2-(4-methyl-1-propan-2-yl-1,3-diazet-1-ium-2-yl)-9-[1-(1-propan-2-ylazepan-4-yl)ethoxy]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine

C28H40N5O2+ — CID 123698138

About 2-(4-methyl-1-propan-2-yl-1,3-diazet-1-ium-2-yl)-9-[1-(1-propan-2-ylazepan-4-yl)ethoxy]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine

2-(4-methyl-1-propan-2-yl-1,3-diazet-1-ium-2-yl)-9-[1-(1-propan-2-ylazepan-4-yl)ethoxy]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine (PubChem CID 123698138) has the molecular formula C28H40N5O2+ and a molecular weight of 478.66 g/mol. Its IUPAC name is 2-(4-methyl-1-propan-2-yl-1,3-diazet-1-ium-2-yl)-9-[1-(1-propan-2-ylazepan-4-yl)ethoxy]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine.

Molecular Properties

• Compound Name: 2-(4-methyl-1-propan-2-yl-1,3-diazet-1-ium-2-yl)-9-[1-(1-propan-2-ylazepan-4-yl)ethoxy]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine
• PubChem CID: 123698138
• Molecular Formula: C28H40N5O2+
• Molecular Weight: 478.66 g/mol
• Exact Mass: 478.32
• IUPAC Name: 2-(4-methyl-1-propan-2-yl-1,3-diazet-1-ium-2-yl)-9-[1-(1-propan-2-ylazepan-4-yl)ethoxy]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine
• SMILES: CC1=NC(c2cn3c(n2)-c2ccc(OC(C)C4CCCN(C(C)C)CC4)cc2OCC3)=[N+]1C(C)C
• InChI: InChI=1S/C28H40N5O2/c1-18(2)31-12-7-8-22(11-13-31)20(5)35-23-9-10-24-26(16-23)34-15-14-32-17-25(30-27(24)32)28-29-21(6)33(28)19(3)4/h9-10,16-20,22H,7-8,11-15H2,1-6H3/q+1
• InChIKey: DXWYGUJMYLWJOL-UHFFFAOYSA-N
• XLogP: 4.82
• TPSA: 54.89 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	478.66
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(4-methyl-1-propan-2-yl-1,3-diazet-1-ium-2-yl)-9-[1-(1-propan-2-ylazepan-4-yl)ethoxy]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine?

The IUPAC name of 2-(4-methyl-1-propan-2-yl-1,3-diazet-1-ium-2-yl)-9-[1-(1-propan-2-ylazepan-4-yl)ethoxy]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine (CID 123698138) is 2-(4-methyl-1-propan-2-yl-1,3-diazet-1-ium-2-yl)-9-[1-(1-propan-2-ylazepan-4-yl)ethoxy]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine.

What is the SMILES notation for 2-(4-methyl-1-propan-2-yl-1,3-diazet-1-ium-2-yl)-9-[1-(1-propan-2-ylazepan-4-yl)ethoxy]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine?

The canonical SMILES for 2-(4-methyl-1-propan-2-yl-1,3-diazet-1-ium-2-yl)-9-[1-(1-propan-2-ylazepan-4-yl)ethoxy]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine is CC1=NC(c2cn3c(n2)-c2ccc(OC(C)C4CCCN(C(C)C)CC4)cc2OCC3)=[N+]1C(C)C.

What is the InChIKey of 2-(4-methyl-1-propan-2-yl-1,3-diazet-1-ium-2-yl)-9-[1-(1-propan-2-ylazepan-4-yl)ethoxy]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine?

The InChIKey is DXWYGUJMYLWJOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40N5O2/c1-18(2)31-12-7-8-22(11-13-31)20(5)35-23-9-10-24-26(16-23)34-15-14-32-17-25(30-27(24)32)28-29-21(6)33(28)19(3)4/h9-10,16-20,22H,7-8,11-15H2,1-6H3/q+1.

What are the key properties of 2-(4-methyl-1-propan-2-yl-1,3-diazet-1-ium-2-yl)-9-[1-(1-propan-2-ylazepan-4-yl)ethoxy]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine?

2-(4-methyl-1-propan-2-yl-1,3-diazet-1-ium-2-yl)-9-[1-(1-propan-2-ylazepan-4-yl)ethoxy]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine has a molecular weight of 478.66 g/mol, XLogP of 4.82, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-methyl-1-propan-2-yl-1,3-diazet-1-ium-2-yl)-9-[1-(1-propan-2-ylazepan-4-yl)ethoxy]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine is sourced from PubChem (CID 123698138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).