3-(cyclopropylmethyl)-6-(2,3-difluorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepine;methanamine;2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,4'-piperidine]-1'-carbaldehyde

C31H38F2N6O2 — CID 143218173

About 3-(cyclopropylmethyl)-6-(2,3-difluorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepine;methanamine;2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,4'-piperidine]-1'-carbaldehyde

3-(cyclopropylmethyl)-6-(2,3-difluorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepine;methanamine;2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,4'-piperidine]-1'-carbaldehyde (PubChem CID 143218173) has the molecular formula C31H38F2N6O2 and a molecular weight of 564.68 g/mol. Its IUPAC name is 3-(cyclopropylmethyl)-6-(2,3-difluorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepine;methanamine;2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,4'-piperidine]-1'-carbaldehyde.

Molecular Properties

• Compound Name: 3-(cyclopropylmethyl)-6-(2,3-difluorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepine;methanamine;2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,4'-piperidine]-1'-carbaldehyde
• PubChem CID: 143218173
• Molecular Formula: C31H38F2N6O2
• Molecular Weight: 564.68 g/mol
• Exact Mass: 564.30
• IUPAC Name: 3-(cyclopropylmethyl)-6-(2,3-difluorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepine;methanamine;2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,4'-piperidine]-1'-carbaldehyde
• SMILES: CN.Fc1cccc(C2CCCc3ncc(CC4CC4)n3C2)c1F.O=CN1CCC2(CC1)C(=O)Nc1ncccc12
• InChI: InChI=1S/C18H20F2N2.C12H13N3O2.CH5N/c19-16-5-2-4-15(18(16)20)13-3-1-6-17-21-10-14(22(17)11-13)9-12-7-8-12;16-8-15-6-3-12(4-7-15)9-2-1-5-13-10(9)14-11(12)17;1-2/h2,4-5,10,12-13H,1,3,6-9,11H2;1-2,5,8H,3-4,6-7H2,(H,13,14,17);2H2,1H3
• InChIKey: UBBZDMHDNLVLKA-UHFFFAOYSA-N
• XLogP: 4.33
• TPSA: 106.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.68
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(cyclopropylmethyl)-6-(2,3-difluorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepine;methanamine;2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,4'-piperidine]-1'-carbaldehyde?

The IUPAC name of 3-(cyclopropylmethyl)-6-(2,3-difluorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepine;methanamine;2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,4'-piperidine]-1'-carbaldehyde (CID 143218173) is 3-(cyclopropylmethyl)-6-(2,3-difluorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepine;methanamine;2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,4'-piperidine]-1'-carbaldehyde.

What is the SMILES notation for 3-(cyclopropylmethyl)-6-(2,3-difluorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepine;methanamine;2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,4'-piperidine]-1'-carbaldehyde?

The canonical SMILES for 3-(cyclopropylmethyl)-6-(2,3-difluorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepine;methanamine;2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,4'-piperidine]-1'-carbaldehyde is CN.Fc1cccc(C2CCCc3ncc(CC4CC4)n3C2)c1F.O=CN1CCC2(CC1)C(=O)Nc1ncccc12.

What is the InChIKey of 3-(cyclopropylmethyl)-6-(2,3-difluorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepine;methanamine;2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,4'-piperidine]-1'-carbaldehyde?

The InChIKey is UBBZDMHDNLVLKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F2N2.C12H13N3O2.CH5N/c19-16-5-2-4-15(18(16)20)13-3-1-6-17-21-10-14(22(17)11-13)9-12-7-8-12;16-8-15-6-3-12(4-7-15)9-2-1-5-13-10(9)14-11(12)17;1-2/h2,4-5,10,12-13H,1,3,6-9,11H2;1-2,5,8H,3-4,6-7H2,(H,13,14,17);2H2,1H3.

What are the key properties of 3-(cyclopropylmethyl)-6-(2,3-difluorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepine;methanamine;2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,4'-piperidine]-1'-carbaldehyde?

3-(cyclopropylmethyl)-6-(2,3-difluorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepine;methanamine;2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,4'-piperidine]-1'-carbaldehyde has a molecular weight of 564.68 g/mol, XLogP of 4.33, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(cyclopropylmethyl)-6-(2,3-difluorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepine;methanamine;2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,4'-piperidine]-1'-carbaldehyde is sourced from PubChem (CID 143218173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).