[2-(difluoromethoxy)phenyl]methyl 4-oxo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-7-carboxylate

C20H18F2N2O4 — CID 18280977

IUPAC[2-(difluoromethoxy)phenyl]methyl 4-oxo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-7-carboxylate
SMILESO=C(OCc1ccccc1OC(F)F)c1ccc2c(c1)NC(=O)C1CCCN21
InChIInChI=1S/C20H18F2N2O4/c21-20(22)28-17-6-2-1-4-13(17)11-27-19(26)12-7-8-15-14(10-12)23-18(25)16-5-3-9-24(15)16/h1-2,4,6-8,10,16,20H,3,5,9,11H2,(H,23,25)
InChIKeyVXVJHFZCWIKNTF-UHFFFAOYSA-N
MW388.37 g/mol
LogP3.57
Rot. Bonds5

About [2-(difluoromethoxy)phenyl]methyl 4-oxo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-7-carboxylate

[2-(difluoromethoxy)phenyl]methyl 4-oxo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-7-carboxylate (PubChem CID 18280977) has the molecular formula C20H18F2N2O4 and a molecular weight of 388.37 g/mol. Its IUPAC name is [2-(difluoromethoxy)phenyl]methyl 4-oxo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-7-carboxylate.

Molecular Properties

Compound Name[2-(difluoromethoxy)phenyl]methyl 4-oxo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-7-carboxylate
PubChem CID18280977
Molecular FormulaC20H18F2N2O4
Molecular Weight388.37 g/mol
Exact Mass388.12
IUPAC Name[2-(difluoromethoxy)phenyl]methyl 4-oxo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-7-carboxylate
SMILESO=C(OCc1ccccc1OC(F)F)c1ccc2c(c1)NC(=O)C1CCCN21
InChIInChI=1S/C20H18F2N2O4/c21-20(22)28-17-6-2-1-4-13(17)11-27-19(26)12-7-8-15-14(10-12)23-18(25)16-5-3-9-24(15)16/h1-2,4,6-8,10,16,20H,3,5,9,11H2,(H,23,25)
InChIKeyVXVJHFZCWIKNTF-UHFFFAOYSA-N
XLogP3.57
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.37
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3,5-dimethyl-1,2-oxazol-4-yl)methyl 4-oxo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-7-carboxylate
CID 18171548
(4-ethoxycarbonylphenyl) (3aS)-4-oxo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-7-carboxylate
CID 9455699
[2-(3,4-dimethylanilino)-2-oxoethyl] 4-oxo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-7-carboxylate
CID 2999744
[2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] (3aR)-4-oxo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-7-carboxylate
CID 11923869
2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-4-one
CID 3127917
N-benzyl-6-oxo-5,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxaline-3-carboxamide
CID 46349889
N-[(4-fluorophenyl)methyl]-6-oxo-5,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxaline-3-carboxamide
CID 46349902
6-oxo-N-(3-phenylpropyl)-5,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxaline-3-carboxamide
CID 46349894
(3aS)-N-(3-acetamidophenyl)-4-oxo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-7-carboxamide
CID 25346744
(6aR)-6-oxo-N-(3-propan-2-yloxypropyl)-5,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxaline-3-carboxamide
CID 92726267
(3aS)-N-(2-benzylsulfanylethyl)-4-oxo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-7-carboxamide
CID 9490303
N-cycloheptyl-6-oxo-5,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxaline-3-carboxamide
CID 46349891

Frequently Asked Questions

What is the IUPAC name of [2-(difluoromethoxy)phenyl]methyl 4-oxo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-7-carboxylate?
The IUPAC name of [2-(difluoromethoxy)phenyl]methyl 4-oxo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-7-carboxylate (CID 18280977) is [2-(difluoromethoxy)phenyl]methyl 4-oxo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-7-carboxylate.
What is the SMILES notation for [2-(difluoromethoxy)phenyl]methyl 4-oxo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-7-carboxylate?
The canonical SMILES for [2-(difluoromethoxy)phenyl]methyl 4-oxo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-7-carboxylate is O=C(OCc1ccccc1OC(F)F)c1ccc2c(c1)NC(=O)C1CCCN21.
What is the InChIKey of [2-(difluoromethoxy)phenyl]methyl 4-oxo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-7-carboxylate?
The InChIKey is VXVJHFZCWIKNTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F2N2O4/c21-20(22)28-17-6-2-1-4-13(17)11-27-19(26)12-7-8-15-14(10-12)23-18(25)16-5-3-9-24(15)16/h1-2,4,6-8,10,16,20H,3,5,9,11H2,(H,23,25).
What are the key properties of [2-(difluoromethoxy)phenyl]methyl 4-oxo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-7-carboxylate?
[2-(difluoromethoxy)phenyl]methyl 4-oxo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-7-carboxylate has a molecular weight of 388.37 g/mol, XLogP of 3.57, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(difluoromethoxy)phenyl]methyl 4-oxo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-7-carboxylate is sourced from PubChem (CID 18280977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).