ethyl 3-[4-(2-chloropyridine-3-carbonyl)-1,4-diazepan-1-yl]quinoxaline-2-carboxylate

C22H22ClN5O3 — CID 46093128

IUPACethyl 3-[4-(2-chloropyridine-3-carbonyl)-1,4-diazepan-1-yl]quinoxaline-2-carboxylate
SMILESCCOC(=O)c1nc2ccccc2nc1N1CCCN(C(=O)c2cccnc2Cl)CC1
InChIInChI=1S/C22H22ClN5O3/c1-2-31-22(30)18-20(26-17-9-4-3-8-16(17)25-18)27-11-6-12-28(14-13-27)21(29)15-7-5-10-24-19(15)23/h3-5,7-10H,2,6,11-14H2,1H3
InChIKeyYGADLFIPFGURSG-UHFFFAOYSA-N
MW439.90 g/mol
LogP3.21
Rot. Bonds4

About ethyl 3-[4-(2-chloropyridine-3-carbonyl)-1,4-diazepan-1-yl]quinoxaline-2-carboxylate

ethyl 3-[4-(2-chloropyridine-3-carbonyl)-1,4-diazepan-1-yl]quinoxaline-2-carboxylate (PubChem CID 46093128) has the molecular formula C22H22ClN5O3 and a molecular weight of 439.90 g/mol. Its IUPAC name is ethyl 3-[4-(2-chloropyridine-3-carbonyl)-1,4-diazepan-1-yl]quinoxaline-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-[4-(2-chloropyridine-3-carbonyl)-1,4-diazepan-1-yl]quinoxaline-2-carboxylate
PubChem CID46093128
Molecular FormulaC22H22ClN5O3
Molecular Weight439.90 g/mol
Exact Mass439.14
IUPAC Nameethyl 3-[4-(2-chloropyridine-3-carbonyl)-1,4-diazepan-1-yl]quinoxaline-2-carboxylate
SMILESCCOC(=O)c1nc2ccccc2nc1N1CCCN(C(=O)c2cccnc2Cl)CC1
InChIInChI=1S/C22H22ClN5O3/c1-2-31-22(30)18-20(26-17-9-4-3-8-16(17)25-18)27-11-6-12-28(14-13-27)21(29)15-7-5-10-24-19(15)23/h3-5,7-10H,2,6,11-14H2,1H3
InChIKeyYGADLFIPFGURSG-UHFFFAOYSA-N
XLogP3.21
TPSA88.52 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.90
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze ethyl 3-[4-(2-chloropyridine-3-carbonyl)-1,4-diazepan-1-yl]quinoxaline-2-carboxylate 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

ethyl 6,7-dichloro-3-[4-(2-chloropyridine-3-carbonyl)-1,4-diazepan-1-yl]quinoxaline-2-carboxylate
CID 46093613
ethyl 3-[4-[(2R)-2-chloropropanoyl]-1,4-diazepan-1-yl]quinoxaline-2-carboxylate
CID 92760525
ethyl 6,7-dimethyl-3-[4-(2-methylbenzoyl)piperazin-1-yl]quinoxaline-2-carboxylate
CID 46093032
ethyl 3-[4-(1-phenyl-5-propylpyrazole-4-carbonyl)-1,4-diazepan-1-yl]quinoxaline-2-carboxylate
CID 46093123
ethyl 3-[4-(5-bromopyridine-3-carbonyl)piperazin-1-yl]quinoxaline-2-carboxylate
CID 46093589
ethyl 4-(2-pyrrolidin-1-ylpyridine-3-carbonyl)piperazine-1-carboxylate
CID 84574983
ethyl 3-[4-(4-methoxyphenyl)piperazin-1-yl]quinoxaline-2-carboxylate
CID 50765029
ethyl 6,7-dichloro-3-[4-(3-methylbut-2-enoyl)-1,4-diazepan-1-yl]quinoxaline-2-carboxylate
CID 46093173
ethyl 3-[4-[(2S)-2-acetyloxypropanoyl]-1,4-diazepan-1-yl]-6,7-dichloroquinoxaline-2-carboxylate
CID 46093191
ethyl 2-[4-(thiophene-2-carbonyl)-1,4-diazepan-1-yl]pyridine-3-carboxylate
CID 133471014
ethyl 3-[4-(2-acetyloxy-2-methylpropanoyl)-1,4-diazepan-1-yl]-6,7-dichloroquinoxaline-2-carboxylate
CID 46093188
ethyl 6,7-dichloro-3-[4-(2-phenoxyacetyl)piperazin-1-yl]quinoxaline-2-carboxylate
CID 46093093

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-(2-chloropyridine-3-carbonyl)-1,4-diazepan-1-yl]quinoxaline-2-carboxylate?
The IUPAC name of ethyl 3-[4-(2-chloropyridine-3-carbonyl)-1,4-diazepan-1-yl]quinoxaline-2-carboxylate (CID 46093128) is ethyl 3-[4-(2-chloropyridine-3-carbonyl)-1,4-diazepan-1-yl]quinoxaline-2-carboxylate.
What is the SMILES notation for ethyl 3-[4-(2-chloropyridine-3-carbonyl)-1,4-diazepan-1-yl]quinoxaline-2-carboxylate?
The canonical SMILES for ethyl 3-[4-(2-chloropyridine-3-carbonyl)-1,4-diazepan-1-yl]quinoxaline-2-carboxylate is CCOC(=O)c1nc2ccccc2nc1N1CCCN(C(=O)c2cccnc2Cl)CC1.
What is the InChIKey of ethyl 3-[4-(2-chloropyridine-3-carbonyl)-1,4-diazepan-1-yl]quinoxaline-2-carboxylate?
The InChIKey is YGADLFIPFGURSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN5O3/c1-2-31-22(30)18-20(26-17-9-4-3-8-16(17)25-18)27-11-6-12-28(14-13-27)21(29)15-7-5-10-24-19(15)23/h3-5,7-10H,2,6,11-14H2,1H3.
What are the key properties of ethyl 3-[4-(2-chloropyridine-3-carbonyl)-1,4-diazepan-1-yl]quinoxaline-2-carboxylate?
ethyl 3-[4-(2-chloropyridine-3-carbonyl)-1,4-diazepan-1-yl]quinoxaline-2-carboxylate has a molecular weight of 439.90 g/mol, XLogP of 3.21, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-(2-chloropyridine-3-carbonyl)-1,4-diazepan-1-yl]quinoxaline-2-carboxylate is sourced from PubChem (CID 46093128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).