1-[[7-bromo-6-[2-(2H-tetrazol-5-yl)phenyl]cyclopenta[c]pyran-5-yl]methyl]-2-ethyl-4-methyl-6,7-dihydroimidazo[4,5-e][1,4]diazepine-5,8-dione

C25H21BrN8O3 — CID 67892990

About 1-[[7-bromo-6-[2-(2H-tetrazol-5-yl)phenyl]cyclopenta[c]pyran-5-yl]methyl]-2-ethyl-4-methyl-6,7-dihydroimidazo[4,5-e][1,4]diazepine-5,8-dione

1-[[7-bromo-6-[2-(2H-tetrazol-5-yl)phenyl]cyclopenta[c]pyran-5-yl]methyl]-2-ethyl-4-methyl-6,7-dihydroimidazo[4,5-e][1,4]diazepine-5,8-dione (PubChem CID 67892990) has the molecular formula C25H21BrN8O3 and a molecular weight of 561.40 g/mol. Its IUPAC name is 1-[[7-bromo-6-[2-(2H-tetrazol-5-yl)phenyl]cyclopenta[c]pyran-5-yl]methyl]-2-ethyl-4-methyl-6,7-dihydroimidazo[4,5-e][1,4]diazepine-5,8-dione.

Molecular Properties

• Compound Name: 1-[[7-bromo-6-[2-(2H-tetrazol-5-yl)phenyl]cyclopenta[c]pyran-5-yl]methyl]-2-ethyl-4-methyl-6,7-dihydroimidazo[4,5-e][1,4]diazepine-5,8-dione
• PubChem CID: 67892990
• Molecular Formula: C25H21BrN8O3
• Molecular Weight: 561.40 g/mol
• Exact Mass: 560.09
• IUPAC Name: 1-[[7-bromo-6-[2-(2H-tetrazol-5-yl)phenyl]cyclopenta[c]pyran-5-yl]methyl]-2-ethyl-4-methyl-6,7-dihydroimidazo[4,5-e][1,4]diazepine-5,8-dione
• SMILES: CCc1nc2c(n1Cc1c3ccocc-3c(Br)c1-c1ccccc1-c1nn[nH]n1)C(=O)NCC(=O)N2C
• InChI: InChI=1S/C25H21BrN8O3/c1-3-18-28-24-22(25(36)27-10-19(35)33(24)2)34(18)11-16-13-8-9-37-12-17(13)21(26)20(16)14-6-4-5-7-15(14)23-29-31-32-30-23/h4-9,12H,3,10-11H2,1-2H3,(H,27,36)(H,29,30,31,32)
• InChIKey: UUZQLJLVOGTASV-UHFFFAOYSA-N
• XLogP: 3.51
• TPSA: 134.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.40
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[[7-bromo-6-[2-(2H-tetrazol-5-yl)phenyl]cyclopenta[c]pyran-5-yl]methyl]-2-ethyl-4-methyl-6,7-dihydroimidazo[4,5-e][1,4]diazepine-5,8-dione?

The IUPAC name of 1-[[7-bromo-6-[2-(2H-tetrazol-5-yl)phenyl]cyclopenta[c]pyran-5-yl]methyl]-2-ethyl-4-methyl-6,7-dihydroimidazo[4,5-e][1,4]diazepine-5,8-dione (CID 67892990) is 1-[[7-bromo-6-[2-(2H-tetrazol-5-yl)phenyl]cyclopenta[c]pyran-5-yl]methyl]-2-ethyl-4-methyl-6,7-dihydroimidazo[4,5-e][1,4]diazepine-5,8-dione.

What is the SMILES notation for 1-[[7-bromo-6-[2-(2H-tetrazol-5-yl)phenyl]cyclopenta[c]pyran-5-yl]methyl]-2-ethyl-4-methyl-6,7-dihydroimidazo[4,5-e][1,4]diazepine-5,8-dione?

The canonical SMILES for 1-[[7-bromo-6-[2-(2H-tetrazol-5-yl)phenyl]cyclopenta[c]pyran-5-yl]methyl]-2-ethyl-4-methyl-6,7-dihydroimidazo[4,5-e][1,4]diazepine-5,8-dione is CCc1nc2c(n1Cc1c3ccocc-3c(Br)c1-c1ccccc1-c1nn[nH]n1)C(=O)NCC(=O)N2C.

What is the InChIKey of 1-[[7-bromo-6-[2-(2H-tetrazol-5-yl)phenyl]cyclopenta[c]pyran-5-yl]methyl]-2-ethyl-4-methyl-6,7-dihydroimidazo[4,5-e][1,4]diazepine-5,8-dione?

The InChIKey is UUZQLJLVOGTASV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21BrN8O3/c1-3-18-28-24-22(25(36)27-10-19(35)33(24)2)34(18)11-16-13-8-9-37-12-17(13)21(26)20(16)14-6-4-5-7-15(14)23-29-31-32-30-23/h4-9,12H,3,10-11H2,1-2H3,(H,27,36)(H,29,30,31,32).

What are the key properties of 1-[[7-bromo-6-[2-(2H-tetrazol-5-yl)phenyl]cyclopenta[c]pyran-5-yl]methyl]-2-ethyl-4-methyl-6,7-dihydroimidazo[4,5-e][1,4]diazepine-5,8-dione?

1-[[7-bromo-6-[2-(2H-tetrazol-5-yl)phenyl]cyclopenta[c]pyran-5-yl]methyl]-2-ethyl-4-methyl-6,7-dihydroimidazo[4,5-e][1,4]diazepine-5,8-dione has a molecular weight of 561.40 g/mol, XLogP of 3.51, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[7-bromo-6-[2-(2H-tetrazol-5-yl)phenyl]cyclopenta[c]pyran-5-yl]methyl]-2-ethyl-4-methyl-6,7-dihydroimidazo[4,5-e][1,4]diazepine-5,8-dione is sourced from PubChem (CID 67892990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).