11a-benzyl-N-(2-methyl-3-pyridinyl)spiro[6,7,7a,8,10,11-hexahydro-5H-pyrrolo[2,1-a][2]benzazepine-9,2'-oxirane]-2-carboxamide

C28H31N3O2 — CID 123875904

About 11a-benzyl-N-(2-methyl-3-pyridinyl)spiro[6,7,7a,8,10,11-hexahydro-5H-pyrrolo[2,1-a][2]benzazepine-9,2'-oxirane]-2-carboxamide

11a-benzyl-N-(2-methyl-3-pyridinyl)spiro[6,7,7a,8,10,11-hexahydro-5H-pyrrolo[2,1-a][2]benzazepine-9,2'-oxirane]-2-carboxamide (PubChem CID 123875904) has the molecular formula C28H31N3O2 and a molecular weight of 441.58 g/mol. Its IUPAC name is 11a-benzyl-N-(2-methyl-3-pyridinyl)spiro[6,7,7a,8,10,11-hexahydro-5H-pyrrolo[2,1-a][2]benzazepine-9,2'-oxirane]-2-carboxamide.

Molecular Properties

• Compound Name: 11a-benzyl-N-(2-methyl-3-pyridinyl)spiro[6,7,7a,8,10,11-hexahydro-5H-pyrrolo[2,1-a][2]benzazepine-9,2'-oxirane]-2-carboxamide
• PubChem CID: 123875904
• Molecular Formula: C28H31N3O2
• Molecular Weight: 441.58 g/mol
• Exact Mass: 441.24
• IUPAC Name: 11a-benzyl-N-(2-methyl-3-pyridinyl)spiro[6,7,7a,8,10,11-hexahydro-5H-pyrrolo[2,1-a][2]benzazepine-9,2'-oxirane]-2-carboxamide
• SMILES: Cc1ncccc1NC(=O)c1cc2n(c1)CCCC1CC3(CCC21Cc1ccccc1)CO3
• InChI: InChI=1S/C28H31N3O2/c1-20-24(10-5-13-29-20)30-26(32)22-15-25-28(16-21-7-3-2-4-8-21)12-11-27(19-33-27)17-23(28)9-6-14-31(25)18-22/h2-5,7-8,10,13,15,18,23H,6,9,11-12,14,16-17,19H2,1H3,(H,30,32)
• InChIKey: JWVXECOSFVJQEK-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 59.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	441.58
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 11a-benzyl-N-(2-methyl-3-pyridinyl)spiro[6,7,7a,8,10,11-hexahydro-5H-pyrrolo[2,1-a][2]benzazepine-9,2'-oxirane]-2-carboxamide?

The IUPAC name of 11a-benzyl-N-(2-methyl-3-pyridinyl)spiro[6,7,7a,8,10,11-hexahydro-5H-pyrrolo[2,1-a][2]benzazepine-9,2'-oxirane]-2-carboxamide (CID 123875904) is 11a-benzyl-N-(2-methyl-3-pyridinyl)spiro[6,7,7a,8,10,11-hexahydro-5H-pyrrolo[2,1-a][2]benzazepine-9,2'-oxirane]-2-carboxamide.

What is the SMILES notation for 11a-benzyl-N-(2-methyl-3-pyridinyl)spiro[6,7,7a,8,10,11-hexahydro-5H-pyrrolo[2,1-a][2]benzazepine-9,2'-oxirane]-2-carboxamide?

The canonical SMILES for 11a-benzyl-N-(2-methyl-3-pyridinyl)spiro[6,7,7a,8,10,11-hexahydro-5H-pyrrolo[2,1-a][2]benzazepine-9,2'-oxirane]-2-carboxamide is Cc1ncccc1NC(=O)c1cc2n(c1)CCCC1CC3(CCC21Cc1ccccc1)CO3.

What is the InChIKey of 11a-benzyl-N-(2-methyl-3-pyridinyl)spiro[6,7,7a,8,10,11-hexahydro-5H-pyrrolo[2,1-a][2]benzazepine-9,2'-oxirane]-2-carboxamide?

The InChIKey is JWVXECOSFVJQEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O2/c1-20-24(10-5-13-29-20)30-26(32)22-15-25-28(16-21-7-3-2-4-8-21)12-11-27(19-33-27)17-23(28)9-6-14-31(25)18-22/h2-5,7-8,10,13,15,18,23H,6,9,11-12,14,16-17,19H2,1H3,(H,30,32).

What are the key properties of 11a-benzyl-N-(2-methyl-3-pyridinyl)spiro[6,7,7a,8,10,11-hexahydro-5H-pyrrolo[2,1-a][2]benzazepine-9,2'-oxirane]-2-carboxamide?

11a-benzyl-N-(2-methyl-3-pyridinyl)spiro[6,7,7a,8,10,11-hexahydro-5H-pyrrolo[2,1-a][2]benzazepine-9,2'-oxirane]-2-carboxamide has a molecular weight of 441.58 g/mol, XLogP of 5.29, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 11a-benzyl-N-(2-methyl-3-pyridinyl)spiro[6,7,7a,8,10,11-hexahydro-5H-pyrrolo[2,1-a][2]benzazepine-9,2'-oxirane]-2-carboxamide is sourced from PubChem (CID 123875904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).