ethyl 2-[(3,4-difluorophenyl)methyl]-8-hydroxy-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazine-7-carboxylate

C17H16F2N2O4 — CID 3011077

IUPACethyl 2-[(3,4-difluorophenyl)methyl]-8-hydroxy-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazine-7-carboxylate
SMILESCCOC(=O)c1cn2c(c1O)C(=O)N(Cc1ccc(F)c(F)c1)CC2
InChIInChI=1S/C17H16F2N2O4/c1-2-25-17(24)11-9-20-5-6-21(16(23)14(20)15(11)22)8-10-3-4-12(18)13(19)7-10/h3-4,7,9,22H,2,5-6,8H2,1H3
InChIKeyOXILWISSMNSQAX-UHFFFAOYSA-N
MW350.32 g/mol
LogP2.30
Rot. Bonds4

About ethyl 2-[(3,4-difluorophenyl)methyl]-8-hydroxy-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazine-7-carboxylate

ethyl 2-[(3,4-difluorophenyl)methyl]-8-hydroxy-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazine-7-carboxylate (PubChem CID 3011077) has the molecular formula C17H16F2N2O4 and a molecular weight of 350.32 g/mol. Its IUPAC name is ethyl 2-[(3,4-difluorophenyl)methyl]-8-hydroxy-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazine-7-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(3,4-difluorophenyl)methyl]-8-hydroxy-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazine-7-carboxylate
PubChem CID3011077
Molecular FormulaC17H16F2N2O4
Molecular Weight350.32 g/mol
Exact Mass350.11
IUPAC Nameethyl 2-[(3,4-difluorophenyl)methyl]-8-hydroxy-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazine-7-carboxylate
SMILESCCOC(=O)c1cn2c(c1O)C(=O)N(Cc1ccc(F)c(F)c1)CC2
InChIInChI=1S/C17H16F2N2O4/c1-2-25-17(24)11-9-20-5-6-21(16(23)14(20)15(11)22)8-10-3-4-12(18)13(19)7-10/h3-4,7,9,22H,2,5-6,8H2,1H3
InChIKeyOXILWISSMNSQAX-UHFFFAOYSA-N
XLogP2.30
TPSA71.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.32
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3,4-difluorophenyl)methyl]-8-hydroxy-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazine-7-carboxylate?
The IUPAC name of ethyl 2-[(3,4-difluorophenyl)methyl]-8-hydroxy-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazine-7-carboxylate (CID 3011077) is ethyl 2-[(3,4-difluorophenyl)methyl]-8-hydroxy-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazine-7-carboxylate.
What is the SMILES notation for ethyl 2-[(3,4-difluorophenyl)methyl]-8-hydroxy-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazine-7-carboxylate?
The canonical SMILES for ethyl 2-[(3,4-difluorophenyl)methyl]-8-hydroxy-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazine-7-carboxylate is CCOC(=O)c1cn2c(c1O)C(=O)N(Cc1ccc(F)c(F)c1)CC2.
What is the InChIKey of ethyl 2-[(3,4-difluorophenyl)methyl]-8-hydroxy-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazine-7-carboxylate?
The InChIKey is OXILWISSMNSQAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F2N2O4/c1-2-25-17(24)11-9-20-5-6-21(16(23)14(20)15(11)22)8-10-3-4-12(18)13(19)7-10/h3-4,7,9,22H,2,5-6,8H2,1H3.
What are the key properties of ethyl 2-[(3,4-difluorophenyl)methyl]-8-hydroxy-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazine-7-carboxylate?
ethyl 2-[(3,4-difluorophenyl)methyl]-8-hydroxy-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazine-7-carboxylate has a molecular weight of 350.32 g/mol, XLogP of 2.30, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3,4-difluorophenyl)methyl]-8-hydroxy-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazine-7-carboxylate is sourced from PubChem (CID 3011077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).