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

C23H21BrFN5O — CID 50805027

IUPAC4-(7-bromopyrrolo[1,2-a]quinoxalin-4-yl)-N-(4-fluorophenyl)-1,4-diazepane-1-carboxamide
SMILESO=C(Nc1ccc(F)cc1)N1CCCN(c2nc3cc(Br)ccc3n3cccc23)CC1
InChIInChI=1S/C23H21BrFN5O/c24-16-4-9-20-19(15-16)27-22(21-3-1-12-30(20)21)28-10-2-11-29(14-13-28)23(31)26-18-7-5-17(25)6-8-18/h1,3-9,12,15H,2,10-11,13-14H2,(H,26,31)
InChIKeyOLNQEVUBMSOKMG-UHFFFAOYSA-N
MW482.36 g/mol
LogP5.13
Rot. Bonds2

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

4-(7-bromopyrrolo[1,2-a]quinoxalin-4-yl)-N-(4-fluorophenyl)-1,4-diazepane-1-carboxamide (PubChem CID 50805027) has the molecular formula C23H21BrFN5O and a molecular weight of 482.36 g/mol. Its IUPAC name is 4-(7-bromopyrrolo[1,2-a]quinoxalin-4-yl)-N-(4-fluorophenyl)-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound Name4-(7-bromopyrrolo[1,2-a]quinoxalin-4-yl)-N-(4-fluorophenyl)-1,4-diazepane-1-carboxamide
PubChem CID50805027
Molecular FormulaC23H21BrFN5O
Molecular Weight482.36 g/mol
Exact Mass481.09
IUPAC Name4-(7-bromopyrrolo[1,2-a]quinoxalin-4-yl)-N-(4-fluorophenyl)-1,4-diazepane-1-carboxamide
SMILESO=C(Nc1ccc(F)cc1)N1CCCN(c2nc3cc(Br)ccc3n3cccc23)CC1
InChIInChI=1S/C23H21BrFN5O/c24-16-4-9-20-19(15-16)27-22(21-3-1-12-30(20)21)28-10-2-11-29(14-13-28)23(31)26-18-7-5-17(25)6-8-18/h1,3-9,12,15H,2,10-11,13-14H2,(H,26,31)
InChIKeyOLNQEVUBMSOKMG-UHFFFAOYSA-N
XLogP5.13
TPSA52.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.36
LogP ≤ 55.13
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-chlorophenyl)piperazine-1-carboxamide
CID 50805266
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-(2,4-difluorophenyl)piperazine-1-carboxamide
CID 50805060
4-(7-fluoropyrrolo[1,2-a]quinoxalin-4-yl)-N-phenylpiperazine-1-carboxamide
CID 22581892
N-(3,4-dimethylphenyl)-4-(7-fluoropyrrolo[1,2-a]quinoxalin-4-yl)-1,4-diazepane-1-carboxamide
CID 50805088
N-(3-bromophenyl)-4-pyrrolo[1,2-a]quinoxalin-4-yl-1,4-diazepane-1-carboxamide
CID 50805257
4-(7-fluoropyrrolo[1,2-a]quinoxalin-4-yl)-N-methyl-1,4-diazepane-1-carboxamide
CID 50805320
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-bromopyrrolo[1,2-a]quinoxalin-4-yl)-N-[2-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 50805222
N-(3-chlorophenyl)-4-(7-fluoropyrrolo[1,2-a]quinoxalin-4-yl)piperazine-1-carboxamide
CID 22581890

Frequently Asked Questions

What is the IUPAC name of 4-(7-bromopyrrolo[1,2-a]quinoxalin-4-yl)-N-(4-fluorophenyl)-1,4-diazepane-1-carboxamide?
The IUPAC name of 4-(7-bromopyrrolo[1,2-a]quinoxalin-4-yl)-N-(4-fluorophenyl)-1,4-diazepane-1-carboxamide (CID 50805027) is 4-(7-bromopyrrolo[1,2-a]quinoxalin-4-yl)-N-(4-fluorophenyl)-1,4-diazepane-1-carboxamide.
What is the SMILES notation for 4-(7-bromopyrrolo[1,2-a]quinoxalin-4-yl)-N-(4-fluorophenyl)-1,4-diazepane-1-carboxamide?
The canonical SMILES for 4-(7-bromopyrrolo[1,2-a]quinoxalin-4-yl)-N-(4-fluorophenyl)-1,4-diazepane-1-carboxamide is O=C(Nc1ccc(F)cc1)N1CCCN(c2nc3cc(Br)ccc3n3cccc23)CC1.
What is the InChIKey of 4-(7-bromopyrrolo[1,2-a]quinoxalin-4-yl)-N-(4-fluorophenyl)-1,4-diazepane-1-carboxamide?
The InChIKey is OLNQEVUBMSOKMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21BrFN5O/c24-16-4-9-20-19(15-16)27-22(21-3-1-12-30(20)21)28-10-2-11-29(14-13-28)23(31)26-18-7-5-17(25)6-8-18/h1,3-9,12,15H,2,10-11,13-14H2,(H,26,31).
What are the key properties of 4-(7-bromopyrrolo[1,2-a]quinoxalin-4-yl)-N-(4-fluorophenyl)-1,4-diazepane-1-carboxamide?
4-(7-bromopyrrolo[1,2-a]quinoxalin-4-yl)-N-(4-fluorophenyl)-1,4-diazepane-1-carboxamide has a molecular weight of 482.36 g/mol, XLogP of 5.13, 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-(4-fluorophenyl)-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 50805027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).