4-(1H-imidazol-2-ylmethyl)-9-methoxy-7-(8-methoxy-4-methylquinolin-2-yl)-3,5-dihydro-2H-1,4-benzoxazepine

C25H26N4O3 — CID 56715015

About 4-(1H-imidazol-2-ylmethyl)-9-methoxy-7-(8-methoxy-4-methylquinolin-2-yl)-3,5-dihydro-2H-1,4-benzoxazepine

4-(1H-imidazol-2-ylmethyl)-9-methoxy-7-(8-methoxy-4-methylquinolin-2-yl)-3,5-dihydro-2H-1,4-benzoxazepine (PubChem CID 56715015) has the molecular formula C25H26N4O3 and a molecular weight of 430.51 g/mol. Its IUPAC name is 4-(1H-imidazol-2-ylmethyl)-9-methoxy-7-(8-methoxy-4-methylquinolin-2-yl)-3,5-dihydro-2H-1,4-benzoxazepine.

Molecular Properties

• Compound Name: 4-(1H-imidazol-2-ylmethyl)-9-methoxy-7-(8-methoxy-4-methylquinolin-2-yl)-3,5-dihydro-2H-1,4-benzoxazepine
• PubChem CID: 56715015
• Molecular Formula: C25H26N4O3
• Molecular Weight: 430.51 g/mol
• Exact Mass: 430.20
• IUPAC Name: 4-(1H-imidazol-2-ylmethyl)-9-methoxy-7-(8-methoxy-4-methylquinolin-2-yl)-3,5-dihydro-2H-1,4-benzoxazepine
• SMILES: COc1cc(-c2cc(C)c3cccc(OC)c3n2)cc2c1OCCN(Cc1ncc[nH]1)C2
• InChI: InChI=1S/C25H26N4O3/c1-16-11-20(28-24-19(16)5-4-6-21(24)30-2)17-12-18-14-29(15-23-26-7-8-27-23)9-10-32-25(18)22(13-17)31-3/h4-8,11-13H,9-10,14-15H2,1-3H3,(H,26,27)
• InChIKey: BEMMCEMZLCKZTJ-UHFFFAOYSA-N
• XLogP: 4.35
• TPSA: 72.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	430.51
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-(1H-imidazol-2-ylmethyl)-9-methoxy-7-(8-methoxy-4-methylquinolin-2-yl)-3,5-dihydro-2H-1,4-benzoxazepine?

The IUPAC name of 4-(1H-imidazol-2-ylmethyl)-9-methoxy-7-(8-methoxy-4-methylquinolin-2-yl)-3,5-dihydro-2H-1,4-benzoxazepine (CID 56715015) is 4-(1H-imidazol-2-ylmethyl)-9-methoxy-7-(8-methoxy-4-methylquinolin-2-yl)-3,5-dihydro-2H-1,4-benzoxazepine.

What is the SMILES notation for 4-(1H-imidazol-2-ylmethyl)-9-methoxy-7-(8-methoxy-4-methylquinolin-2-yl)-3,5-dihydro-2H-1,4-benzoxazepine?

The canonical SMILES for 4-(1H-imidazol-2-ylmethyl)-9-methoxy-7-(8-methoxy-4-methylquinolin-2-yl)-3,5-dihydro-2H-1,4-benzoxazepine is COc1cc(-c2cc(C)c3cccc(OC)c3n2)cc2c1OCCN(Cc1ncc[nH]1)C2.

What is the InChIKey of 4-(1H-imidazol-2-ylmethyl)-9-methoxy-7-(8-methoxy-4-methylquinolin-2-yl)-3,5-dihydro-2H-1,4-benzoxazepine?

The InChIKey is BEMMCEMZLCKZTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O3/c1-16-11-20(28-24-19(16)5-4-6-21(24)30-2)17-12-18-14-29(15-23-26-7-8-27-23)9-10-32-25(18)22(13-17)31-3/h4-8,11-13H,9-10,14-15H2,1-3H3,(H,26,27).

What are the key properties of 4-(1H-imidazol-2-ylmethyl)-9-methoxy-7-(8-methoxy-4-methylquinolin-2-yl)-3,5-dihydro-2H-1,4-benzoxazepine?

4-(1H-imidazol-2-ylmethyl)-9-methoxy-7-(8-methoxy-4-methylquinolin-2-yl)-3,5-dihydro-2H-1,4-benzoxazepine has a molecular weight of 430.51 g/mol, XLogP of 4.35, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(1H-imidazol-2-ylmethyl)-9-methoxy-7-(8-methoxy-4-methylquinolin-2-yl)-3,5-dihydro-2H-1,4-benzoxazepine is sourced from PubChem (CID 56715015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).