4-[4-(1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]-1-(oxetan-3-yl)pyrazol-5-amine

C28H28F2N6O2 — CID 175324281

About 4-[4-(1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]-1-(oxetan-3-yl)pyrazol-5-amine

4-[4-(1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]-1-(oxetan-3-yl)pyrazol-5-amine (PubChem CID 175324281) has the molecular formula C28H28F2N6O2 and a molecular weight of 518.57 g/mol. Its IUPAC name is 4-[4-(1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]-1-(oxetan-3-yl)pyrazol-5-amine.

Molecular Properties

• Compound Name: 4-[4-(1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]-1-(oxetan-3-yl)pyrazol-5-amine
• PubChem CID: 175324281
• Molecular Formula: C28H28F2N6O2
• Molecular Weight: 518.57 g/mol
• Exact Mass: 518.22
• IUPAC Name: 4-[4-(1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]-1-(oxetan-3-yl)pyrazol-5-amine
• SMILES: Nc1c(-c2ccc3ncc(-c4cc(F)cc(F)c4)c(N4CCC5NCCOC5C4)c3c2)cnn1C1COC1
• InChI: InChI=1S/C28H28F2N6O2/c29-18-7-17(8-19(30)10-18)22-11-33-24-2-1-16(23-12-34-36(28(23)31)20-14-37-15-20)9-21(24)27(22)35-5-3-25-26(13-35)38-6-4-32-25/h1-2,7-12,20,25-26,32H,3-6,13-15,31H2
• InChIKey: VJOWYGIODVPRFD-UHFFFAOYSA-N
• XLogP: 3.76
• TPSA: 90.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.57
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[4-(1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]-1-(oxetan-3-yl)pyrazol-5-amine?

The IUPAC name of 4-[4-(1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]-1-(oxetan-3-yl)pyrazol-5-amine (CID 175324281) is 4-[4-(1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]-1-(oxetan-3-yl)pyrazol-5-amine.

What is the SMILES notation for 4-[4-(1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]-1-(oxetan-3-yl)pyrazol-5-amine?

The canonical SMILES for 4-[4-(1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]-1-(oxetan-3-yl)pyrazol-5-amine is Nc1c(-c2ccc3ncc(-c4cc(F)cc(F)c4)c(N4CCC5NCCOC5C4)c3c2)cnn1C1COC1.

What is the InChIKey of 4-[4-(1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]-1-(oxetan-3-yl)pyrazol-5-amine?

The InChIKey is VJOWYGIODVPRFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F2N6O2/c29-18-7-17(8-19(30)10-18)22-11-33-24-2-1-16(23-12-34-36(28(23)31)20-14-37-15-20)9-21(24)27(22)35-5-3-25-26(13-35)38-6-4-32-25/h1-2,7-12,20,25-26,32H,3-6,13-15,31H2.

What are the key properties of 4-[4-(1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]-1-(oxetan-3-yl)pyrazol-5-amine?

4-[4-(1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]-1-(oxetan-3-yl)pyrazol-5-amine has a molecular weight of 518.57 g/mol, XLogP of 3.76, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]-1-(oxetan-3-yl)pyrazol-5-amine is sourced from PubChem (CID 175324281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).