9-[2-methyl-1-[2-(oxan-2-yloxy)ethyl]imidazol-4-yl]-2-(2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine

C27H33N7O3 — CID 58204593

About 9-[2-methyl-1-[2-(oxan-2-yloxy)ethyl]imidazol-4-yl]-2-(2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine

9-[2-methyl-1-[2-(oxan-2-yloxy)ethyl]imidazol-4-yl]-2-(2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine (PubChem CID 58204593) has the molecular formula C27H33N7O3 and a molecular weight of 503.61 g/mol. Its IUPAC name is 9-[2-methyl-1-[2-(oxan-2-yloxy)ethyl]imidazol-4-yl]-2-(2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine.

Molecular Properties

• Compound Name: 9-[2-methyl-1-[2-(oxan-2-yloxy)ethyl]imidazol-4-yl]-2-(2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine
• PubChem CID: 58204593
• Molecular Formula: C27H33N7O3
• Molecular Weight: 503.61 g/mol
• Exact Mass: 503.26
• IUPAC Name: 9-[2-methyl-1-[2-(oxan-2-yloxy)ethyl]imidazol-4-yl]-2-(2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine
• SMILES: Cc1nc(-c2ccc3c(c2)OCCn2cc(-c4ncnn4C(C)C)nc2-3)cn1CCOC1CCCCO1
• InChI: InChI=1S/C27H33N7O3/c1-18(2)34-27(28-17-29-34)23-16-33-10-12-35-24-14-20(7-8-21(24)26(33)31-23)22-15-32(19(3)30-22)9-13-37-25-6-4-5-11-36-25/h7-8,14-18,25H,4-6,9-13H2,1-3H3
• InChIKey: BWWDUOCDZNIIKE-UHFFFAOYSA-N
• XLogP: 4.50
• TPSA: 94.04 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.61
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 9-[2-methyl-1-[2-(oxan-2-yloxy)ethyl]imidazol-4-yl]-2-(2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine?

The IUPAC name of 9-[2-methyl-1-[2-(oxan-2-yloxy)ethyl]imidazol-4-yl]-2-(2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine (CID 58204593) is 9-[2-methyl-1-[2-(oxan-2-yloxy)ethyl]imidazol-4-yl]-2-(2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine.

What is the SMILES notation for 9-[2-methyl-1-[2-(oxan-2-yloxy)ethyl]imidazol-4-yl]-2-(2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine?

The canonical SMILES for 9-[2-methyl-1-[2-(oxan-2-yloxy)ethyl]imidazol-4-yl]-2-(2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine is Cc1nc(-c2ccc3c(c2)OCCn2cc(-c4ncnn4C(C)C)nc2-3)cn1CCOC1CCCCO1.

What is the InChIKey of 9-[2-methyl-1-[2-(oxan-2-yloxy)ethyl]imidazol-4-yl]-2-(2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine?

The InChIKey is BWWDUOCDZNIIKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N7O3/c1-18(2)34-27(28-17-29-34)23-16-33-10-12-35-24-14-20(7-8-21(24)26(33)31-23)22-15-32(19(3)30-22)9-13-37-25-6-4-5-11-36-25/h7-8,14-18,25H,4-6,9-13H2,1-3H3.

What are the key properties of 9-[2-methyl-1-[2-(oxan-2-yloxy)ethyl]imidazol-4-yl]-2-(2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine?

9-[2-methyl-1-[2-(oxan-2-yloxy)ethyl]imidazol-4-yl]-2-(2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine has a molecular weight of 503.61 g/mol, XLogP of 4.50, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[2-methyl-1-[2-(oxan-2-yloxy)ethyl]imidazol-4-yl]-2-(2-propan-2-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine is sourced from PubChem (CID 58204593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).