1-[6-bromo-7-[(4-fluorophenyl)methyl]-3-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-1-yl]-2-[(2R,5R)-5-methyl-2-[[(3R)-3-methylmorpholin-4-yl]methyl]piperazin-1-yl]ethanone

C28H37BrFN5O3 — CID 167526890

About 1-[6-bromo-7-[(4-fluorophenyl)methyl]-3-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-1-yl]-2-[(2R,5R)-5-methyl-2-[[(3R)-3-methylmorpholin-4-yl]methyl]piperazin-1-yl]ethanone

1-[6-bromo-7-[(4-fluorophenyl)methyl]-3-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-1-yl]-2-[(2R,5R)-5-methyl-2-[[(3R)-3-methylmorpholin-4-yl]methyl]piperazin-1-yl]ethanone (PubChem CID 167526890) has the molecular formula C28H37BrFN5O3 and a molecular weight of 590.54 g/mol. Its IUPAC name is 1-[6-bromo-7-[(4-fluorophenyl)methyl]-3-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-1-yl]-2-[(2R,5R)-5-methyl-2-[[(3R)-3-methylmorpholin-4-yl]methyl]piperazin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[6-bromo-7-[(4-fluorophenyl)methyl]-3-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-1-yl]-2-[(2R,5R)-5-methyl-2-[[(3R)-3-methylmorpholin-4-yl]methyl]piperazin-1-yl]ethanone
• PubChem CID: 167526890
• Molecular Formula: C28H37BrFN5O3
• Molecular Weight: 590.54 g/mol
• Exact Mass: 589.21
• IUPAC Name: 1-[6-bromo-7-[(4-fluorophenyl)methyl]-3-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-1-yl]-2-[(2R,5R)-5-methyl-2-[[(3R)-3-methylmorpholin-4-yl]methyl]piperazin-1-yl]ethanone
• SMILES: CC1CN(C(=O)CN2C[C@@H](C)NC[C@@H]2CN2CCOC[C@H]2C)c2cc(Cc3ccc(F)cc3)c(Br)nc2O1
• InChI: InChI=1S/C28H37BrFN5O3/c1-18-13-34(24(12-31-18)15-33-8-9-37-17-19(33)2)16-26(36)35-14-20(3)38-28-25(35)11-22(27(29)32-28)10-21-4-6-23(30)7-5-21/h4-7,11,18-20,24,31H,8-10,12-17H2,1-3H3/t18-,19-,20?,24-/m1/s1
• InChIKey: FPKKWAUXNSUUAH-MZMIDKHDSA-N
• XLogP: 3.07
• TPSA: 70.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	590.54
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[6-bromo-7-[(4-fluorophenyl)methyl]-3-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-1-yl]-2-[(2R,5R)-5-methyl-2-[[(3R)-3-methylmorpholin-4-yl]methyl]piperazin-1-yl]ethanone?

The IUPAC name of 1-[6-bromo-7-[(4-fluorophenyl)methyl]-3-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-1-yl]-2-[(2R,5R)-5-methyl-2-[[(3R)-3-methylmorpholin-4-yl]methyl]piperazin-1-yl]ethanone (CID 167526890) is 1-[6-bromo-7-[(4-fluorophenyl)methyl]-3-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-1-yl]-2-[(2R,5R)-5-methyl-2-[[(3R)-3-methylmorpholin-4-yl]methyl]piperazin-1-yl]ethanone.

What is the SMILES notation for 1-[6-bromo-7-[(4-fluorophenyl)methyl]-3-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-1-yl]-2-[(2R,5R)-5-methyl-2-[[(3R)-3-methylmorpholin-4-yl]methyl]piperazin-1-yl]ethanone?

The canonical SMILES for 1-[6-bromo-7-[(4-fluorophenyl)methyl]-3-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-1-yl]-2-[(2R,5R)-5-methyl-2-[[(3R)-3-methylmorpholin-4-yl]methyl]piperazin-1-yl]ethanone is CC1CN(C(=O)CN2C[C@@H](C)NC[C@@H]2CN2CCOC[C@H]2C)c2cc(Cc3ccc(F)cc3)c(Br)nc2O1.

What is the InChIKey of 1-[6-bromo-7-[(4-fluorophenyl)methyl]-3-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-1-yl]-2-[(2R,5R)-5-methyl-2-[[(3R)-3-methylmorpholin-4-yl]methyl]piperazin-1-yl]ethanone?

The InChIKey is FPKKWAUXNSUUAH-MZMIDKHDSA-N. The full InChI is InChI=1S/C28H37BrFN5O3/c1-18-13-34(24(12-31-18)15-33-8-9-37-17-19(33)2)16-26(36)35-14-20(3)38-28-25(35)11-22(27(29)32-28)10-21-4-6-23(30)7-5-21/h4-7,11,18-20,24,31H,8-10,12-17H2,1-3H3/t18-,19-,20?,24-/m1/s1.

What are the key properties of 1-[6-bromo-7-[(4-fluorophenyl)methyl]-3-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-1-yl]-2-[(2R,5R)-5-methyl-2-[[(3R)-3-methylmorpholin-4-yl]methyl]piperazin-1-yl]ethanone?

1-[6-bromo-7-[(4-fluorophenyl)methyl]-3-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-1-yl]-2-[(2R,5R)-5-methyl-2-[[(3R)-3-methylmorpholin-4-yl]methyl]piperazin-1-yl]ethanone has a molecular weight of 590.54 g/mol, XLogP of 3.07, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-bromo-7-[(4-fluorophenyl)methyl]-3-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-1-yl]-2-[(2R,5R)-5-methyl-2-[[(3R)-3-methylmorpholin-4-yl]methyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 167526890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).