[(2R)-oxolan-2-yl]methyl 3-(3-chloro-4-fluoroanilino)quinoxaline-2-carboxylate

C20H17ClFN3O3 — CID 94070055

IUPAC[(2R)-oxolan-2-yl]methyl 3-(3-chloro-4-fluoroanilino)quinoxaline-2-carboxylate
SMILESO=C(OC[C@H]1CCCO1)c1nc2ccccc2nc1Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C20H17ClFN3O3/c21-14-10-12(7-8-15(14)22)23-19-18(20(26)28-11-13-4-3-9-27-13)24-16-5-1-2-6-17(16)25-19/h1-2,5-8,10,13H,3-4,9,11H2,(H,23,25)/t13-/m1/s1
InChIKeyIGUSXHCVIRMKKN-CYBMUJFWSA-N
MW401.83 g/mol
LogP4.50
Rot. Bonds5

About [(2R)-oxolan-2-yl]methyl 3-(3-chloro-4-fluoroanilino)quinoxaline-2-carboxylate

[(2R)-oxolan-2-yl]methyl 3-(3-chloro-4-fluoroanilino)quinoxaline-2-carboxylate (PubChem CID 94070055) has the molecular formula C20H17ClFN3O3 and a molecular weight of 401.83 g/mol. Its IUPAC name is [(2R)-oxolan-2-yl]methyl 3-(3-chloro-4-fluoroanilino)quinoxaline-2-carboxylate.

Molecular Properties

Compound Name[(2R)-oxolan-2-yl]methyl 3-(3-chloro-4-fluoroanilino)quinoxaline-2-carboxylate
PubChem CID94070055
Molecular FormulaC20H17ClFN3O3
Molecular Weight401.83 g/mol
Exact Mass401.09
IUPAC Name[(2R)-oxolan-2-yl]methyl 3-(3-chloro-4-fluoroanilino)quinoxaline-2-carboxylate
SMILESO=C(OC[C@H]1CCCO1)c1nc2ccccc2nc1Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C20H17ClFN3O3/c21-14-10-12(7-8-15(14)22)23-19-18(20(26)28-11-13-4-3-9-27-13)24-16-5-1-2-6-17(16)25-19/h1-2,5-8,10,13H,3-4,9,11H2,(H,23,25)/t13-/m1/s1
InChIKeyIGUSXHCVIRMKKN-CYBMUJFWSA-N
XLogP4.50
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.83
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(2R)-oxolan-2-yl]methyl 3-(3-chloro-4-fluoroanilino)quinoxaline-2-carboxylate with MolForge

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Related Compounds

oxolan-2-ylmethyl 3-(3,4-dimethylanilino)quinoxaline-2-carboxylate
CID 50820793
ethyl 3-(3-chloro-4-fluoroanilino)quinoxaline-2-carboxylate
CID 50764986
[(2R)-oxolan-2-yl]methyl 3-(2,4-dimethylanilino)quinoxaline-2-carboxylate
CID 94070043
[(2S)-oxolan-2-yl]methyl 3-(2,4-dimethoxyanilino)quinoxaline-2-carboxylate
CID 94070056
[(2R)-oxolan-2-yl]methyl 3-(2-ethoxyanilino)quinoxaline-2-carboxylate
CID 94090855
ethyl 3-(3,4-difluoroanilino)quinoxaline-2-carboxylate
CID 50764897
4-N-(3-chloro-4-fluorophenyl)-7-[[(2S)-oxolan-2-yl]methoxy]quinazoline-4,6-diamine
CID 66936744
3-chloro-4-fluoro-N-[2-(oxolan-2-yl)ethyl]aniline
CID 78925566
3-N-(3-chloro-4-fluorophenyl)quinoxaline-2,3-diamine
CID 102983660
oxolan-2-ylmethyl 5-acetamido-2-fluorobenzoate
CID 60568275
oxolan-2-ylmethyl 2,6-dichloropyridine-4-carboxylate
CID 63841492
oxolan-2-ylmethyl 2-fluoro-5-sulfanylbenzoate
CID 107018460

Frequently Asked Questions

What is the IUPAC name of [(2R)-oxolan-2-yl]methyl 3-(3-chloro-4-fluoroanilino)quinoxaline-2-carboxylate?
The IUPAC name of [(2R)-oxolan-2-yl]methyl 3-(3-chloro-4-fluoroanilino)quinoxaline-2-carboxylate (CID 94070055) is [(2R)-oxolan-2-yl]methyl 3-(3-chloro-4-fluoroanilino)quinoxaline-2-carboxylate.
What is the SMILES notation for [(2R)-oxolan-2-yl]methyl 3-(3-chloro-4-fluoroanilino)quinoxaline-2-carboxylate?
The canonical SMILES for [(2R)-oxolan-2-yl]methyl 3-(3-chloro-4-fluoroanilino)quinoxaline-2-carboxylate is O=C(OC[C@H]1CCCO1)c1nc2ccccc2nc1Nc1ccc(F)c(Cl)c1.
What is the InChIKey of [(2R)-oxolan-2-yl]methyl 3-(3-chloro-4-fluoroanilino)quinoxaline-2-carboxylate?
The InChIKey is IGUSXHCVIRMKKN-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H17ClFN3O3/c21-14-10-12(7-8-15(14)22)23-19-18(20(26)28-11-13-4-3-9-27-13)24-16-5-1-2-6-17(16)25-19/h1-2,5-8,10,13H,3-4,9,11H2,(H,23,25)/t13-/m1/s1.
What are the key properties of [(2R)-oxolan-2-yl]methyl 3-(3-chloro-4-fluoroanilino)quinoxaline-2-carboxylate?
[(2R)-oxolan-2-yl]methyl 3-(3-chloro-4-fluoroanilino)quinoxaline-2-carboxylate has a molecular weight of 401.83 g/mol, XLogP of 4.50, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-oxolan-2-yl]methyl 3-(3-chloro-4-fluoroanilino)quinoxaline-2-carboxylate is sourced from PubChem (CID 94070055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).