[1-[(1S,3S,4R)-3-(7-bromo-3H-benzo[e]benzimidazol-2-yl)-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid

C23H25BrN4O3 — CID 155068530

About [1-[(1S,3S,4R)-3-(7-bromo-3H-benzo[e]benzimidazol-2-yl)-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid

[1-[(1S,3S,4R)-3-(7-bromo-3H-benzo[e]benzimidazol-2-yl)-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid (PubChem CID 155068530) has the molecular formula C23H25BrN4O3 and a molecular weight of 485.38 g/mol. Its IUPAC name is [1-[(1S,3S,4R)-3-(7-bromo-3H-benzo[e]benzimidazol-2-yl)-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid.

Molecular Properties

• Compound Name: [1-[(1S,3S,4R)-3-(7-bromo-3H-benzo[e]benzimidazol-2-yl)-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid
• PubChem CID: 155068530
• Molecular Formula: C23H25BrN4O3
• Molecular Weight: 485.38 g/mol
• Exact Mass: 484.11
• IUPAC Name: [1-[(1S,3S,4R)-3-(7-bromo-3H-benzo[e]benzimidazol-2-yl)-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid
• SMILES: CC(C)C(NC(=O)O)C(=O)N1[C@H]2CC[C@H](C2)[C@H]1c1nc2c(ccc3cc(Br)ccc32)[nH]1
• InChI: InChI=1S/C23H25BrN4O3/c1-11(2)18(27-23(30)31)22(29)28-15-6-3-13(10-15)20(28)21-25-17-8-4-12-9-14(24)5-7-16(12)19(17)26-21/h4-5,7-9,11,13,15,18,20,27H,3,6,10H2,1-2H3,(H,25,26)(H,30,31)/t13-,15+,18?,20+/m1/s1
• InChIKey: UAYWFCSGGQCJPW-PAHSKKHMSA-N
• XLogP: 4.82
• TPSA: 98.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	485.38
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of [1-[(1S,3S,4R)-3-(7-bromo-3H-benzo[e]benzimidazol-2-yl)-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid?

The IUPAC name of [1-[(1S,3S,4R)-3-(7-bromo-3H-benzo[e]benzimidazol-2-yl)-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid (CID 155068530) is [1-[(1S,3S,4R)-3-(7-bromo-3H-benzo[e]benzimidazol-2-yl)-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid.

What is the SMILES notation for [1-[(1S,3S,4R)-3-(7-bromo-3H-benzo[e]benzimidazol-2-yl)-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid?

The canonical SMILES for [1-[(1S,3S,4R)-3-(7-bromo-3H-benzo[e]benzimidazol-2-yl)-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid is CC(C)C(NC(=O)O)C(=O)N1[C@H]2CC[C@H](C2)[C@H]1c1nc2c(ccc3cc(Br)ccc32)[nH]1.

What is the InChIKey of [1-[(1S,3S,4R)-3-(7-bromo-3H-benzo[e]benzimidazol-2-yl)-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid?

The InChIKey is UAYWFCSGGQCJPW-PAHSKKHMSA-N. The full InChI is InChI=1S/C23H25BrN4O3/c1-11(2)18(27-23(30)31)22(29)28-15-6-3-13(10-15)20(28)21-25-17-8-4-12-9-14(24)5-7-16(12)19(17)26-21/h4-5,7-9,11,13,15,18,20,27H,3,6,10H2,1-2H3,(H,25,26)(H,30,31)/t13-,15+,18?,20+/m1/s1.

What are the key properties of [1-[(1S,3S,4R)-3-(7-bromo-3H-benzo[e]benzimidazol-2-yl)-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid?

[1-[(1S,3S,4R)-3-(7-bromo-3H-benzo[e]benzimidazol-2-yl)-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid has a molecular weight of 485.38 g/mol, XLogP of 4.82, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(1S,3S,4R)-3-(7-bromo-3H-benzo[e]benzimidazol-2-yl)-2-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid is sourced from PubChem (CID 155068530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).