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

C27H30F3N5O2 — CID 158947227

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

2,8-difluoro-6-[5-fluoro-2-[[5-(4-methoxypiperidin-1-yl)-2-pyridinyl]methyl]pyrimidin-4-yl]-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine (PubChem CID 158947227) has the molecular formula C27H30F3N5O2 and a molecular weight of 513.56 g/mol. Its IUPAC name is 2,8-difluoro-6-[5-fluoro-2-[[5-(4-methoxypiperidin-1-yl)-2-pyridinyl]methyl]pyrimidin-4-yl]-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine.

Molecular Properties

• Compound Name: 2,8-difluoro-6-[5-fluoro-2-[[5-(4-methoxypiperidin-1-yl)-2-pyridinyl]methyl]pyrimidin-4-yl]-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine
• PubChem CID: 158947227
• Molecular Formula: C27H30F3N5O2
• Molecular Weight: 513.56 g/mol
• Exact Mass: 513.24
• IUPAC Name: 2,8-difluoro-6-[5-fluoro-2-[[5-(4-methoxypiperidin-1-yl)-2-pyridinyl]methyl]pyrimidin-4-yl]-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine
• SMILES: COC1CCN(c2ccc(Cc3ncc(F)c(-c4cc(F)c5c(c4)N(C(C)C)CC(F)O5)n3)nc2)CC1
• InChI: InChI=1S/C27H30F3N5O2/c1-16(2)35-15-24(30)37-27-21(28)10-17(11-23(27)35)26-22(29)14-32-25(33-26)12-18-4-5-19(13-31-18)34-8-6-20(36-3)7-9-34/h4-5,10-11,13-14,16,20,24H,6-9,12,15H2,1-3H3
• InChIKey: JKYXLBAMXIKVSQ-UHFFFAOYSA-N
• XLogP: 4.93
• TPSA: 63.61 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.56
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2,8-difluoro-6-[5-fluoro-2-[[5-(4-methoxypiperidin-1-yl)-2-pyridinyl]methyl]pyrimidin-4-yl]-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine (CID 158947227) is 2,8-difluoro-6-[5-fluoro-2-[[5-(4-methoxypiperidin-1-yl)-2-pyridinyl]methyl]pyrimidin-4-yl]-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine.

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

The canonical SMILES for 2,8-difluoro-6-[5-fluoro-2-[[5-(4-methoxypiperidin-1-yl)-2-pyridinyl]methyl]pyrimidin-4-yl]-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine is COC1CCN(c2ccc(Cc3ncc(F)c(-c4cc(F)c5c(c4)N(C(C)C)CC(F)O5)n3)nc2)CC1.

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

The InChIKey is JKYXLBAMXIKVSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F3N5O2/c1-16(2)35-15-24(30)37-27-21(28)10-17(11-23(27)35)26-22(29)14-32-25(33-26)12-18-4-5-19(13-31-18)34-8-6-20(36-3)7-9-34/h4-5,10-11,13-14,16,20,24H,6-9,12,15H2,1-3H3.

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

2,8-difluoro-6-[5-fluoro-2-[[5-(4-methoxypiperidin-1-yl)-2-pyridinyl]methyl]pyrimidin-4-yl]-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine has a molecular weight of 513.56 g/mol, XLogP of 4.93, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2,8-difluoro-6-[5-fluoro-2-[[5-(4-methoxypiperidin-1-yl)-2-pyridinyl]methyl]pyrimidin-4-yl]-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine is sourced from PubChem (CID 158947227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).