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

C23H21BrClN5O — CID 50805348

IUPAC4-(7-bromopyrrolo[1,2-a]quinoxalin-4-yl)-N-(3-chlorophenyl)-1,4-diazepane-1-carboxamide
SMILESO=C(Nc1cccc(Cl)c1)N1CCCN(c2nc3cc(Br)ccc3n3cccc23)CC1
InChIInChI=1S/C23H21BrClN5O/c24-16-7-8-20-19(14-16)27-22(21-6-2-11-30(20)21)28-9-3-10-29(13-12-28)23(31)26-18-5-1-4-17(25)15-18/h1-2,4-8,11,14-15H,3,9-10,12-13H2,(H,26,31)
InChIKeyKGEHGOVIMIYXBE-UHFFFAOYSA-N
MW498.81 g/mol
LogP5.65
Rot. Bonds2

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

4-(7-bromopyrrolo[1,2-a]quinoxalin-4-yl)-N-(3-chlorophenyl)-1,4-diazepane-1-carboxamide (PubChem CID 50805348) has the molecular formula C23H21BrClN5O and a molecular weight of 498.81 g/mol. Its IUPAC name is 4-(7-bromopyrrolo[1,2-a]quinoxalin-4-yl)-N-(3-chlorophenyl)-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound Name4-(7-bromopyrrolo[1,2-a]quinoxalin-4-yl)-N-(3-chlorophenyl)-1,4-diazepane-1-carboxamide
PubChem CID50805348
Molecular FormulaC23H21BrClN5O
Molecular Weight498.81 g/mol
Exact Mass497.06
IUPAC Name4-(7-bromopyrrolo[1,2-a]quinoxalin-4-yl)-N-(3-chlorophenyl)-1,4-diazepane-1-carboxamide
SMILESO=C(Nc1cccc(Cl)c1)N1CCCN(c2nc3cc(Br)ccc3n3cccc23)CC1
InChIInChI=1S/C23H21BrClN5O/c24-16-7-8-20-19(14-16)27-22(21-6-2-11-30(20)21)28-9-3-10-29(13-12-28)23(31)26-18-5-1-4-17(25)15-18/h1-2,4-8,11,14-15H,3,9-10,12-13H2,(H,26,31)
InChIKeyKGEHGOVIMIYXBE-UHFFFAOYSA-N
XLogP5.65
TPSA52.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.81
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(7-bromopyrrolo[1,2-a]quinoxalin-4-yl)-N-(4-chlorophenyl)piperazine-1-carboxamide
CID 50805266
N-(3-bromophenyl)-4-pyrrolo[1,2-a]quinoxalin-4-yl-1,4-diazepane-1-carboxamide
CID 50805257
N-(3-chlorophenyl)-4-(7-fluoropyrrolo[1,2-a]quinoxalin-4-yl)piperazine-1-carboxamide
CID 22581890
4-(7-bromopyrrolo[1,2-a]quinoxalin-4-yl)-N-(4-fluorophenyl)-1,4-diazepane-1-carboxamide
CID 50805027
N-(3-acetylphenyl)-4-(7-chloropyrrolo[1,2-a]quinoxalin-4-yl)-1,4-diazepane-1-carboxamide
CID 50805054
4-(7-bromopyrrolo[1,2-a]quinoxalin-4-yl)-N-(3-chloro-2-methylphenyl)-1,4-diazepane-1-carboxamide
CID 50805283
4-(7-bromopyrrolo[1,2-a]quinoxalin-4-yl)-N-(4-fluorophenyl)piperazine-1-carboxamide
CID 50805291
4-(7-bromopyrrolo[1,2-a]quinoxalin-4-yl)-N-(3-chloro-2-methylphenyl)piperazine-1-carboxamide
CID 50805150
4-(7-fluoropyrrolo[1,2-a]quinoxalin-4-yl)-N-(3-methylphenyl)piperazine-1-carboxamide
CID 22581912
4-(7-bromopyrrolo[1,2-a]quinoxalin-4-yl)-N-(2,4-difluorophenyl)piperazine-1-carboxamide
CID 50805060
4-(7-bromopyrrolo[1,2-a]quinoxalin-4-yl)-N-[2-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 50805222
4-(7-fluoropyrrolo[1,2-a]quinoxalin-4-yl)-N-phenylpiperazine-1-carboxamide
CID 22581892

Frequently Asked Questions

What is the IUPAC name of 4-(7-bromopyrrolo[1,2-a]quinoxalin-4-yl)-N-(3-chlorophenyl)-1,4-diazepane-1-carboxamide?
The IUPAC name of 4-(7-bromopyrrolo[1,2-a]quinoxalin-4-yl)-N-(3-chlorophenyl)-1,4-diazepane-1-carboxamide (CID 50805348) is 4-(7-bromopyrrolo[1,2-a]quinoxalin-4-yl)-N-(3-chlorophenyl)-1,4-diazepane-1-carboxamide.
What is the SMILES notation for 4-(7-bromopyrrolo[1,2-a]quinoxalin-4-yl)-N-(3-chlorophenyl)-1,4-diazepane-1-carboxamide?
The canonical SMILES for 4-(7-bromopyrrolo[1,2-a]quinoxalin-4-yl)-N-(3-chlorophenyl)-1,4-diazepane-1-carboxamide is O=C(Nc1cccc(Cl)c1)N1CCCN(c2nc3cc(Br)ccc3n3cccc23)CC1.
What is the InChIKey of 4-(7-bromopyrrolo[1,2-a]quinoxalin-4-yl)-N-(3-chlorophenyl)-1,4-diazepane-1-carboxamide?
The InChIKey is KGEHGOVIMIYXBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21BrClN5O/c24-16-7-8-20-19(14-16)27-22(21-6-2-11-30(20)21)28-9-3-10-29(13-12-28)23(31)26-18-5-1-4-17(25)15-18/h1-2,4-8,11,14-15H,3,9-10,12-13H2,(H,26,31).
What are the key properties of 4-(7-bromopyrrolo[1,2-a]quinoxalin-4-yl)-N-(3-chlorophenyl)-1,4-diazepane-1-carboxamide?
4-(7-bromopyrrolo[1,2-a]quinoxalin-4-yl)-N-(3-chlorophenyl)-1,4-diazepane-1-carboxamide has a molecular weight of 498.81 g/mol, XLogP of 5.65, 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-chlorophenyl)-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 50805348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).