N-[4-[7-(2-chloro-5-fluoro-4-pyridinyl)-2,3-dihydropyrido[3,4-b][1,4]oxazin-1-yl]-2-pyridinyl]-3-(4-methylpiperazin-1-yl)propanamide

C25H27ClFN7O2 — CID 171419228

About N-[4-[7-(2-chloro-5-fluoro-4-pyridinyl)-2,3-dihydropyrido[3,4-b][1,4]oxazin-1-yl]-2-pyridinyl]-3-(4-methylpiperazin-1-yl)propanamide

N-[4-[7-(2-chloro-5-fluoro-4-pyridinyl)-2,3-dihydropyrido[3,4-b][1,4]oxazin-1-yl]-2-pyridinyl]-3-(4-methylpiperazin-1-yl)propanamide (PubChem CID 171419228) has the molecular formula C25H27ClFN7O2 and a molecular weight of 511.99 g/mol. Its IUPAC name is N-[4-[7-(2-chloro-5-fluoro-4-pyridinyl)-2,3-dihydropyrido[3,4-b][1,4]oxazin-1-yl]-2-pyridinyl]-3-(4-methylpiperazin-1-yl)propanamide.

Molecular Properties

• Compound Name: N-[4-[7-(2-chloro-5-fluoro-4-pyridinyl)-2,3-dihydropyrido[3,4-b][1,4]oxazin-1-yl]-2-pyridinyl]-3-(4-methylpiperazin-1-yl)propanamide
• PubChem CID: 171419228
• Molecular Formula: C25H27ClFN7O2
• Molecular Weight: 511.99 g/mol
• Exact Mass: 511.19
• IUPAC Name: N-[4-[7-(2-chloro-5-fluoro-4-pyridinyl)-2,3-dihydropyrido[3,4-b][1,4]oxazin-1-yl]-2-pyridinyl]-3-(4-methylpiperazin-1-yl)propanamide
• SMILES: CN1CCN(CCC(=O)Nc2cc(N3CCOc4cnc(-c5cc(Cl)ncc5F)cc43)ccn2)CC1
• InChI: InChI=1S/C25H27ClFN7O2/c1-32-6-8-33(9-7-32)5-3-25(35)31-24-12-17(2-4-28-24)34-10-11-36-22-16-29-20(14-21(22)34)18-13-23(26)30-15-19(18)27/h2,4,12-16H,3,5-11H2,1H3,(H,28,31,35)
• InChIKey: MZMXVIBRURXGLP-UHFFFAOYSA-N
• XLogP: 3.44
• TPSA: 86.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.99
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[7-(2-chloro-5-fluoro-4-pyridinyl)-2,3-dihydropyrido[3,4-b][1,4]oxazin-1-yl]-2-pyridinyl]-3-(4-methylpiperazin-1-yl)propanamide?

The IUPAC name of N-[4-[7-(2-chloro-5-fluoro-4-pyridinyl)-2,3-dihydropyrido[3,4-b][1,4]oxazin-1-yl]-2-pyridinyl]-3-(4-methylpiperazin-1-yl)propanamide (CID 171419228) is N-[4-[7-(2-chloro-5-fluoro-4-pyridinyl)-2,3-dihydropyrido[3,4-b][1,4]oxazin-1-yl]-2-pyridinyl]-3-(4-methylpiperazin-1-yl)propanamide.

What is the SMILES notation for N-[4-[7-(2-chloro-5-fluoro-4-pyridinyl)-2,3-dihydropyrido[3,4-b][1,4]oxazin-1-yl]-2-pyridinyl]-3-(4-methylpiperazin-1-yl)propanamide?

The canonical SMILES for N-[4-[7-(2-chloro-5-fluoro-4-pyridinyl)-2,3-dihydropyrido[3,4-b][1,4]oxazin-1-yl]-2-pyridinyl]-3-(4-methylpiperazin-1-yl)propanamide is CN1CCN(CCC(=O)Nc2cc(N3CCOc4cnc(-c5cc(Cl)ncc5F)cc43)ccn2)CC1.

What is the InChIKey of N-[4-[7-(2-chloro-5-fluoro-4-pyridinyl)-2,3-dihydropyrido[3,4-b][1,4]oxazin-1-yl]-2-pyridinyl]-3-(4-methylpiperazin-1-yl)propanamide?

The InChIKey is MZMXVIBRURXGLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClFN7O2/c1-32-6-8-33(9-7-32)5-3-25(35)31-24-12-17(2-4-28-24)34-10-11-36-22-16-29-20(14-21(22)34)18-13-23(26)30-15-19(18)27/h2,4,12-16H,3,5-11H2,1H3,(H,28,31,35).

What are the key properties of N-[4-[7-(2-chloro-5-fluoro-4-pyridinyl)-2,3-dihydropyrido[3,4-b][1,4]oxazin-1-yl]-2-pyridinyl]-3-(4-methylpiperazin-1-yl)propanamide?

N-[4-[7-(2-chloro-5-fluoro-4-pyridinyl)-2,3-dihydropyrido[3,4-b][1,4]oxazin-1-yl]-2-pyridinyl]-3-(4-methylpiperazin-1-yl)propanamide has a molecular weight of 511.99 g/mol, XLogP of 3.44, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[7-(2-chloro-5-fluoro-4-pyridinyl)-2,3-dihydropyrido[3,4-b][1,4]oxazin-1-yl]-2-pyridinyl]-3-(4-methylpiperazin-1-yl)propanamide is sourced from PubChem (CID 171419228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).