N-[5-[6-(5-chloro-2-fluorophenyl)-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-8-yl]-3-pyridinyl]-3-(dimethylamino)propanamide

C23H23ClFN5O2 — CID 164546138

About N-[5-[6-(5-chloro-2-fluorophenyl)-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-8-yl]-3-pyridinyl]-3-(dimethylamino)propanamide

N-[5-[6-(5-chloro-2-fluorophenyl)-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-8-yl]-3-pyridinyl]-3-(dimethylamino)propanamide (PubChem CID 164546138) has the molecular formula C23H23ClFN5O2 and a molecular weight of 455.92 g/mol. Its IUPAC name is N-[5-[6-(5-chloro-2-fluorophenyl)-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-8-yl]-3-pyridinyl]-3-(dimethylamino)propanamide.

Molecular Properties

• Compound Name: N-[5-[6-(5-chloro-2-fluorophenyl)-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-8-yl]-3-pyridinyl]-3-(dimethylamino)propanamide
• PubChem CID: 164546138
• Molecular Formula: C23H23ClFN5O2
• Molecular Weight: 455.92 g/mol
• Exact Mass: 455.15
• IUPAC Name: N-[5-[6-(5-chloro-2-fluorophenyl)-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-8-yl]-3-pyridinyl]-3-(dimethylamino)propanamide
• SMILES: CN(C)CCC(=O)Nc1cncc(-c2cc(-c3cc(Cl)ccc3F)nc3c2OCCN3)c1
• InChI: InChI=1S/C23H23ClFN5O2/c1-30(2)7-5-21(31)28-16-9-14(12-26-13-16)17-11-20(18-10-15(24)3-4-19(18)25)29-23-22(17)32-8-6-27-23/h3-4,9-13H,5-8H2,1-2H3,(H,27,29)(H,28,31)
• InChIKey: YIJGNHJGCAYTQA-UHFFFAOYSA-N
• XLogP: 4.30
• TPSA: 79.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	455.92
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[5-[6-(5-chloro-2-fluorophenyl)-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-8-yl]-3-pyridinyl]-3-(dimethylamino)propanamide?

The IUPAC name of N-[5-[6-(5-chloro-2-fluorophenyl)-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-8-yl]-3-pyridinyl]-3-(dimethylamino)propanamide (CID 164546138) is N-[5-[6-(5-chloro-2-fluorophenyl)-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-8-yl]-3-pyridinyl]-3-(dimethylamino)propanamide.

What is the SMILES notation for N-[5-[6-(5-chloro-2-fluorophenyl)-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-8-yl]-3-pyridinyl]-3-(dimethylamino)propanamide?

The canonical SMILES for N-[5-[6-(5-chloro-2-fluorophenyl)-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-8-yl]-3-pyridinyl]-3-(dimethylamino)propanamide is CN(C)CCC(=O)Nc1cncc(-c2cc(-c3cc(Cl)ccc3F)nc3c2OCCN3)c1.

What is the InChIKey of N-[5-[6-(5-chloro-2-fluorophenyl)-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-8-yl]-3-pyridinyl]-3-(dimethylamino)propanamide?

The InChIKey is YIJGNHJGCAYTQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClFN5O2/c1-30(2)7-5-21(31)28-16-9-14(12-26-13-16)17-11-20(18-10-15(24)3-4-19(18)25)29-23-22(17)32-8-6-27-23/h3-4,9-13H,5-8H2,1-2H3,(H,27,29)(H,28,31).

What are the key properties of N-[5-[6-(5-chloro-2-fluorophenyl)-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-8-yl]-3-pyridinyl]-3-(dimethylamino)propanamide?

N-[5-[6-(5-chloro-2-fluorophenyl)-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-8-yl]-3-pyridinyl]-3-(dimethylamino)propanamide has a molecular weight of 455.92 g/mol, XLogP of 4.30, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[6-(5-chloro-2-fluorophenyl)-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-8-yl]-3-pyridinyl]-3-(dimethylamino)propanamide is sourced from PubChem (CID 164546138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).