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

C28H30F2N6O — CID 167664090

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

8-fluoro-6-[5-fluoro-2-[(5-piperazin-1-yl-3H-indol-2-yl)methyl]pyrimidin-4-yl]-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine (PubChem CID 167664090) has the molecular formula C28H30F2N6O and a molecular weight of 504.59 g/mol. Its IUPAC name is 8-fluoro-6-[5-fluoro-2-[(5-piperazin-1-yl-3H-indol-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-piperazin-1-yl-3H-indol-2-yl)methyl]pyrimidin-4-yl]-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine
• PubChem CID: 167664090
• Molecular Formula: C28H30F2N6O
• Molecular Weight: 504.59 g/mol
• Exact Mass: 504.24
• IUPAC Name: 8-fluoro-6-[5-fluoro-2-[(5-piperazin-1-yl-3H-indol-2-yl)methyl]pyrimidin-4-yl]-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine
• SMILES: CC(C)N1CCOc2c(F)cc(-c3nc(CC4=Nc5ccc(N6CCNCC6)cc5C4)ncc3F)cc21
• InChI: InChI=1S/C28H30F2N6O/c1-17(2)36-9-10-37-28-22(29)13-19(14-25(28)36)27-23(30)16-32-26(34-27)15-20-11-18-12-21(3-4-24(18)33-20)35-7-5-31-6-8-35/h3-4,12-14,16-17,31H,5-11,15H2,1-2H3
• InChIKey: SJMWFMYECDHZPO-UHFFFAOYSA-N
• XLogP: 4.31
• TPSA: 65.88 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	504.59
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-fluoro-6-[5-fluoro-2-[(5-piperazin-1-yl-3H-indol-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-piperazin-1-yl-3H-indol-2-yl)methyl]pyrimidin-4-yl]-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine (CID 167664090) is 8-fluoro-6-[5-fluoro-2-[(5-piperazin-1-yl-3H-indol-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-piperazin-1-yl-3H-indol-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-piperazin-1-yl-3H-indol-2-yl)methyl]pyrimidin-4-yl]-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine is CC(C)N1CCOc2c(F)cc(-c3nc(CC4=Nc5ccc(N6CCNCC6)cc5C4)ncc3F)cc21.

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

The InChIKey is SJMWFMYECDHZPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F2N6O/c1-17(2)36-9-10-37-28-22(29)13-19(14-25(28)36)27-23(30)16-32-26(34-27)15-20-11-18-12-21(3-4-24(18)33-20)35-7-5-31-6-8-35/h3-4,12-14,16-17,31H,5-11,15H2,1-2H3.

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

8-fluoro-6-[5-fluoro-2-[(5-piperazin-1-yl-3H-indol-2-yl)methyl]pyrimidin-4-yl]-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine has a molecular weight of 504.59 g/mol, XLogP of 4.31, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 8-fluoro-6-[5-fluoro-2-[(5-piperazin-1-yl-3H-indol-2-yl)methyl]pyrimidin-4-yl]-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine is sourced from PubChem (CID 167664090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).