methyl 2-[2-[(3R)-7-bromo-3-(methoxymethyl)-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazin-2-yl]ethyl]-4-fluorobenzoate

C19H20BrFN2O4 — CID 146268586

IUPACmethyl 2-[2-[(3R)-7-bromo-3-(methoxymethyl)-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazin-2-yl]ethyl]-4-fluorobenzoate
SMILESCOC[C@H]1Cn2cc(Br)cc2C(=O)N1CCc1cc(F)ccc1C(=O)OC
InChIInChI=1S/C19H20BrFN2O4/c1-26-11-15-10-22-9-13(20)8-17(22)18(24)23(15)6-5-12-7-14(21)3-4-16(12)19(25)27-2/h3-4,7-9,15H,5-6,10-11H2,1-2H3/t15-/m1/s1
InChIKeyZPOHHYLTDFWNLN-OAHLLOKOSA-N
MW439.28 g/mol
LogP2.89
Rot. Bonds6

About methyl 2-[2-[(3R)-7-bromo-3-(methoxymethyl)-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazin-2-yl]ethyl]-4-fluorobenzoate

methyl 2-[2-[(3R)-7-bromo-3-(methoxymethyl)-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazin-2-yl]ethyl]-4-fluorobenzoate (PubChem CID 146268586) has the molecular formula C19H20BrFN2O4 and a molecular weight of 439.28 g/mol. Its IUPAC name is methyl 2-[2-[(3R)-7-bromo-3-(methoxymethyl)-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazin-2-yl]ethyl]-4-fluorobenzoate.

Molecular Properties

Compound Namemethyl 2-[2-[(3R)-7-bromo-3-(methoxymethyl)-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazin-2-yl]ethyl]-4-fluorobenzoate
PubChem CID146268586
Molecular FormulaC19H20BrFN2O4
Molecular Weight439.28 g/mol
Exact Mass438.06
IUPAC Namemethyl 2-[2-[(3R)-7-bromo-3-(methoxymethyl)-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazin-2-yl]ethyl]-4-fluorobenzoate
SMILESCOC[C@H]1Cn2cc(Br)cc2C(=O)N1CCc1cc(F)ccc1C(=O)OC
InChIInChI=1S/C19H20BrFN2O4/c1-26-11-15-10-22-9-13(20)8-17(22)18(24)23(15)6-5-12-7-14(21)3-4-16(12)19(25)27-2/h3-4,7-9,15H,5-6,10-11H2,1-2H3/t15-/m1/s1
InChIKeyZPOHHYLTDFWNLN-OAHLLOKOSA-N
XLogP2.89
TPSA60.77 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.28
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[(3R)-7-bromo-3-(methoxymethyl)-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazin-2-yl]ethyl]-4-fluorobenzoate?
The IUPAC name of methyl 2-[2-[(3R)-7-bromo-3-(methoxymethyl)-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazin-2-yl]ethyl]-4-fluorobenzoate (CID 146268586) is methyl 2-[2-[(3R)-7-bromo-3-(methoxymethyl)-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazin-2-yl]ethyl]-4-fluorobenzoate.
What is the SMILES notation for methyl 2-[2-[(3R)-7-bromo-3-(methoxymethyl)-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazin-2-yl]ethyl]-4-fluorobenzoate?
The canonical SMILES for methyl 2-[2-[(3R)-7-bromo-3-(methoxymethyl)-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazin-2-yl]ethyl]-4-fluorobenzoate is COC[C@H]1Cn2cc(Br)cc2C(=O)N1CCc1cc(F)ccc1C(=O)OC.
What is the InChIKey of methyl 2-[2-[(3R)-7-bromo-3-(methoxymethyl)-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazin-2-yl]ethyl]-4-fluorobenzoate?
The InChIKey is ZPOHHYLTDFWNLN-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H20BrFN2O4/c1-26-11-15-10-22-9-13(20)8-17(22)18(24)23(15)6-5-12-7-14(21)3-4-16(12)19(25)27-2/h3-4,7-9,15H,5-6,10-11H2,1-2H3/t15-/m1/s1.
What are the key properties of methyl 2-[2-[(3R)-7-bromo-3-(methoxymethyl)-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazin-2-yl]ethyl]-4-fluorobenzoate?
methyl 2-[2-[(3R)-7-bromo-3-(methoxymethyl)-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazin-2-yl]ethyl]-4-fluorobenzoate has a molecular weight of 439.28 g/mol, XLogP of 2.89, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[(3R)-7-bromo-3-(methoxymethyl)-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazin-2-yl]ethyl]-4-fluorobenzoate is sourced from PubChem (CID 146268586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).