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

C18H18BrFN2O4 — CID 146270166

IUPACmethyl 2-[[(3R)-7-bromo-3-(methoxymethyl)-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazin-2-yl]methyl]-4-fluorobenzoate
SMILESCOC[C@H]1Cn2cc(Br)cc2C(=O)N1Cc1cc(F)ccc1C(=O)OC
InChIInChI=1S/C18H18BrFN2O4/c1-25-10-14-9-21-8-12(19)6-16(21)17(23)22(14)7-11-5-13(20)3-4-15(11)18(24)26-2/h3-6,8,14H,7,9-10H2,1-2H3/t14-/m1/s1
InChIKeyCTVRDXVEILUYJT-CQSZACIVSA-N
MW425.25 g/mol
LogP2.85
Rot. Bonds5

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

methyl 2-[[(3R)-7-bromo-3-(methoxymethyl)-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazin-2-yl]methyl]-4-fluorobenzoate (PubChem CID 146270166) has the molecular formula C18H18BrFN2O4 and a molecular weight of 425.25 g/mol. Its IUPAC name is methyl 2-[[(3R)-7-bromo-3-(methoxymethyl)-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazin-2-yl]methyl]-4-fluorobenzoate.

Molecular Properties

Compound Namemethyl 2-[[(3R)-7-bromo-3-(methoxymethyl)-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazin-2-yl]methyl]-4-fluorobenzoate
PubChem CID146270166
Molecular FormulaC18H18BrFN2O4
Molecular Weight425.25 g/mol
Exact Mass424.04
IUPAC Namemethyl 2-[[(3R)-7-bromo-3-(methoxymethyl)-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazin-2-yl]methyl]-4-fluorobenzoate
SMILESCOC[C@H]1Cn2cc(Br)cc2C(=O)N1Cc1cc(F)ccc1C(=O)OC
InChIInChI=1S/C18H18BrFN2O4/c1-25-10-14-9-21-8-12(19)6-16(21)17(23)22(14)7-11-5-13(20)3-4-15(11)18(24)26-2/h3-6,8,14H,7,9-10H2,1-2H3/t14-/m1/s1
InChIKeyCTVRDXVEILUYJT-CQSZACIVSA-N
XLogP2.85
TPSA60.77 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.25
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(3R)-7-bromo-3-(methoxymethyl)-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazin-2-yl]methyl]-4-fluorobenzoate?
The IUPAC name of methyl 2-[[(3R)-7-bromo-3-(methoxymethyl)-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazin-2-yl]methyl]-4-fluorobenzoate (CID 146270166) is methyl 2-[[(3R)-7-bromo-3-(methoxymethyl)-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazin-2-yl]methyl]-4-fluorobenzoate.
What is the SMILES notation for methyl 2-[[(3R)-7-bromo-3-(methoxymethyl)-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazin-2-yl]methyl]-4-fluorobenzoate?
The canonical SMILES for methyl 2-[[(3R)-7-bromo-3-(methoxymethyl)-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazin-2-yl]methyl]-4-fluorobenzoate is COC[C@H]1Cn2cc(Br)cc2C(=O)N1Cc1cc(F)ccc1C(=O)OC.
What is the InChIKey of methyl 2-[[(3R)-7-bromo-3-(methoxymethyl)-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazin-2-yl]methyl]-4-fluorobenzoate?
The InChIKey is CTVRDXVEILUYJT-CQSZACIVSA-N. The full InChI is InChI=1S/C18H18BrFN2O4/c1-25-10-14-9-21-8-12(19)6-16(21)17(23)22(14)7-11-5-13(20)3-4-15(11)18(24)26-2/h3-6,8,14H,7,9-10H2,1-2H3/t14-/m1/s1.
What are the key properties of methyl 2-[[(3R)-7-bromo-3-(methoxymethyl)-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazin-2-yl]methyl]-4-fluorobenzoate?
methyl 2-[[(3R)-7-bromo-3-(methoxymethyl)-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazin-2-yl]methyl]-4-fluorobenzoate has a molecular weight of 425.25 g/mol, XLogP of 2.85, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(3R)-7-bromo-3-(methoxymethyl)-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazin-2-yl]methyl]-4-fluorobenzoate is sourced from PubChem (CID 146270166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).