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

C29H30F2N4OS — CID 167654305

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

8-fluoro-6-[5-fluoro-2-[(2-piperidin-4-yl-1-benzothiophen-6-yl)methyl]pyrimidin-4-yl]-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine (PubChem CID 167654305) has the molecular formula C29H30F2N4OS and a molecular weight of 520.65 g/mol. Its IUPAC name is 8-fluoro-6-[5-fluoro-2-[(2-piperidin-4-yl-1-benzothiophen-6-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-[(2-piperidin-4-yl-1-benzothiophen-6-yl)methyl]pyrimidin-4-yl]-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine
• PubChem CID: 167654305
• Molecular Formula: C29H30F2N4OS
• Molecular Weight: 520.65 g/mol
• Exact Mass: 520.21
• IUPAC Name: 8-fluoro-6-[5-fluoro-2-[(2-piperidin-4-yl-1-benzothiophen-6-yl)methyl]pyrimidin-4-yl]-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine
• SMILES: CC(C)N1CCOc2c(F)cc(-c3nc(Cc4ccc5cc(C6CCNCC6)sc5c4)ncc3F)cc21
• InChI: InChI=1S/C29H30F2N4OS/c1-17(2)35-9-10-36-29-22(30)13-21(14-24(29)35)28-23(31)16-33-27(34-28)12-18-3-4-20-15-26(37-25(20)11-18)19-5-7-32-8-6-19/h3-4,11,13-17,19,32H,5-10,12H2,1-2H3
• InChIKey: RAMDCUHGVNILDF-UHFFFAOYSA-N
• XLogP: 6.30
• TPSA: 50.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.65
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 8-fluoro-6-[5-fluoro-2-[(2-piperidin-4-yl-1-benzothiophen-6-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-[(2-piperidin-4-yl-1-benzothiophen-6-yl)methyl]pyrimidin-4-yl]-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine (CID 167654305) is 8-fluoro-6-[5-fluoro-2-[(2-piperidin-4-yl-1-benzothiophen-6-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-[(2-piperidin-4-yl-1-benzothiophen-6-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-[(2-piperidin-4-yl-1-benzothiophen-6-yl)methyl]pyrimidin-4-yl]-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine is CC(C)N1CCOc2c(F)cc(-c3nc(Cc4ccc5cc(C6CCNCC6)sc5c4)ncc3F)cc21.

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

The InChIKey is RAMDCUHGVNILDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F2N4OS/c1-17(2)35-9-10-36-29-22(30)13-21(14-24(29)35)28-23(31)16-33-27(34-28)12-18-3-4-20-15-26(37-25(20)11-18)19-5-7-32-8-6-19/h3-4,11,13-17,19,32H,5-10,12H2,1-2H3.

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

8-fluoro-6-[5-fluoro-2-[(2-piperidin-4-yl-1-benzothiophen-6-yl)methyl]pyrimidin-4-yl]-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine has a molecular weight of 520.65 g/mol, XLogP of 6.30, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 8-fluoro-6-[5-fluoro-2-[(2-piperidin-4-yl-1-benzothiophen-6-yl)methyl]pyrimidin-4-yl]-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine is sourced from PubChem (CID 167654305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).