tert-butyl 1-[1-hydroxybutyl(methyl)-λ3-iodanyl]carbonyl-3,4,6,7,9,10-hexahydro-2H-pyrido[2,3-h][3]benzazepine-8-carboxylate

C24H37IN2O4 — CID 88906945

About tert-butyl 1-[1-hydroxybutyl(methyl)-λ3-iodanyl]carbonyl-3,4,6,7,9,10-hexahydro-2H-pyrido[2,3-h][3]benzazepine-8-carboxylate

tert-butyl 1-[1-hydroxybutyl(methyl)-λ3-iodanyl]carbonyl-3,4,6,7,9,10-hexahydro-2H-pyrido[2,3-h][3]benzazepine-8-carboxylate (PubChem CID 88906945) has the molecular formula C24H37IN2O4 and a molecular weight of 544.47 g/mol. Its IUPAC name is tert-butyl 1-[1-hydroxybutyl(methyl)-λ3-iodanyl]carbonyl-3,4,6,7,9,10-hexahydro-2H-pyrido[2,3-h][3]benzazepine-8-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 1-[1-hydroxybutyl(methyl)-λ3-iodanyl]carbonyl-3,4,6,7,9,10-hexahydro-2H-pyrido[2,3-h][3]benzazepine-8-carboxylate
• PubChem CID: 88906945
• Molecular Formula: C24H37IN2O4
• Molecular Weight: 544.47 g/mol
• Exact Mass: 544.18
• IUPAC Name: tert-butyl 1-[1-hydroxybutyl(methyl)-λ3-iodanyl]carbonyl-3,4,6,7,9,10-hexahydro-2H-pyrido[2,3-h][3]benzazepine-8-carboxylate
• SMILES: CCCC(O)I(C)C(=O)N1CCCc2cc3c(cc21)CCN(C(=O)OC(C)(C)C)CC3
• InChI: InChI=1S/C24H37IN2O4/c1-6-8-21(28)25(5)22(29)27-12-7-9-19-15-17-10-13-26(23(30)31-24(2,3)4)14-11-18(17)16-20(19)27/h15-16,21,28H,6-14H2,1-5H3
• InChIKey: IGADQWCVWVLYHZ-UHFFFAOYSA-N
• XLogP: 5.15
• TPSA: 70.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.47
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-[1-hydroxybutyl(methyl)-λ3-iodanyl]carbonyl-3,4,6,7,9,10-hexahydro-2H-pyrido[2,3-h][3]benzazepine-8-carboxylate?

The IUPAC name of tert-butyl 1-[1-hydroxybutyl(methyl)-λ3-iodanyl]carbonyl-3,4,6,7,9,10-hexahydro-2H-pyrido[2,3-h][3]benzazepine-8-carboxylate (CID 88906945) is tert-butyl 1-[1-hydroxybutyl(methyl)-λ3-iodanyl]carbonyl-3,4,6,7,9,10-hexahydro-2H-pyrido[2,3-h][3]benzazepine-8-carboxylate.

What is the SMILES notation for tert-butyl 1-[1-hydroxybutyl(methyl)-λ3-iodanyl]carbonyl-3,4,6,7,9,10-hexahydro-2H-pyrido[2,3-h][3]benzazepine-8-carboxylate?

The canonical SMILES for tert-butyl 1-[1-hydroxybutyl(methyl)-λ3-iodanyl]carbonyl-3,4,6,7,9,10-hexahydro-2H-pyrido[2,3-h][3]benzazepine-8-carboxylate is CCCC(O)I(C)C(=O)N1CCCc2cc3c(cc21)CCN(C(=O)OC(C)(C)C)CC3.

What is the InChIKey of tert-butyl 1-[1-hydroxybutyl(methyl)-λ3-iodanyl]carbonyl-3,4,6,7,9,10-hexahydro-2H-pyrido[2,3-h][3]benzazepine-8-carboxylate?

The InChIKey is IGADQWCVWVLYHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37IN2O4/c1-6-8-21(28)25(5)22(29)27-12-7-9-19-15-17-10-13-26(23(30)31-24(2,3)4)14-11-18(17)16-20(19)27/h15-16,21,28H,6-14H2,1-5H3.

What are the key properties of tert-butyl 1-[1-hydroxybutyl(methyl)-λ3-iodanyl]carbonyl-3,4,6,7,9,10-hexahydro-2H-pyrido[2,3-h][3]benzazepine-8-carboxylate?

tert-butyl 1-[1-hydroxybutyl(methyl)-λ3-iodanyl]carbonyl-3,4,6,7,9,10-hexahydro-2H-pyrido[2,3-h][3]benzazepine-8-carboxylate has a molecular weight of 544.47 g/mol, XLogP of 5.15, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 1-[1-hydroxybutyl(methyl)-λ3-iodanyl]carbonyl-3,4,6,7,9,10-hexahydro-2H-pyrido[2,3-h][3]benzazepine-8-carboxylate is sourced from PubChem (CID 88906945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).