[(2R)-1-(azepan-1-yl)-1-oxopropan-2-yl] 1-ethyl-3-methyl-2-oxoquinoxaline-6-carboxylate

C21H27N3O4 — CID 9064863

IUPAC[(2R)-1-(azepan-1-yl)-1-oxopropan-2-yl] 1-ethyl-3-methyl-2-oxoquinoxaline-6-carboxylate
SMILESCCn1c(=O)c(C)nc2cc(C(=O)O[C@H](C)C(=O)N3CCCCCC3)ccc21
InChIInChI=1S/C21H27N3O4/c1-4-24-18-10-9-16(13-17(18)22-14(2)19(24)25)21(27)28-15(3)20(26)23-11-7-5-6-8-12-23/h9-10,13,15H,4-8,11-12H2,1-3H3/t15-/m1/s1
InChIKeyVVZBVPYDIAKYPF-OAHLLOKOSA-N
MW385.46 g/mol
LogP2.67
Rot. Bonds4

About [(2R)-1-(azepan-1-yl)-1-oxopropan-2-yl] 1-ethyl-3-methyl-2-oxoquinoxaline-6-carboxylate

[(2R)-1-(azepan-1-yl)-1-oxopropan-2-yl] 1-ethyl-3-methyl-2-oxoquinoxaline-6-carboxylate (PubChem CID 9064863) has the molecular formula C21H27N3O4 and a molecular weight of 385.46 g/mol. Its IUPAC name is [(2R)-1-(azepan-1-yl)-1-oxopropan-2-yl] 1-ethyl-3-methyl-2-oxoquinoxaline-6-carboxylate.

Molecular Properties

Compound Name[(2R)-1-(azepan-1-yl)-1-oxopropan-2-yl] 1-ethyl-3-methyl-2-oxoquinoxaline-6-carboxylate
PubChem CID9064863
Molecular FormulaC21H27N3O4
Molecular Weight385.46 g/mol
Exact Mass385.20
IUPAC Name[(2R)-1-(azepan-1-yl)-1-oxopropan-2-yl] 1-ethyl-3-methyl-2-oxoquinoxaline-6-carboxylate
SMILESCCn1c(=O)c(C)nc2cc(C(=O)O[C@H](C)C(=O)N3CCCCCC3)ccc21
InChIInChI=1S/C21H27N3O4/c1-4-24-18-10-9-16(13-17(18)22-14(2)19(24)25)21(27)28-15(3)20(26)23-11-7-5-6-8-12-23/h9-10,13,15H,4-8,11-12H2,1-3H3/t15-/m1/s1
InChIKeyVVZBVPYDIAKYPF-OAHLLOKOSA-N
XLogP2.67
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(2R)-1-(azepan-1-yl)-1-oxopropan-2-yl] 1-ethyl-3-methyl-2-oxoquinoxaline-6-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

3-oxobutan-2-yl 1-ethyl-3-methyl-2-oxoquinoxaline-6-carboxylate
CID 46819421
[(2S)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 1-ethyl-3-methyl-2-oxoquinoxaline-6-carboxylate
CID 11920380
[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 1-ethyl-3-methyl-2-oxoquinoxaline-6-carboxylate
CID 8673807
[(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl] 1-ethyl-3-methyl-2-oxoquinoxaline-6-carboxylate
CID 8696816
[(2S)-1-(2-methylpropylamino)-1-oxopropan-2-yl] 1-ethyl-3-methyl-2-oxoquinoxaline-6-carboxylate
CID 9064796
[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] 1-ethyl-3-methyl-2-oxoquinoxaline-6-carboxylate
CID 7990878
1-ethyl-3-methyl-2-oxoquinoxaline-6-carboxylic acid
CID 4962182
[(2S)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl] 1-ethyl-3-methyl-2-oxoquinoxaline-6-carboxylate
CID 9064857
[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 1-ethyl-3-methyl-2-oxoquinoxaline-6-carboxylate
CID 8673790
[(2R)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 1-ethyl-3-methyl-2-oxoquinoxaline-6-carboxylate
CID 9064834
[1-oxo-1-(2-phenylanilino)propan-2-yl] 1-ethyl-3-methyl-2-oxoquinoxaline-6-carboxylate
CID 43030602
[(2S)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 1-ethyl-3-methyl-2-oxoquinoxaline-6-carboxylate
CID 40984784

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(azepan-1-yl)-1-oxopropan-2-yl] 1-ethyl-3-methyl-2-oxoquinoxaline-6-carboxylate?
The IUPAC name of [(2R)-1-(azepan-1-yl)-1-oxopropan-2-yl] 1-ethyl-3-methyl-2-oxoquinoxaline-6-carboxylate (CID 9064863) is [(2R)-1-(azepan-1-yl)-1-oxopropan-2-yl] 1-ethyl-3-methyl-2-oxoquinoxaline-6-carboxylate.
What is the SMILES notation for [(2R)-1-(azepan-1-yl)-1-oxopropan-2-yl] 1-ethyl-3-methyl-2-oxoquinoxaline-6-carboxylate?
The canonical SMILES for [(2R)-1-(azepan-1-yl)-1-oxopropan-2-yl] 1-ethyl-3-methyl-2-oxoquinoxaline-6-carboxylate is CCn1c(=O)c(C)nc2cc(C(=O)O[C@H](C)C(=O)N3CCCCCC3)ccc21.
What is the InChIKey of [(2R)-1-(azepan-1-yl)-1-oxopropan-2-yl] 1-ethyl-3-methyl-2-oxoquinoxaline-6-carboxylate?
The InChIKey is VVZBVPYDIAKYPF-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H27N3O4/c1-4-24-18-10-9-16(13-17(18)22-14(2)19(24)25)21(27)28-15(3)20(26)23-11-7-5-6-8-12-23/h9-10,13,15H,4-8,11-12H2,1-3H3/t15-/m1/s1.
What are the key properties of [(2R)-1-(azepan-1-yl)-1-oxopropan-2-yl] 1-ethyl-3-methyl-2-oxoquinoxaline-6-carboxylate?
[(2R)-1-(azepan-1-yl)-1-oxopropan-2-yl] 1-ethyl-3-methyl-2-oxoquinoxaline-6-carboxylate has a molecular weight of 385.46 g/mol, XLogP of 2.67, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(azepan-1-yl)-1-oxopropan-2-yl] 1-ethyl-3-methyl-2-oxoquinoxaline-6-carboxylate is sourced from PubChem (CID 9064863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).