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

C25H26FN5O — CID 50805088

IUPACN-(3,4-dimethylphenyl)-4-(7-fluoropyrrolo[1,2-a]quinoxalin-4-yl)-1,4-diazepane-1-carboxamide
SMILESCc1ccc(NC(=O)N2CCCN(c3nc4cc(F)ccc4n4cccc34)CC2)cc1C
InChIInChI=1S/C25H26FN5O/c1-17-6-8-20(15-18(17)2)27-25(32)30-11-4-10-29(13-14-30)24-23-5-3-12-31(23)22-9-7-19(26)16-21(22)28-24/h3,5-9,12,15-16H,4,10-11,13-14H2,1-2H3,(H,27,32)
InChIKeyJOUQJHHPBJDNQG-UHFFFAOYSA-N
MW431.52 g/mol
LogP4.99
Rot. Bonds2

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

N-(3,4-dimethylphenyl)-4-(7-fluoropyrrolo[1,2-a]quinoxalin-4-yl)-1,4-diazepane-1-carboxamide (PubChem CID 50805088) has the molecular formula C25H26FN5O and a molecular weight of 431.52 g/mol. Its IUPAC name is N-(3,4-dimethylphenyl)-4-(7-fluoropyrrolo[1,2-a]quinoxalin-4-yl)-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound NameN-(3,4-dimethylphenyl)-4-(7-fluoropyrrolo[1,2-a]quinoxalin-4-yl)-1,4-diazepane-1-carboxamide
PubChem CID50805088
Molecular FormulaC25H26FN5O
Molecular Weight431.52 g/mol
Exact Mass431.21
IUPAC NameN-(3,4-dimethylphenyl)-4-(7-fluoropyrrolo[1,2-a]quinoxalin-4-yl)-1,4-diazepane-1-carboxamide
SMILESCc1ccc(NC(=O)N2CCCN(c3nc4cc(F)ccc4n4cccc34)CC2)cc1C
InChIInChI=1S/C25H26FN5O/c1-17-6-8-20(15-18(17)2)27-25(32)30-11-4-10-29(13-14-30)24-23-5-3-12-31(23)22-9-7-19(26)16-21(22)28-24/h3,5-9,12,15-16H,4,10-11,13-14H2,1-2H3,(H,27,32)
InChIKeyJOUQJHHPBJDNQG-UHFFFAOYSA-N
XLogP4.99
TPSA52.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.52
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-(3,4-dimethylphenyl)-4-(7-fluoropyrrolo[1,2-a]quinoxalin-4-yl)-1,4-diazepane-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(7-fluoropyrrolo[1,2-a]quinoxalin-4-yl)-N-(3-methylphenyl)piperazine-1-carboxamide
CID 22581912
4-(7-fluoropyrrolo[1,2-a]quinoxalin-4-yl)-N-phenylpiperazine-1-carboxamide
CID 22581892
4-(7-fluoropyrrolo[1,2-a]quinoxalin-4-yl)-N-methyl-1,4-diazepane-1-carboxamide
CID 50805320
4-(7-bromopyrrolo[1,2-a]quinoxalin-4-yl)-N-(4-fluorophenyl)-1,4-diazepane-1-carboxamide
CID 50805027
4-(7-fluoropyrrolo[1,2-a]quinoxalin-4-yl)-N-(2-methylphenyl)piperazine-1-carboxamide
CID 20876985
N-(3-chlorophenyl)-4-(7-fluoropyrrolo[1,2-a]quinoxalin-4-yl)piperazine-1-carboxamide
CID 22581890
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(7-fluoropyrrolo[1,2-a]quinoxalin-4-yl)piperazine-1-carboxamide
CID 22581923
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-(4-fluorophenyl)piperazine-1-carboxamide
CID 50805291
N-(5-chloro-2-methoxyphenyl)-4-(7-fluoropyrrolo[1,2-a]quinoxalin-4-yl)-1,4-diazepane-1-carboxamide
CID 22581941
N-(3-acetylphenyl)-4-(7-chloropyrrolo[1,2-a]quinoxalin-4-yl)-1,4-diazepane-1-carboxamide
CID 50805054
N-(3-bromophenyl)-4-pyrrolo[1,2-a]quinoxalin-4-yl-1,4-diazepane-1-carboxamide
CID 50805257

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethylphenyl)-4-(7-fluoropyrrolo[1,2-a]quinoxalin-4-yl)-1,4-diazepane-1-carboxamide?
The IUPAC name of N-(3,4-dimethylphenyl)-4-(7-fluoropyrrolo[1,2-a]quinoxalin-4-yl)-1,4-diazepane-1-carboxamide (CID 50805088) is N-(3,4-dimethylphenyl)-4-(7-fluoropyrrolo[1,2-a]quinoxalin-4-yl)-1,4-diazepane-1-carboxamide.
What is the SMILES notation for N-(3,4-dimethylphenyl)-4-(7-fluoropyrrolo[1,2-a]quinoxalin-4-yl)-1,4-diazepane-1-carboxamide?
The canonical SMILES for N-(3,4-dimethylphenyl)-4-(7-fluoropyrrolo[1,2-a]quinoxalin-4-yl)-1,4-diazepane-1-carboxamide is Cc1ccc(NC(=O)N2CCCN(c3nc4cc(F)ccc4n4cccc34)CC2)cc1C.
What is the InChIKey of N-(3,4-dimethylphenyl)-4-(7-fluoropyrrolo[1,2-a]quinoxalin-4-yl)-1,4-diazepane-1-carboxamide?
The InChIKey is JOUQJHHPBJDNQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN5O/c1-17-6-8-20(15-18(17)2)27-25(32)30-11-4-10-29(13-14-30)24-23-5-3-12-31(23)22-9-7-19(26)16-21(22)28-24/h3,5-9,12,15-16H,4,10-11,13-14H2,1-2H3,(H,27,32).
What are the key properties of N-(3,4-dimethylphenyl)-4-(7-fluoropyrrolo[1,2-a]quinoxalin-4-yl)-1,4-diazepane-1-carboxamide?
N-(3,4-dimethylphenyl)-4-(7-fluoropyrrolo[1,2-a]quinoxalin-4-yl)-1,4-diazepane-1-carboxamide has a molecular weight of 431.52 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-(3,4-dimethylphenyl)-4-(7-fluoropyrrolo[1,2-a]quinoxalin-4-yl)-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 50805088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).