methyl 2-[2-[(6R)-2-bromo-6-(methoxymethyl)-8-oxo-5,6-dihydroimidazo[1,2-a]pyrazin-7-yl]ethyl]-4-fluorobenzoate

C18H19BrFN3O4 — CID 146268594

IUPACmethyl 2-[2-[(6R)-2-bromo-6-(methoxymethyl)-8-oxo-5,6-dihydroimidazo[1,2-a]pyrazin-7-yl]ethyl]-4-fluorobenzoate
SMILESCOC[C@H]1Cn2cc(Br)nc2C(=O)N1CCc1cc(F)ccc1C(=O)OC
InChIInChI=1S/C18H19BrFN3O4/c1-26-10-13-8-22-9-15(19)21-16(22)17(24)23(13)6-5-11-7-12(20)3-4-14(11)18(25)27-2/h3-4,7,9,13H,5-6,8,10H2,1-2H3/t13-/m1/s1
InChIKeyFUBWXIUDDJPIQW-CYBMUJFWSA-N
MW440.27 g/mol
LogP2.28
Rot. Bonds6

About methyl 2-[2-[(6R)-2-bromo-6-(methoxymethyl)-8-oxo-5,6-dihydroimidazo[1,2-a]pyrazin-7-yl]ethyl]-4-fluorobenzoate

methyl 2-[2-[(6R)-2-bromo-6-(methoxymethyl)-8-oxo-5,6-dihydroimidazo[1,2-a]pyrazin-7-yl]ethyl]-4-fluorobenzoate (PubChem CID 146268594) has the molecular formula C18H19BrFN3O4 and a molecular weight of 440.27 g/mol. Its IUPAC name is methyl 2-[2-[(6R)-2-bromo-6-(methoxymethyl)-8-oxo-5,6-dihydroimidazo[1,2-a]pyrazin-7-yl]ethyl]-4-fluorobenzoate.

Molecular Properties

Compound Namemethyl 2-[2-[(6R)-2-bromo-6-(methoxymethyl)-8-oxo-5,6-dihydroimidazo[1,2-a]pyrazin-7-yl]ethyl]-4-fluorobenzoate
PubChem CID146268594
Molecular FormulaC18H19BrFN3O4
Molecular Weight440.27 g/mol
Exact Mass439.05
IUPAC Namemethyl 2-[2-[(6R)-2-bromo-6-(methoxymethyl)-8-oxo-5,6-dihydroimidazo[1,2-a]pyrazin-7-yl]ethyl]-4-fluorobenzoate
SMILESCOC[C@H]1Cn2cc(Br)nc2C(=O)N1CCc1cc(F)ccc1C(=O)OC
InChIInChI=1S/C18H19BrFN3O4/c1-26-10-13-8-22-9-15(19)21-16(22)17(24)23(13)6-5-11-7-12(20)3-4-14(11)18(25)27-2/h3-4,7,9,13H,5-6,8,10H2,1-2H3/t13-/m1/s1
InChIKeyFUBWXIUDDJPIQW-CYBMUJFWSA-N
XLogP2.28
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.27
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[(6R)-2-bromo-6-(methoxymethyl)-8-oxo-5,6-dihydroimidazo[1,2-a]pyrazin-7-yl]ethyl]-4-fluorobenzoate?
The IUPAC name of methyl 2-[2-[(6R)-2-bromo-6-(methoxymethyl)-8-oxo-5,6-dihydroimidazo[1,2-a]pyrazin-7-yl]ethyl]-4-fluorobenzoate (CID 146268594) is methyl 2-[2-[(6R)-2-bromo-6-(methoxymethyl)-8-oxo-5,6-dihydroimidazo[1,2-a]pyrazin-7-yl]ethyl]-4-fluorobenzoate.
What is the SMILES notation for methyl 2-[2-[(6R)-2-bromo-6-(methoxymethyl)-8-oxo-5,6-dihydroimidazo[1,2-a]pyrazin-7-yl]ethyl]-4-fluorobenzoate?
The canonical SMILES for methyl 2-[2-[(6R)-2-bromo-6-(methoxymethyl)-8-oxo-5,6-dihydroimidazo[1,2-a]pyrazin-7-yl]ethyl]-4-fluorobenzoate is COC[C@H]1Cn2cc(Br)nc2C(=O)N1CCc1cc(F)ccc1C(=O)OC.
What is the InChIKey of methyl 2-[2-[(6R)-2-bromo-6-(methoxymethyl)-8-oxo-5,6-dihydroimidazo[1,2-a]pyrazin-7-yl]ethyl]-4-fluorobenzoate?
The InChIKey is FUBWXIUDDJPIQW-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H19BrFN3O4/c1-26-10-13-8-22-9-15(19)21-16(22)17(24)23(13)6-5-11-7-12(20)3-4-14(11)18(25)27-2/h3-4,7,9,13H,5-6,8,10H2,1-2H3/t13-/m1/s1.
What are the key properties of methyl 2-[2-[(6R)-2-bromo-6-(methoxymethyl)-8-oxo-5,6-dihydroimidazo[1,2-a]pyrazin-7-yl]ethyl]-4-fluorobenzoate?
methyl 2-[2-[(6R)-2-bromo-6-(methoxymethyl)-8-oxo-5,6-dihydroimidazo[1,2-a]pyrazin-7-yl]ethyl]-4-fluorobenzoate has a molecular weight of 440.27 g/mol, XLogP of 2.28, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[(6R)-2-bromo-6-(methoxymethyl)-8-oxo-5,6-dihydroimidazo[1,2-a]pyrazin-7-yl]ethyl]-4-fluorobenzoate is sourced from PubChem (CID 146268594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).