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

C26H28ClFN6O2 — CID 171419251

About N-[4-[7-(2-chloro-5-fluoro-4-pyridinyl)-2,3-dihydropyrido[3,4-b][1,4]oxazin-1-yl]-2-pyridinyl]-3-(1-methylpiperidin-4-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-(1-methylpiperidin-4-yl)propanamide (PubChem CID 171419251) has the molecular formula C26H28ClFN6O2 and a molecular weight of 511.00 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-(1-methylpiperidin-4-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-(1-methylpiperidin-4-yl)propanamide
• PubChem CID: 171419251
• Molecular Formula: C26H28ClFN6O2
• Molecular Weight: 511.00 g/mol
• Exact Mass: 510.19
• 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-(1-methylpiperidin-4-yl)propanamide
• SMILES: CN1CCC(CCC(=O)Nc2cc(N3CCOc4cnc(-c5cc(Cl)ncc5F)cc43)ccn2)CC1
• InChI: InChI=1S/C26H28ClFN6O2/c1-33-8-5-17(6-9-33)2-3-26(35)32-25-12-18(4-7-29-25)34-10-11-36-23-16-30-21(14-22(23)34)19-13-24(27)31-15-20(19)28/h4,7,12-17H,2-3,5-6,8-11H2,1H3,(H,29,32,35)
• InChIKey: MHGOWPJAAUEMIE-UHFFFAOYSA-N
• XLogP: 4.92
• TPSA: 83.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.00
LogP ≤ 5	4.92
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 N-[4-[7-(2-chloro-5-fluoro-4-pyridinyl)-2,3-dihydropyrido[3,4-b][1,4]oxazin-1-yl]-2-pyridinyl]-3-(1-methylpiperidin-4-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-(1-methylpiperidin-4-yl)propanamide (CID 171419251) is N-[4-[7-(2-chloro-5-fluoro-4-pyridinyl)-2,3-dihydropyrido[3,4-b][1,4]oxazin-1-yl]-2-pyridinyl]-3-(1-methylpiperidin-4-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-(1-methylpiperidin-4-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-(1-methylpiperidin-4-yl)propanamide is CN1CCC(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-(1-methylpiperidin-4-yl)propanamide?

The InChIKey is MHGOWPJAAUEMIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClFN6O2/c1-33-8-5-17(6-9-33)2-3-26(35)32-25-12-18(4-7-29-25)34-10-11-36-23-16-30-21(14-22(23)34)19-13-24(27)31-15-20(19)28/h4,7,12-17H,2-3,5-6,8-11H2,1H3,(H,29,32,35).

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-(1-methylpiperidin-4-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-(1-methylpiperidin-4-yl)propanamide has a molecular weight of 511.00 g/mol, XLogP of 4.92, 6 rotatable bonds, 1 hydrogen bond donors, and 7 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-(1-methylpiperidin-4-yl)propanamide is sourced from PubChem (CID 171419251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).