2,7-diazaspiro[3.5]nonan-2-yl)-2-pyridinyl]methyl]-5-fluoropyrimidin-4-yl]-8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine
• SMILES: CC(C)N1CCOc2c(F)cc(-c3nc(Cc4ccc(N5CC6(CCNCC6)C5)cn4)ncc3F)cc21
• InChI: InChI=1S/C28H32F2N6O/c1-18(2)36-9-10-37-27-22(29)11-19(12-24(27)36)26-23(30)15-33-25(34-26)13-20-3-4-21(14-32-20)35-16-28(17-35)5-7-31-8-6-28/h3-4,11-12,14-15,18,31H,5-10,13,16-17H2,1-2H3
• InChIKey: YAXPRWCNCYLYLR-UHFFFAOYSA-N
• XLogP: 4.20
• TPSA: 66.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.60
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-[2-[[5-(2,7-diazaspiro[3.5]nonan-2-yl)-2-pyridinyl]methyl]-5-fluoropyrimidin-4-yl]-8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine?

The IUPAC name of 6-[2-[[5-(2,7-diazaspiro[3.5]nonan-2-yl)-2-pyridinyl]methyl]-5-fluoropyrimidin-4-yl]-8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine (CID 167698710) is 6-[2-[[5-(2,7-diazaspiro[3.5]nonan-2-yl)-2-pyridinyl]methyl]-5-fluoropyrimidin-4-yl]-8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine.

What is the SMILES notation for 6-[2-[[5-(2,7-diazaspiro[3.5]nonan-2-yl)-2-pyridinyl]methyl]-5-fluoropyrimidin-4-yl]-8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine?

The canonical SMILES for 6-[2-[[5-(2,7-diazaspiro[3.5]nonan-2-yl)-2-pyridinyl]methyl]-5-fluoropyrimidin-4-yl]-8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine is CC(C)N1CCOc2c(F)cc(-c3nc(Cc4ccc(N5CC6(CCNCC6)C5)cn4)ncc3F)cc21.

What is the InChIKey of 6-[2-[[5-(2,7-diazaspiro[3.5]nonan-2-yl)-2-pyridinyl]methyl]-5-fluoropyrimidin-4-yl]-8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine?

The InChIKey is YAXPRWCNCYLYLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32F2N6O/c1-18(2)36-9-10-37-27-22(29)11-19(12-24(27)36)26-23(30)15-33-25(34-26)13-20-3-4-21(14-32-20)35-16-28(17-35)5-7-31-8-6-28/h3-4,11-12,14-15,18,31H,5-10,13,16-17H2,1-2H3.

What are the key properties of 6-[2-[[5-(2,7-diazaspiro[3.5]nonan-2-yl)-2-pyridinyl]methyl]-5-fluoropyrimidin-4-yl]-8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine?

6-[2-[[5-(2,7-diazaspiro[3.5]nonan-2-yl)-2-pyridinyl]methyl]-5-fluoropyrimidin-4-yl]-8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine has a molecular weight of 506.60 g/mol, XLogP of 4.20, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[[5-(2,7-diazaspiro[3.5]nonan-2-yl)-2-pyridinyl]methyl]-5-fluoropyrimidin-4-yl]-8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine is sourced from PubChem (CID 167698710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).