ethyl 3-[4-[(2R)-2-chloropropanoyl]-1,4-diazepan-1-yl]quinoxaline-2-carboxylate

C19H23ClN4O3 — CID 92760525

IUPACethyl 3-[4-[(2R)-2-chloropropanoyl]-1,4-diazepan-1-yl]quinoxaline-2-carboxylate
SMILESCCOC(=O)c1nc2ccccc2nc1N1CCCN(C(=O)[C@@H](C)Cl)CC1
InChIInChI=1S/C19H23ClN4O3/c1-3-27-19(26)16-17(22-15-8-5-4-7-14(15)21-16)23-9-6-10-24(12-11-23)18(25)13(2)20/h4-5,7-8,13H,3,6,9-12H2,1-2H3/t13-/m1/s1
InChIKeyTZBIVEDEZWCFOH-CYBMUJFWSA-N
MW390.87 g/mol
LogP2.47
Rot. Bonds4

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

ethyl 3-[4-[(2R)-2-chloropropanoyl]-1,4-diazepan-1-yl]quinoxaline-2-carboxylate (PubChem CID 92760525) has the molecular formula C19H23ClN4O3 and a molecular weight of 390.87 g/mol. Its IUPAC name is ethyl 3-[4-[(2R)-2-chloropropanoyl]-1,4-diazepan-1-yl]quinoxaline-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-[4-[(2R)-2-chloropropanoyl]-1,4-diazepan-1-yl]quinoxaline-2-carboxylate
PubChem CID92760525
Molecular FormulaC19H23ClN4O3
Molecular Weight390.87 g/mol
Exact Mass390.15
IUPAC Nameethyl 3-[4-[(2R)-2-chloropropanoyl]-1,4-diazepan-1-yl]quinoxaline-2-carboxylate
SMILESCCOC(=O)c1nc2ccccc2nc1N1CCCN(C(=O)[C@@H](C)Cl)CC1
InChIInChI=1S/C19H23ClN4O3/c1-3-27-19(26)16-17(22-15-8-5-4-7-14(15)21-16)23-9-6-10-24(12-11-23)18(25)13(2)20/h4-5,7-8,13H,3,6,9-12H2,1-2H3/t13-/m1/s1
InChIKeyTZBIVEDEZWCFOH-CYBMUJFWSA-N
XLogP2.47
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.87
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-[4-(2-chloropyridine-3-carbonyl)-1,4-diazepan-1-yl]quinoxaline-2-carboxylate
CID 46093128
ethyl 3-[4-[(2S)-2-acetyloxypropanoyl]-1,4-diazepan-1-yl]-6,7-dichloroquinoxaline-2-carboxylate
CID 46093191
ethyl 6,7-dichloro-3-[4-[(2S)-2-methylbutanoyl]piperazin-1-yl]quinoxaline-2-carboxylate
CID 92762178
ethyl 3-[4-(2,6-difluorophenyl)sulfonyl-1,4-diazepan-1-yl]quinoxaline-2-carboxylate
CID 46093772
ethyl 3-[4-(4-methoxyphenyl)piperazin-1-yl]quinoxaline-2-carboxylate
CID 50765029
ethyl 6,7-dichloro-3-[4-(2-chloropyridine-3-carbonyl)-1,4-diazepan-1-yl]quinoxaline-2-carboxylate
CID 46093613
ethyl 3-[4-(1-phenyl-5-propylpyrazole-4-carbonyl)-1,4-diazepan-1-yl]quinoxaline-2-carboxylate
CID 46093123
ethyl 3-[4-(2,4-dimethylphenyl)piperazin-1-yl]quinoxaline-2-carboxylate
CID 50764980
ethyl 3-[4-(2,3,4,5,6-pentafluorophenyl)sulfonylpiperazin-1-yl]quinoxaline-2-carboxylate
CID 46093651
ethyl 6,7-dichloro-3-[4-(3-methylbut-2-enoyl)-1,4-diazepan-1-yl]quinoxaline-2-carboxylate
CID 46093173
ethyl 3-[4-(5-bromopyridine-3-carbonyl)piperazin-1-yl]quinoxaline-2-carboxylate
CID 46093589
ethyl 3-[4-(2-acetyloxy-2-methylpropanoyl)-1,4-diazepan-1-yl]-6,7-dichloroquinoxaline-2-carboxylate
CID 46093188

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-[(2R)-2-chloropropanoyl]-1,4-diazepan-1-yl]quinoxaline-2-carboxylate?
The IUPAC name of ethyl 3-[4-[(2R)-2-chloropropanoyl]-1,4-diazepan-1-yl]quinoxaline-2-carboxylate (CID 92760525) is ethyl 3-[4-[(2R)-2-chloropropanoyl]-1,4-diazepan-1-yl]quinoxaline-2-carboxylate.
What is the SMILES notation for ethyl 3-[4-[(2R)-2-chloropropanoyl]-1,4-diazepan-1-yl]quinoxaline-2-carboxylate?
The canonical SMILES for ethyl 3-[4-[(2R)-2-chloropropanoyl]-1,4-diazepan-1-yl]quinoxaline-2-carboxylate is CCOC(=O)c1nc2ccccc2nc1N1CCCN(C(=O)[C@@H](C)Cl)CC1.
What is the InChIKey of ethyl 3-[4-[(2R)-2-chloropropanoyl]-1,4-diazepan-1-yl]quinoxaline-2-carboxylate?
The InChIKey is TZBIVEDEZWCFOH-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H23ClN4O3/c1-3-27-19(26)16-17(22-15-8-5-4-7-14(15)21-16)23-9-6-10-24(12-11-23)18(25)13(2)20/h4-5,7-8,13H,3,6,9-12H2,1-2H3/t13-/m1/s1.
What are the key properties of ethyl 3-[4-[(2R)-2-chloropropanoyl]-1,4-diazepan-1-yl]quinoxaline-2-carboxylate?
ethyl 3-[4-[(2R)-2-chloropropanoyl]-1,4-diazepan-1-yl]quinoxaline-2-carboxylate has a molecular weight of 390.87 g/mol, XLogP of 2.47, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-[(2R)-2-chloropropanoyl]-1,4-diazepan-1-yl]quinoxaline-2-carboxylate is sourced from PubChem (CID 92760525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).