4-(7-bromopyrrolo[1,2-a]quinoxalin-4-yl)-N-(3-chloro-2-methylphenyl)-1,4-diazepane-1-carboxamide

C24H23BrClN5O — CID 50805283

About 4-(7-bromopyrrolo[1,2-a]quinoxalin-4-yl)-N-(3-chloro-2-methylphenyl)-1,4-diazepane-1-carboxamide

4-(7-bromopyrrolo[1,2-a]quinoxalin-4-yl)-N-(3-chloro-2-methylphenyl)-1,4-diazepane-1-carboxamide (PubChem CID 50805283) has the molecular formula C24H23BrClN5O and a molecular weight of 512.84 g/mol. Its IUPAC name is 4-(7-bromopyrrolo[1,2-a]quinoxalin-4-yl)-N-(3-chloro-2-methylphenyl)-1,4-diazepane-1-carboxamide.

Molecular Properties

• Compound Name: 4-(7-bromopyrrolo[1,2-a]quinoxalin-4-yl)-N-(3-chloro-2-methylphenyl)-1,4-diazepane-1-carboxamide
• PubChem CID: 50805283
• Molecular Formula: C24H23BrClN5O
• Molecular Weight: 512.84 g/mol
• Exact Mass: 511.08
• IUPAC Name: 4-(7-bromopyrrolo[1,2-a]quinoxalin-4-yl)-N-(3-chloro-2-methylphenyl)-1,4-diazepane-1-carboxamide
• SMILES: Cc1c(Cl)cccc1NC(=O)N1CCCN(c2nc3cc(Br)ccc3n3cccc23)CC1
• InChI: InChI=1S/C24H23BrClN5O/c1-16-18(26)5-2-6-19(16)28-24(32)30-11-4-10-29(13-14-30)23-22-7-3-12-31(22)21-9-8-17(25)15-20(21)27-23/h2-3,5-9,12,15H,4,10-11,13-14H2,1H3,(H,28,32)
• InChIKey: JSRZOOFKIIRDNE-UHFFFAOYSA-N
• XLogP: 5.96
• TPSA: 52.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.84
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-(7-bromopyrrolo[1,2-a]quinoxalin-4-yl)-N-(3-chloro-2-methylphenyl)-1,4-diazepane-1-carboxamide?

The IUPAC name of 4-(7-bromopyrrolo[1,2-a]quinoxalin-4-yl)-N-(3-chloro-2-methylphenyl)-1,4-diazepane-1-carboxamide (CID 50805283) is 4-(7-bromopyrrolo[1,2-a]quinoxalin-4-yl)-N-(3-chloro-2-methylphenyl)-1,4-diazepane-1-carboxamide.

What is the SMILES notation for 4-(7-bromopyrrolo[1,2-a]quinoxalin-4-yl)-N-(3-chloro-2-methylphenyl)-1,4-diazepane-1-carboxamide?

The canonical SMILES for 4-(7-bromopyrrolo[1,2-a]quinoxalin-4-yl)-N-(3-chloro-2-methylphenyl)-1,4-diazepane-1-carboxamide is Cc1c(Cl)cccc1NC(=O)N1CCCN(c2nc3cc(Br)ccc3n3cccc23)CC1.

What is the InChIKey of 4-(7-bromopyrrolo[1,2-a]quinoxalin-4-yl)-N-(3-chloro-2-methylphenyl)-1,4-diazepane-1-carboxamide?

The InChIKey is JSRZOOFKIIRDNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23BrClN5O/c1-16-18(26)5-2-6-19(16)28-24(32)30-11-4-10-29(13-14-30)23-22-7-3-12-31(22)21-9-8-17(25)15-20(21)27-23/h2-3,5-9,12,15H,4,10-11,13-14H2,1H3,(H,28,32).

What are the key properties of 4-(7-bromopyrrolo[1,2-a]quinoxalin-4-yl)-N-(3-chloro-2-methylphenyl)-1,4-diazepane-1-carboxamide?

4-(7-bromopyrrolo[1,2-a]quinoxalin-4-yl)-N-(3-chloro-2-methylphenyl)-1,4-diazepane-1-carboxamide has a molecular weight of 512.84 g/mol, XLogP of 5.96, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(7-bromopyrrolo[1,2-a]quinoxalin-4-yl)-N-(3-chloro-2-methylphenyl)-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 50805283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).