N-(5-chloro-2-methoxyphenyl)-4-(7-fluoropyrrolo[1,2-a]quinoxalin-4-yl)-1,4-diazepane-1-carboxamide

C24H23ClFN5O2 — CID 22581941

About N-(5-chloro-2-methoxyphenyl)-4-(7-fluoropyrrolo[1,2-a]quinoxalin-4-yl)-1,4-diazepane-1-carboxamide

N-(5-chloro-2-methoxyphenyl)-4-(7-fluoropyrrolo[1,2-a]quinoxalin-4-yl)-1,4-diazepane-1-carboxamide (PubChem CID 22581941) has the molecular formula C24H23ClFN5O2 and a molecular weight of 467.93 g/mol. Its IUPAC name is N-(5-chloro-2-methoxyphenyl)-4-(7-fluoropyrrolo[1,2-a]quinoxalin-4-yl)-1,4-diazepane-1-carboxamide.

Molecular Properties

• Compound Name: N-(5-chloro-2-methoxyphenyl)-4-(7-fluoropyrrolo[1,2-a]quinoxalin-4-yl)-1,4-diazepane-1-carboxamide
• PubChem CID: 22581941
• Molecular Formula: C24H23ClFN5O2
• Molecular Weight: 467.93 g/mol
• Exact Mass: 467.15
• IUPAC Name: N-(5-chloro-2-methoxyphenyl)-4-(7-fluoropyrrolo[1,2-a]quinoxalin-4-yl)-1,4-diazepane-1-carboxamide
• SMILES: COc1ccc(Cl)cc1NC(=O)N1CCCN(c2nc3cc(F)ccc3n3cccc23)CC1
• InChI: InChI=1S/C24H23ClFN5O2/c1-33-22-8-5-16(25)14-19(22)28-24(32)30-10-3-9-29(12-13-30)23-21-4-2-11-31(21)20-7-6-17(26)15-18(20)27-23/h2,4-8,11,14-15H,3,9-10,12-13H2,1H3,(H,28,32)
• InChIKey: FSQXMZQYHZRXEG-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 62.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.93
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-methoxyphenyl)-4-(7-fluoropyrrolo[1,2-a]quinoxalin-4-yl)-1,4-diazepane-1-carboxamide?

The IUPAC name of N-(5-chloro-2-methoxyphenyl)-4-(7-fluoropyrrolo[1,2-a]quinoxalin-4-yl)-1,4-diazepane-1-carboxamide (CID 22581941) is N-(5-chloro-2-methoxyphenyl)-4-(7-fluoropyrrolo[1,2-a]quinoxalin-4-yl)-1,4-diazepane-1-carboxamide.

What is the SMILES notation for N-(5-chloro-2-methoxyphenyl)-4-(7-fluoropyrrolo[1,2-a]quinoxalin-4-yl)-1,4-diazepane-1-carboxamide?

The canonical SMILES for N-(5-chloro-2-methoxyphenyl)-4-(7-fluoropyrrolo[1,2-a]quinoxalin-4-yl)-1,4-diazepane-1-carboxamide is COc1ccc(Cl)cc1NC(=O)N1CCCN(c2nc3cc(F)ccc3n3cccc23)CC1.

What is the InChIKey of N-(5-chloro-2-methoxyphenyl)-4-(7-fluoropyrrolo[1,2-a]quinoxalin-4-yl)-1,4-diazepane-1-carboxamide?

The InChIKey is FSQXMZQYHZRXEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClFN5O2/c1-33-22-8-5-16(25)14-19(22)28-24(32)30-10-3-9-29(12-13-30)23-21-4-2-11-31(21)20-7-6-17(26)15-18(20)27-23/h2,4-8,11,14-15H,3,9-10,12-13H2,1H3,(H,28,32).

What are the key properties of N-(5-chloro-2-methoxyphenyl)-4-(7-fluoropyrrolo[1,2-a]quinoxalin-4-yl)-1,4-diazepane-1-carboxamide?

N-(5-chloro-2-methoxyphenyl)-4-(7-fluoropyrrolo[1,2-a]quinoxalin-4-yl)-1,4-diazepane-1-carboxamide has a molecular weight of 467.93 g/mol, XLogP of 5.03, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(5-chloro-2-methoxyphenyl)-4-(7-fluoropyrrolo[1,2-a]quinoxalin-4-yl)-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 22581941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).