N-(3-bromophenyl)-4-pyrrolo[1,2-a]quinoxalin-4-yl-1,4-diazepane-1-carboxamide

C23H22BrN5O — CID 50805257

IUPACN-(3-bromophenyl)-4-pyrrolo[1,2-a]quinoxalin-4-yl-1,4-diazepane-1-carboxamide
SMILESO=C(Nc1cccc(Br)c1)N1CCCN(c2nc3ccccc3n3cccc23)CC1
InChIInChI=1S/C23H22BrN5O/c24-17-6-3-7-18(16-17)25-23(30)28-12-5-11-27(14-15-28)22-21-10-4-13-29(21)20-9-2-1-8-19(20)26-22/h1-4,6-10,13,16H,5,11-12,14-15H2,(H,25,30)
InChIKeyPKQJQWLYSMPVGZ-UHFFFAOYSA-N
MW464.37 g/mol
LogP4.99
Rot. Bonds2

About N-(3-bromophenyl)-4-pyrrolo[1,2-a]quinoxalin-4-yl-1,4-diazepane-1-carboxamide

N-(3-bromophenyl)-4-pyrrolo[1,2-a]quinoxalin-4-yl-1,4-diazepane-1-carboxamide (PubChem CID 50805257) has the molecular formula C23H22BrN5O and a molecular weight of 464.37 g/mol. Its IUPAC name is N-(3-bromophenyl)-4-pyrrolo[1,2-a]quinoxalin-4-yl-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound NameN-(3-bromophenyl)-4-pyrrolo[1,2-a]quinoxalin-4-yl-1,4-diazepane-1-carboxamide
PubChem CID50805257
Molecular FormulaC23H22BrN5O
Molecular Weight464.37 g/mol
Exact Mass463.10
IUPAC NameN-(3-bromophenyl)-4-pyrrolo[1,2-a]quinoxalin-4-yl-1,4-diazepane-1-carboxamide
SMILESO=C(Nc1cccc(Br)c1)N1CCCN(c2nc3ccccc3n3cccc23)CC1
InChIInChI=1S/C23H22BrN5O/c24-17-6-3-7-18(16-17)25-23(30)28-12-5-11-27(14-15-28)22-21-10-4-13-29(21)20-9-2-1-8-19(20)26-22/h1-4,6-10,13,16H,5,11-12,14-15H2,(H,25,30)
InChIKeyPKQJQWLYSMPVGZ-UHFFFAOYSA-N
XLogP4.99
TPSA52.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.37
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(7-bromopyrrolo[1,2-a]quinoxalin-4-yl)-N-(3-chlorophenyl)-1,4-diazepane-1-carboxamide
CID 50805348
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-(4-chlorophenyl)piperazine-1-carboxamide
CID 50805266
4-(7-bromopyrrolo[1,2-a]quinoxalin-4-yl)-N-(4-fluorophenyl)piperazine-1-carboxamide
CID 50805291
N-propan-2-yl-4-pyrrolo[1,2-a]quinoxalin-4-yl-1,4-diazepane-1-carboxamide
CID 50805235
4-(7-fluoropyrrolo[1,2-a]quinoxalin-4-yl)-N-(3-methylphenyl)piperazine-1-carboxamide
CID 22581912
N-(4-ethoxyphenyl)-4-pyrrolo[1,2-a]quinoxalin-4-yl-1,4-diazepane-1-carboxamide
CID 50805256
4-(7-fluoropyrrolo[1,2-a]quinoxalin-4-yl)-N-phenylpiperazine-1-carboxamide
CID 22581892
4-(7-bromopyrrolo[1,2-a]quinoxalin-4-yl)-N-(3-chloro-2-methylphenyl)-1,4-diazepane-1-carboxamide
CID 50805283
N-(3-chlorophenyl)-4-(7-fluoropyrrolo[1,2-a]quinoxalin-4-yl)piperazine-1-carboxamide
CID 22581890
N-(3,4-dimethylphenyl)-4-(7-fluoropyrrolo[1,2-a]quinoxalin-4-yl)-1,4-diazepane-1-carboxamide
CID 50805088

Frequently Asked Questions

What is the IUPAC name of N-(3-bromophenyl)-4-pyrrolo[1,2-a]quinoxalin-4-yl-1,4-diazepane-1-carboxamide?
The IUPAC name of N-(3-bromophenyl)-4-pyrrolo[1,2-a]quinoxalin-4-yl-1,4-diazepane-1-carboxamide (CID 50805257) is N-(3-bromophenyl)-4-pyrrolo[1,2-a]quinoxalin-4-yl-1,4-diazepane-1-carboxamide.
What is the SMILES notation for N-(3-bromophenyl)-4-pyrrolo[1,2-a]quinoxalin-4-yl-1,4-diazepane-1-carboxamide?
The canonical SMILES for N-(3-bromophenyl)-4-pyrrolo[1,2-a]quinoxalin-4-yl-1,4-diazepane-1-carboxamide is O=C(Nc1cccc(Br)c1)N1CCCN(c2nc3ccccc3n3cccc23)CC1.
What is the InChIKey of N-(3-bromophenyl)-4-pyrrolo[1,2-a]quinoxalin-4-yl-1,4-diazepane-1-carboxamide?
The InChIKey is PKQJQWLYSMPVGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22BrN5O/c24-17-6-3-7-18(16-17)25-23(30)28-12-5-11-27(14-15-28)22-21-10-4-13-29(21)20-9-2-1-8-19(20)26-22/h1-4,6-10,13,16H,5,11-12,14-15H2,(H,25,30).
What are the key properties of N-(3-bromophenyl)-4-pyrrolo[1,2-a]quinoxalin-4-yl-1,4-diazepane-1-carboxamide?
N-(3-bromophenyl)-4-pyrrolo[1,2-a]quinoxalin-4-yl-1,4-diazepane-1-carboxamide has a molecular weight of 464.37 g/mol, XLogP of 4.99, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromophenyl)-4-pyrrolo[1,2-a]quinoxalin-4-yl-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 50805257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).