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

C25H24ClN5O2 — CID 50805054

IUPACN-(3-acetylphenyl)-4-(7-chloropyrrolo[1,2-a]quinoxalin-4-yl)-1,4-diazepane-1-carboxamide
SMILESCC(=O)c1cccc(NC(=O)N2CCCN(c3nc4cc(Cl)ccc4n4cccc34)CC2)c1
InChIInChI=1S/C25H24ClN5O2/c1-17(32)18-5-2-6-20(15-18)27-25(33)30-11-4-10-29(13-14-30)24-23-7-3-12-31(23)22-9-8-19(26)16-21(22)28-24/h2-3,5-9,12,15-16H,4,10-11,13-14H2,1H3,(H,27,33)
InChIKeyGHVBBPMOBWBFNJ-UHFFFAOYSA-N
MW461.95 g/mol
LogP5.09
Rot. Bonds3

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

N-(3-acetylphenyl)-4-(7-chloropyrrolo[1,2-a]quinoxalin-4-yl)-1,4-diazepane-1-carboxamide (PubChem CID 50805054) has the molecular formula C25H24ClN5O2 and a molecular weight of 461.95 g/mol. Its IUPAC name is N-(3-acetylphenyl)-4-(7-chloropyrrolo[1,2-a]quinoxalin-4-yl)-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound NameN-(3-acetylphenyl)-4-(7-chloropyrrolo[1,2-a]quinoxalin-4-yl)-1,4-diazepane-1-carboxamide
PubChem CID50805054
Molecular FormulaC25H24ClN5O2
Molecular Weight461.95 g/mol
Exact Mass461.16
IUPAC NameN-(3-acetylphenyl)-4-(7-chloropyrrolo[1,2-a]quinoxalin-4-yl)-1,4-diazepane-1-carboxamide
SMILESCC(=O)c1cccc(NC(=O)N2CCCN(c3nc4cc(Cl)ccc4n4cccc34)CC2)c1
InChIInChI=1S/C25H24ClN5O2/c1-17(32)18-5-2-6-20(15-18)27-25(33)30-11-4-10-29(13-14-30)24-23-7-3-12-31(23)22-9-8-19(26)16-21(22)28-24/h2-3,5-9,12,15-16H,4,10-11,13-14H2,1H3,(H,27,33)
InChIKeyGHVBBPMOBWBFNJ-UHFFFAOYSA-N
XLogP5.09
TPSA69.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.95
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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
N-(3-chlorophenyl)-4-(7-fluoropyrrolo[1,2-a]quinoxalin-4-yl)piperazine-1-carboxamide
CID 22581890
N-(3-bromophenyl)-4-pyrrolo[1,2-a]quinoxalin-4-yl-1,4-diazepane-1-carboxamide
CID 50805257
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-(3-methylphenyl)piperazine-1-carboxamide
CID 22581912
N-(3,4-dimethylphenyl)-4-(7-fluoropyrrolo[1,2-a]quinoxalin-4-yl)-1,4-diazepane-1-carboxamide
CID 50805088
N-(5-chloro-2-methoxyphenyl)-4-(7-fluoropyrrolo[1,2-a]quinoxalin-4-yl)-1,4-diazepane-1-carboxamide
CID 22581941
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)-1,4-diazepane-1-carboxamide
CID 50805283
4-(7-bromopyrrolo[1,2-a]quinoxalin-4-yl)-N-(4-fluorophenyl)-1,4-diazepane-1-carboxamide
CID 50805027
[4-(7-chloropyrrolo[1,2-a]quinoxalin-4-yl)-1,4-diazepan-1-yl]-(furan-2-yl)methanone
CID 46259650

Frequently Asked Questions

What is the IUPAC name of N-(3-acetylphenyl)-4-(7-chloropyrrolo[1,2-a]quinoxalin-4-yl)-1,4-diazepane-1-carboxamide?
The IUPAC name of N-(3-acetylphenyl)-4-(7-chloropyrrolo[1,2-a]quinoxalin-4-yl)-1,4-diazepane-1-carboxamide (CID 50805054) is N-(3-acetylphenyl)-4-(7-chloropyrrolo[1,2-a]quinoxalin-4-yl)-1,4-diazepane-1-carboxamide.
What is the SMILES notation for N-(3-acetylphenyl)-4-(7-chloropyrrolo[1,2-a]quinoxalin-4-yl)-1,4-diazepane-1-carboxamide?
The canonical SMILES for N-(3-acetylphenyl)-4-(7-chloropyrrolo[1,2-a]quinoxalin-4-yl)-1,4-diazepane-1-carboxamide is CC(=O)c1cccc(NC(=O)N2CCCN(c3nc4cc(Cl)ccc4n4cccc34)CC2)c1.
What is the InChIKey of N-(3-acetylphenyl)-4-(7-chloropyrrolo[1,2-a]quinoxalin-4-yl)-1,4-diazepane-1-carboxamide?
The InChIKey is GHVBBPMOBWBFNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClN5O2/c1-17(32)18-5-2-6-20(15-18)27-25(33)30-11-4-10-29(13-14-30)24-23-7-3-12-31(23)22-9-8-19(26)16-21(22)28-24/h2-3,5-9,12,15-16H,4,10-11,13-14H2,1H3,(H,27,33).
What are the key properties of N-(3-acetylphenyl)-4-(7-chloropyrrolo[1,2-a]quinoxalin-4-yl)-1,4-diazepane-1-carboxamide?
N-(3-acetylphenyl)-4-(7-chloropyrrolo[1,2-a]quinoxalin-4-yl)-1,4-diazepane-1-carboxamide has a molecular weight of 461.95 g/mol, XLogP of 5.09, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-acetylphenyl)-4-(7-chloropyrrolo[1,2-a]quinoxalin-4-yl)-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 50805054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).