[4-[2-(2-azaspiro[3.3]heptan-6-yl)-3-methyl-5-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)imidazol-4-yl]-5-methylindazol-1-yl]-iodophosphane

C27H30IN6OP — CID 170973708

About [4-[2-(2-azaspiro[3.3]heptan-6-yl)-3-methyl-5-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)imidazol-4-yl]-5-methylindazol-1-yl]-iodophosphane

[4-[2-(2-azaspiro[3.3]heptan-6-yl)-3-methyl-5-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)imidazol-4-yl]-5-methylindazol-1-yl]-iodophosphane (PubChem CID 170973708) has the molecular formula C27H30IN6OP and a molecular weight of 612.46 g/mol. Its IUPAC name is [4-[2-(2-azaspiro[3.3]heptan-6-yl)-3-methyl-5-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)imidazol-4-yl]-5-methylindazol-1-yl]-iodophosphane.

Molecular Properties

• Compound Name: [4-[2-(2-azaspiro[3.3]heptan-6-yl)-3-methyl-5-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)imidazol-4-yl]-5-methylindazol-1-yl]-iodophosphane
• PubChem CID: 170973708
• Molecular Formula: C27H30IN6OP
• Molecular Weight: 612.46 g/mol
• Exact Mass: 612.13
• IUPAC Name: [4-[2-(2-azaspiro[3.3]heptan-6-yl)-3-methyl-5-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)imidazol-4-yl]-5-methylindazol-1-yl]-iodophosphane
• SMILES: Cc1ccc2c(cnn2PI)c1-c1c(-c2ccc3c(c2)OCCN3C)nc(C2CC3(CNC3)C2)n1C
• InChI: InChI=1S/C27H30IN6OP/c1-16-4-6-20-19(13-30-34(20)36-28)23(16)25-24(17-5-7-21-22(10-17)35-9-8-32(21)2)31-26(33(25)3)18-11-27(12-18)14-29-15-27/h4-7,10,13,18,29,36H,8-9,11-12,14-15H2,1-3H3
• InChIKey: YWVMLVAJFKXOQX-UHFFFAOYSA-N
• XLogP: 5.50
• TPSA: 60.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.46
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[2-(2-azaspiro[3.3]heptan-6-yl)-3-methyl-5-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)imidazol-4-yl]-5-methylindazol-1-yl]-iodophosphane?

The IUPAC name of [4-[2-(2-azaspiro[3.3]heptan-6-yl)-3-methyl-5-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)imidazol-4-yl]-5-methylindazol-1-yl]-iodophosphane (CID 170973708) is [4-[2-(2-azaspiro[3.3]heptan-6-yl)-3-methyl-5-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)imidazol-4-yl]-5-methylindazol-1-yl]-iodophosphane.

What is the SMILES notation for [4-[2-(2-azaspiro[3.3]heptan-6-yl)-3-methyl-5-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)imidazol-4-yl]-5-methylindazol-1-yl]-iodophosphane?

The canonical SMILES for [4-[2-(2-azaspiro[3.3]heptan-6-yl)-3-methyl-5-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)imidazol-4-yl]-5-methylindazol-1-yl]-iodophosphane is Cc1ccc2c(cnn2PI)c1-c1c(-c2ccc3c(c2)OCCN3C)nc(C2CC3(CNC3)C2)n1C.

What is the InChIKey of [4-[2-(2-azaspiro[3.3]heptan-6-yl)-3-methyl-5-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)imidazol-4-yl]-5-methylindazol-1-yl]-iodophosphane?

The InChIKey is YWVMLVAJFKXOQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30IN6OP/c1-16-4-6-20-19(13-30-34(20)36-28)23(16)25-24(17-5-7-21-22(10-17)35-9-8-32(21)2)31-26(33(25)3)18-11-27(12-18)14-29-15-27/h4-7,10,13,18,29,36H,8-9,11-12,14-15H2,1-3H3.

What are the key properties of [4-[2-(2-azaspiro[3.3]heptan-6-yl)-3-methyl-5-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)imidazol-4-yl]-5-methylindazol-1-yl]-iodophosphane?

[4-[2-(2-azaspiro[3.3]heptan-6-yl)-3-methyl-5-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)imidazol-4-yl]-5-methylindazol-1-yl]-iodophosphane has a molecular weight of 612.46 g/mol, XLogP of 5.50, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2-(2-azaspiro[3.3]heptan-6-yl)-3-methyl-5-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)imidazol-4-yl]-5-methylindazol-1-yl]-iodophosphane is sourced from PubChem (CID 170973708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).