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

C₂₆H₂₆ClFN₆O₃ — CID 162441326

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

N-[4-[7-(5-chloro-2-fluorophenyl)-2,3-dihydropyrido[3,4-b][1,4]oxazin-1-yl]-2-pyridinyl]-3-(4-methyl-3-oxopiperazin-1-yl)propanamide (PubChem CID 162441326) has the molecular formula C₂₆H₂₆ClFN₆O₃ and a molecular weight of 524.98 g/mol. Its IUPAC name is N-[4-[7-(5-chloro-2-fluorophenyl)-2,3-dihydropyrido[3,4-b][1,4]oxazin-1-yl]-2-pyridinyl]-3-(4-methyl-3-oxopiperazin-1-yl)propanamide.

Molecular Properties

• Compound Name: N-[4-[7-(5-chloro-2-fluorophenyl)-2,3-dihydropyrido[3,4-b][1,4]oxazin-1-yl]-2-pyridinyl]-3-(4-methyl-3-oxopiperazin-1-yl)propanamide
• PubChem CID: 162441326
• Molecular Formula: C₂₆H₂₆ClFN₆O₃
• Molecular Weight: 524.98 g/mol
• Exact Mass: 524.17
• IUPAC Name: N-[4-[7-(5-chloro-2-fluorophenyl)-2,3-dihydropyrido[3,4-b][1,4]oxazin-1-yl]-2-pyridinyl]-3-(4-methyl-3-oxopiperazin-1-yl)propanamide
• SMILES: CN1CCN(CCC(=O)Nc2cc(N3CCOc4cnc(-c5cc(Cl)ccc5F)cc43)ccn2)CC1=O
• InChI: InChI=1S/C26H26ClFN6O3/c1-32-8-9-33(16-26(32)36)7-5-25(35)31-24-13-18(4-6-29-24)34-10-11-37-23-15-30-21(14-22(23)34)19-12-17(27)2-3-20(19)28/h2-4,6,12-15H,5,7-11,16H2,1H3,(H,29,31,35)
• InChIKey: HCRLXDDLVJEYRP-UHFFFAOYSA-N
• XLogP: 3.57
• TPSA: 90.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.98
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[4-[7-(5-chloro-2-fluorophenyl)-2,3-dihydropyrido[3,4-b][1,4]oxazin-1-yl]-2-pyridinyl]-3-(4-methyl-3-oxopiperazin-1-yl)propanamide (CID 162441326) is N-[4-[7-(5-chloro-2-fluorophenyl)-2,3-dihydropyrido[3,4-b][1,4]oxazin-1-yl]-2-pyridinyl]-3-(4-methyl-3-oxopiperazin-1-yl)propanamide.

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

The canonical SMILES for N-[4-[7-(5-chloro-2-fluorophenyl)-2,3-dihydropyrido[3,4-b][1,4]oxazin-1-yl]-2-pyridinyl]-3-(4-methyl-3-oxopiperazin-1-yl)propanamide is CN1CCN(CCC(=O)Nc2cc(N3CCOc4cnc(-c5cc(Cl)ccc5F)cc43)ccn2)CC1=O.

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

The InChIKey is HCRLXDDLVJEYRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClFN6O3/c1-32-8-9-33(16-26(32)36)7-5-25(35)31-24-13-18(4-6-29-24)34-10-11-37-23-15-30-21(14-22(23)34)19-12-17(27)2-3-20(19)28/h2-4,6,12-15H,5,7-11,16H2,1H3,(H,29,31,35).

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

N-[4-[7-(5-chloro-2-fluorophenyl)-2,3-dihydropyrido[3,4-b][1,4]oxazin-1-yl]-2-pyridinyl]-3-(4-methyl-3-oxopiperazin-1-yl)propanamide has a molecular weight of 524.98 g/mol, XLogP of 3.57, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[7-(5-chloro-2-fluorophenyl)-2,3-dihydropyrido[3,4-b][1,4]oxazin-1-yl]-2-pyridinyl]-3-(4-methyl-3-oxopiperazin-1-yl)propanamide is sourced from PubChem (CID 162441326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 162441326 — identifiers, structure, computed properties (public domain)

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