4-[6-(4,4-difluoropiperidine-1-carbonyl)-3,5-dihydro-2H-pyrrolo[3,2-b][1,4]oxazin-4-yl]-2-[(Z)-2-(methylamino)ethenyl]benzaldehyde

C22H24F2N4O3 — CID 154994397

About 4-[6-(4,4-difluoropiperidine-1-carbonyl)-3,5-dihydro-2H-pyrrolo[3,2-b][1,4]oxazin-4-yl]-2-[(Z)-2-(methylamino)ethenyl]benzaldehyde

4-[6-(4,4-difluoropiperidine-1-carbonyl)-3,5-dihydro-2H-pyrrolo[3,2-b][1,4]oxazin-4-yl]-2-[(Z)-2-(methylamino)ethenyl]benzaldehyde (PubChem CID 154994397) has the molecular formula C22H24F2N4O3 and a molecular weight of 430.46 g/mol. Its IUPAC name is 4-[6-(4,4-difluoropiperidine-1-carbonyl)-3,5-dihydro-2H-pyrrolo[3,2-b][1,4]oxazin-4-yl]-2-[(Z)-2-(methylamino)ethenyl]benzaldehyde.

Molecular Properties

• Compound Name: 4-[6-(4,4-difluoropiperidine-1-carbonyl)-3,5-dihydro-2H-pyrrolo[3,2-b][1,4]oxazin-4-yl]-2-[(Z)-2-(methylamino)ethenyl]benzaldehyde
• PubChem CID: 154994397
• Molecular Formula: C22H24F2N4O3
• Molecular Weight: 430.46 g/mol
• Exact Mass: 430.18
• IUPAC Name: 4-[6-(4,4-difluoropiperidine-1-carbonyl)-3,5-dihydro-2H-pyrrolo[3,2-b][1,4]oxazin-4-yl]-2-[(Z)-2-(methylamino)ethenyl]benzaldehyde
• SMILES: CN/C=C\c1cc(N2CCOc3cc(C(=O)N4CCC(F)(F)CC4)[nH]c32)ccc1C=O
• InChI: InChI=1S/C22H24F2N4O3/c1-25-7-4-15-12-17(3-2-16(15)14-29)28-10-11-31-19-13-18(26-20(19)28)21(30)27-8-5-22(23,24)6-9-27/h2-4,7,12-14,25-26H,5-6,8-11H2,1H3/b7-4-
• InChIKey: UXDOXUZYEYINTL-DAXSKMNVSA-N
• XLogP: 3.42
• TPSA: 77.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	430.46
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[6-(4,4-difluoropiperidine-1-carbonyl)-3,5-dihydro-2H-pyrrolo[3,2-b][1,4]oxazin-4-yl]-2-[(Z)-2-(methylamino)ethenyl]benzaldehyde?

The IUPAC name of 4-[6-(4,4-difluoropiperidine-1-carbonyl)-3,5-dihydro-2H-pyrrolo[3,2-b][1,4]oxazin-4-yl]-2-[(Z)-2-(methylamino)ethenyl]benzaldehyde (CID 154994397) is 4-[6-(4,4-difluoropiperidine-1-carbonyl)-3,5-dihydro-2H-pyrrolo[3,2-b][1,4]oxazin-4-yl]-2-[(Z)-2-(methylamino)ethenyl]benzaldehyde.

What is the SMILES notation for 4-[6-(4,4-difluoropiperidine-1-carbonyl)-3,5-dihydro-2H-pyrrolo[3,2-b][1,4]oxazin-4-yl]-2-[(Z)-2-(methylamino)ethenyl]benzaldehyde?

The canonical SMILES for 4-[6-(4,4-difluoropiperidine-1-carbonyl)-3,5-dihydro-2H-pyrrolo[3,2-b][1,4]oxazin-4-yl]-2-[(Z)-2-(methylamino)ethenyl]benzaldehyde is CN/C=C\c1cc(N2CCOc3cc(C(=O)N4CCC(F)(F)CC4)[nH]c32)ccc1C=O.

What is the InChIKey of 4-[6-(4,4-difluoropiperidine-1-carbonyl)-3,5-dihydro-2H-pyrrolo[3,2-b][1,4]oxazin-4-yl]-2-[(Z)-2-(methylamino)ethenyl]benzaldehyde?

The InChIKey is UXDOXUZYEYINTL-DAXSKMNVSA-N. The full InChI is InChI=1S/C22H24F2N4O3/c1-25-7-4-15-12-17(3-2-16(15)14-29)28-10-11-31-19-13-18(26-20(19)28)21(30)27-8-5-22(23,24)6-9-27/h2-4,7,12-14,25-26H,5-6,8-11H2,1H3/b7-4-.

What are the key properties of 4-[6-(4,4-difluoropiperidine-1-carbonyl)-3,5-dihydro-2H-pyrrolo[3,2-b][1,4]oxazin-4-yl]-2-[(Z)-2-(methylamino)ethenyl]benzaldehyde?

4-[6-(4,4-difluoropiperidine-1-carbonyl)-3,5-dihydro-2H-pyrrolo[3,2-b][1,4]oxazin-4-yl]-2-[(Z)-2-(methylamino)ethenyl]benzaldehyde has a molecular weight of 430.46 g/mol, XLogP of 3.42, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-(4,4-difluoropiperidine-1-carbonyl)-3,5-dihydro-2H-pyrrolo[3,2-b][1,4]oxazin-4-yl]-2-[(Z)-2-(methylamino)ethenyl]benzaldehyde is sourced from PubChem (CID 154994397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).