4-(7-bromopyrrolo[1,2-a]quinoxalin-4-yl)-N-(2,4-difluorophenyl)piperazine-1-carboxamide

C22H18BrF2N5O — CID 50805060

IUPAC4-(7-bromopyrrolo[1,2-a]quinoxalin-4-yl)-N-(2,4-difluorophenyl)piperazine-1-carboxamide
SMILESO=C(Nc1ccc(F)cc1F)N1CCN(c2nc3cc(Br)ccc3n3cccc23)CC1
InChIInChI=1S/C22H18BrF2N5O/c23-14-3-6-19-18(12-14)26-21(20-2-1-7-30(19)20)28-8-10-29(11-9-28)22(31)27-17-5-4-15(24)13-16(17)25/h1-7,12-13H,8-11H2,(H,27,31)
InChIKeyRLMJHOBXQRLTBF-UHFFFAOYSA-N
MW486.32 g/mol
LogP4.88
Rot. Bonds2

About 4-(7-bromopyrrolo[1,2-a]quinoxalin-4-yl)-N-(2,4-difluorophenyl)piperazine-1-carboxamide

4-(7-bromopyrrolo[1,2-a]quinoxalin-4-yl)-N-(2,4-difluorophenyl)piperazine-1-carboxamide (PubChem CID 50805060) has the molecular formula C22H18BrF2N5O and a molecular weight of 486.32 g/mol. Its IUPAC name is 4-(7-bromopyrrolo[1,2-a]quinoxalin-4-yl)-N-(2,4-difluorophenyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name4-(7-bromopyrrolo[1,2-a]quinoxalin-4-yl)-N-(2,4-difluorophenyl)piperazine-1-carboxamide
PubChem CID50805060
Molecular FormulaC22H18BrF2N5O
Molecular Weight486.32 g/mol
Exact Mass485.07
IUPAC Name4-(7-bromopyrrolo[1,2-a]quinoxalin-4-yl)-N-(2,4-difluorophenyl)piperazine-1-carboxamide
SMILESO=C(Nc1ccc(F)cc1F)N1CCN(c2nc3cc(Br)ccc3n3cccc23)CC1
InChIInChI=1S/C22H18BrF2N5O/c23-14-3-6-19-18(12-14)26-21(20-2-1-7-30(19)20)28-8-10-29(11-9-28)22(31)27-17-5-4-15(24)13-16(17)25/h1-7,12-13H,8-11H2,(H,27,31)
InChIKeyRLMJHOBXQRLTBF-UHFFFAOYSA-N
XLogP4.88
TPSA52.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.32
LogP ≤ 54.88
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-fluorophenyl)piperazine-1-carboxamide
CID 50805291
4-(7-bromopyrrolo[1,2-a]quinoxalin-4-yl)-N-(4-fluorophenyl)-1,4-diazepane-1-carboxamide
CID 50805027
4-(7-bromopyrrolo[1,2-a]quinoxalin-4-yl)-N-[2-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 50805222
4-(7-bromopyrrolo[1,2-a]quinoxalin-4-yl)-N-(4-chlorophenyl)piperazine-1-carboxamide
CID 50805266
4-(7-fluoropyrrolo[1,2-a]quinoxalin-4-yl)-N-(2-methylphenyl)piperazine-1-carboxamide
CID 20876985
4-(7-fluoropyrrolo[1,2-a]quinoxalin-4-yl)-N-phenylpiperazine-1-carboxamide
CID 22581892
N-(5-chloro-2-methylphenyl)-4-(7-fluoropyrrolo[1,2-a]quinoxalin-4-yl)piperazine-1-carboxamide
CID 50805065
4-(7-bromopyrrolo[1,2-a]quinoxalin-4-yl)-N-(3-chloro-2-methylphenyl)piperazine-1-carboxamide
CID 50805150
methyl 2-[[4-(7-bromopyrrolo[1,2-a]quinoxalin-4-yl)piperazine-1-carbonyl]amino]benzoate
CID 50805289
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-(3-chloro-2-methylphenyl)-1,4-diazepane-1-carboxamide
CID 50805283
4-(7-fluoropyrrolo[1,2-a]quinoxalin-4-yl)-N-methyl-1,4-diazepane-1-carboxamide
CID 50805320

Frequently Asked Questions

What is the IUPAC name of 4-(7-bromopyrrolo[1,2-a]quinoxalin-4-yl)-N-(2,4-difluorophenyl)piperazine-1-carboxamide?
The IUPAC name of 4-(7-bromopyrrolo[1,2-a]quinoxalin-4-yl)-N-(2,4-difluorophenyl)piperazine-1-carboxamide (CID 50805060) is 4-(7-bromopyrrolo[1,2-a]quinoxalin-4-yl)-N-(2,4-difluorophenyl)piperazine-1-carboxamide.
What is the SMILES notation for 4-(7-bromopyrrolo[1,2-a]quinoxalin-4-yl)-N-(2,4-difluorophenyl)piperazine-1-carboxamide?
The canonical SMILES for 4-(7-bromopyrrolo[1,2-a]quinoxalin-4-yl)-N-(2,4-difluorophenyl)piperazine-1-carboxamide is O=C(Nc1ccc(F)cc1F)N1CCN(c2nc3cc(Br)ccc3n3cccc23)CC1.
What is the InChIKey of 4-(7-bromopyrrolo[1,2-a]quinoxalin-4-yl)-N-(2,4-difluorophenyl)piperazine-1-carboxamide?
The InChIKey is RLMJHOBXQRLTBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18BrF2N5O/c23-14-3-6-19-18(12-14)26-21(20-2-1-7-30(19)20)28-8-10-29(11-9-28)22(31)27-17-5-4-15(24)13-16(17)25/h1-7,12-13H,8-11H2,(H,27,31).
What are the key properties of 4-(7-bromopyrrolo[1,2-a]quinoxalin-4-yl)-N-(2,4-difluorophenyl)piperazine-1-carboxamide?
4-(7-bromopyrrolo[1,2-a]quinoxalin-4-yl)-N-(2,4-difluorophenyl)piperazine-1-carboxamide has a molecular weight of 486.32 g/mol, XLogP of 4.88, 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-(2,4-difluorophenyl)piperazine-1-carboxamide is sourced from PubChem (CID 50805060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).