2-[8-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-2-(propan-2-yloxymethyl)-3,5-dihydro-2H-pyrido[3,2-f][1,4]oxazepin-4-yl]acetaldehyde

C25H31N5O4 — CID 91091802

About 2-[8-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-2-(propan-2-yloxymethyl)-3,5-dihydro-2H-pyrido[3,2-f][1,4]oxazepin-4-yl]acetaldehyde

2-[8-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-2-(propan-2-yloxymethyl)-3,5-dihydro-2H-pyrido[3,2-f][1,4]oxazepin-4-yl]acetaldehyde (PubChem CID 91091802) has the molecular formula C25H31N5O4 and a molecular weight of 465.55 g/mol. Its IUPAC name is 2-[8-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-2-(propan-2-yloxymethyl)-3,5-dihydro-2H-pyrido[3,2-f][1,4]oxazepin-4-yl]acetaldehyde.

Molecular Properties

• Compound Name: 2-[8-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-2-(propan-2-yloxymethyl)-3,5-dihydro-2H-pyrido[3,2-f][1,4]oxazepin-4-yl]acetaldehyde
• PubChem CID: 91091802
• Molecular Formula: C25H31N5O4
• Molecular Weight: 465.55 g/mol
• Exact Mass: 465.24
• IUPAC Name: 2-[8-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-2-(propan-2-yloxymethyl)-3,5-dihydro-2H-pyrido[3,2-f][1,4]oxazepin-4-yl]acetaldehyde
• SMILES: COc1cc(Nc2ccc3c(n2)OC(COC(C)C)CN(CC=O)C3)ccc1-n1cnc(C)c1
• InChI: InChI=1S/C25H31N5O4/c1-17(2)33-15-21-14-29(9-10-31)13-19-5-8-24(28-25(19)34-21)27-20-6-7-22(23(11-20)32-4)30-12-18(3)26-16-30/h5-8,10-12,16-17,21H,9,13-15H2,1-4H3,(H,27,28)
• InChIKey: WRXJMCKSPUZXNZ-UHFFFAOYSA-N
• XLogP: 3.51
• TPSA: 90.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	465.55
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[8-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-2-(propan-2-yloxymethyl)-3,5-dihydro-2H-pyrido[3,2-f][1,4]oxazepin-4-yl]acetaldehyde?

The IUPAC name of 2-[8-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-2-(propan-2-yloxymethyl)-3,5-dihydro-2H-pyrido[3,2-f][1,4]oxazepin-4-yl]acetaldehyde (CID 91091802) is 2-[8-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-2-(propan-2-yloxymethyl)-3,5-dihydro-2H-pyrido[3,2-f][1,4]oxazepin-4-yl]acetaldehyde.

What is the SMILES notation for 2-[8-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-2-(propan-2-yloxymethyl)-3,5-dihydro-2H-pyrido[3,2-f][1,4]oxazepin-4-yl]acetaldehyde?

The canonical SMILES for 2-[8-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-2-(propan-2-yloxymethyl)-3,5-dihydro-2H-pyrido[3,2-f][1,4]oxazepin-4-yl]acetaldehyde is COc1cc(Nc2ccc3c(n2)OC(COC(C)C)CN(CC=O)C3)ccc1-n1cnc(C)c1.

What is the InChIKey of 2-[8-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-2-(propan-2-yloxymethyl)-3,5-dihydro-2H-pyrido[3,2-f][1,4]oxazepin-4-yl]acetaldehyde?

The InChIKey is WRXJMCKSPUZXNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O4/c1-17(2)33-15-21-14-29(9-10-31)13-19-5-8-24(28-25(19)34-21)27-20-6-7-22(23(11-20)32-4)30-12-18(3)26-16-30/h5-8,10-12,16-17,21H,9,13-15H2,1-4H3,(H,27,28).

What are the key properties of 2-[8-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-2-(propan-2-yloxymethyl)-3,5-dihydro-2H-pyrido[3,2-f][1,4]oxazepin-4-yl]acetaldehyde?

2-[8-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-2-(propan-2-yloxymethyl)-3,5-dihydro-2H-pyrido[3,2-f][1,4]oxazepin-4-yl]acetaldehyde has a molecular weight of 465.55 g/mol, XLogP of 3.51, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[8-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-2-(propan-2-yloxymethyl)-3,5-dihydro-2H-pyrido[3,2-f][1,4]oxazepin-4-yl]acetaldehyde is sourced from PubChem (CID 91091802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).