magnesium;1,4-dibromobutane;7-fluoro-3-[4-(1-hydroxycyclopentyl)phenyl]-2H-pyrrolo[1,2-a]pyrazin-1-one;hydride;methyl 4-(7-fluoro-1-oxo-2H-pyrrolo[1,2-a]pyrazin-3-yl)benzoate

C37H38Br2F2MgN4O5 — CID 158008546

IUPACmagnesium;1,4-dibromobutane;7-fluoro-3-[4-(1-hydroxycyclopentyl)phenyl]-2H-pyrrolo[1,2-a]pyrazin-1-one;hydride;methyl 4-(7-fluoro-1-oxo-2H-pyrrolo[1,2-a]pyrazin-3-yl)benzoate
SMILESBrCCCCBr.COC(=O)c1ccc(-c2cn3cc(F)cc3c(=O)[nH]2)cc1.O=c1[nH]c(-c2ccc(C3(O)CCCC3)cc2)cn2cc(F)cc12.[H-].[H-].[Mg+2]
InChIInChI=1S/C18H17FN2O2.C15H11FN2O3.C4H8Br2.Mg.2H/c19-14-9-16-17(22)20-15(11-21(16)10-14)12-3-5-13(6-4-12)18(23)7-1-2-8-18;1-21-15(20)10-4-2-9(3-5-10)12-8-18-7-11(16)6-13(18)14(19)17-12;5-3-1-2-4-6;;;/h3-6,9-11,23H,1-2,7-8H2,(H,20,22);2-8H,1H3,(H,17,19);1-4H2;;;/q;;;+2;2*-1
InChIKeyZKKDKMOUIBGOSK-UHFFFAOYSA-N
MW840.84 g/mol
LogP7.82
Rot. Bonds7

About magnesium;1,4-dibromobutane;7-fluoro-3-[4-(1-hydroxycyclopentyl)phenyl]-2H-pyrrolo[1,2-a]pyrazin-1-one;hydride;methyl 4-(7-fluoro-1-oxo-2H-pyrrolo[1,2-a]pyrazin-3-yl)benzoate

magnesium;1,4-dibromobutane;7-fluoro-3-[4-(1-hydroxycyclopentyl)phenyl]-2H-pyrrolo[1,2-a]pyrazin-1-one;hydride;methyl 4-(7-fluoro-1-oxo-2H-pyrrolo[1,2-a]pyrazin-3-yl)benzoate (PubChem CID 158008546) has the molecular formula C37H38Br2F2MgN4O5 and a molecular weight of 840.84 g/mol. Its IUPAC name is magnesium;1,4-dibromobutane;7-fluoro-3-[4-(1-hydroxycyclopentyl)phenyl]-2H-pyrrolo[1,2-a]pyrazin-1-one;hydride;methyl 4-(7-fluoro-1-oxo-2H-pyrrolo[1,2-a]pyrazin-3-yl)benzoate.

Molecular Properties

Compound Namemagnesium;1,4-dibromobutane;7-fluoro-3-[4-(1-hydroxycyclopentyl)phenyl]-2H-pyrrolo[1,2-a]pyrazin-1-one;hydride;methyl 4-(7-fluoro-1-oxo-2H-pyrrolo[1,2-a]pyrazin-3-yl)benzoate
PubChem CID158008546
Molecular FormulaC37H38Br2F2MgN4O5
Molecular Weight840.84 g/mol
Exact Mass838.10
IUPAC Namemagnesium;1,4-dibromobutane;7-fluoro-3-[4-(1-hydroxycyclopentyl)phenyl]-2H-pyrrolo[1,2-a]pyrazin-1-one;hydride;methyl 4-(7-fluoro-1-oxo-2H-pyrrolo[1,2-a]pyrazin-3-yl)benzoate
SMILESBrCCCCBr.COC(=O)c1ccc(-c2cn3cc(F)cc3c(=O)[nH]2)cc1.O=c1[nH]c(-c2ccc(C3(O)CCCC3)cc2)cn2cc(F)cc12.[H-].[H-].[Mg+2]
InChIInChI=1S/C18H17FN2O2.C15H11FN2O3.C4H8Br2.Mg.2H/c19-14-9-16-17(22)20-15(11-21(16)10-14)12-3-5-13(6-4-12)18(23)7-1-2-8-18;1-21-15(20)10-4-2-9(3-5-10)12-8-18-7-11(16)6-13(18)14(19)17-12;5-3-1-2-4-6;;;/h3-6,9-11,23H,1-2,7-8H2,(H,20,22);2-8H,1H3,(H,17,19);1-4H2;;;/q;;;+2;2*-1
InChIKeyZKKDKMOUIBGOSK-UHFFFAOYSA-N
XLogP7.82
TPSA121.07 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500840.84
LogP ≤ 57.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze magnesium;1,4-dibromobutane;7-fluoro-3-[4-(1-hydroxycyclopentyl)phenyl]-2H-pyrrolo[1,2-a]pyrazin-1-one;hydride;methyl 4-(7-fluoro-1-oxo-2H-pyrrolo[1,2-a]pyrazin-3-yl)benzoate with MolForge

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Related Compounds

2,2-dimethyl-3-[[4-[(E)-3-[4-phenyl-2-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]pyrrol-1-yl]prop-1-enyl]phenyl]methoxy]propanoic acid
CID 59792938
2,2-Dimethyl-3-[[4-[3-[4-phenyl-2-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]pyrrol-1-yl]prop-1-enyl]phenyl]methoxy]propanoic acid
CID 72563308
magnesium;3-(4-bromophenyl)-2H-pyrrolo[1,2-a]pyrazin-1-one;carbanide;3-[4-(2-hydroxypropan-2-yl)phenyl]-2H-pyrrolo[1,2-a]pyrazin-1-one;methyl 4-(1-oxo-2H-pyrrolo[1,2-a]pyrazin-3-yl)benzoate;chloride
CID 158267865
ethane-1,2-diol;7-fluoro-3-[4-[2-(2-hydroxyethoxy)propan-2-yl]phenyl]-2H-pyrrolo[1,2-a]pyrazin-1-one;7-fluoro-3-[4-(2-hydroxypropan-2-yl)phenyl]-2H-pyrrolo[1,2-a]pyrazin-1-one
CID 158549625
3-(4-bromophenyl)-7-fluoro-2H-pyrrolo[1,2-a]pyrazin-1-one;7-fluoro-3-[4-(5-hydroxypent-1-en-2-yl)phenyl]-2H-pyrrolo[1,2-a]pyrazin-1-one;7-fluoro-3-[4-(2-methyloxolan-2-yl)phenyl]-2H-pyrrolo[1,2-a]pyrazin-1-one;pent-4-en-1-ol
CID 159444518
zinc;bis(difluoromethanesulfinate);6-(difluoromethyl)-3-[4-(2-hydroxypropan-2-yl)phenyl]-2H-pyrrolo[1,2-a]pyrazin-1-one;2-hydroperoxy-2-methylpropane;3-[4-(2-hydroxypropan-2-yl)phenyl]-2H-pyrrolo[1,2-a]pyrazin-1-one
CID 159468471
magnesium;carbanide;2-[4-(2-hydroxypropan-2-yl)phenyl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one;methyl 4-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)benzoate;oxolane;trichlorocerium;chloride
CID 160249183
magnesium;1,4-dibromobutane;hydride;2-[4-(1-hydroxycyclopentyl)phenyl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one;methyl 4-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)benzoate
CID 161191565
dicesium;acetic acid;azane;2-bromo-1-(4-tert-butylphenyl)ethanone;3-(4-tert-butylphenyl)-7-fluoro-2H-pyrrolo[1,2-a]pyrazin-1-one;hydride;methyl 1-[2-(4-tert-butylphenyl)-2-oxoethyl]-4-fluoropyrrole-2-carboxylate;methyl 4-fluoro-1H-pyrrole-2-carboxylate;oxido formate
CID 161936507

Frequently Asked Questions

What is the IUPAC name of magnesium;1,4-dibromobutane;7-fluoro-3-[4-(1-hydroxycyclopentyl)phenyl]-2H-pyrrolo[1,2-a]pyrazin-1-one;hydride;methyl 4-(7-fluoro-1-oxo-2H-pyrrolo[1,2-a]pyrazin-3-yl)benzoate?
The IUPAC name of magnesium;1,4-dibromobutane;7-fluoro-3-[4-(1-hydroxycyclopentyl)phenyl]-2H-pyrrolo[1,2-a]pyrazin-1-one;hydride;methyl 4-(7-fluoro-1-oxo-2H-pyrrolo[1,2-a]pyrazin-3-yl)benzoate (CID 158008546) is magnesium;1,4-dibromobutane;7-fluoro-3-[4-(1-hydroxycyclopentyl)phenyl]-2H-pyrrolo[1,2-a]pyrazin-1-one;hydride;methyl 4-(7-fluoro-1-oxo-2H-pyrrolo[1,2-a]pyrazin-3-yl)benzoate.
What is the SMILES notation for magnesium;1,4-dibromobutane;7-fluoro-3-[4-(1-hydroxycyclopentyl)phenyl]-2H-pyrrolo[1,2-a]pyrazin-1-one;hydride;methyl 4-(7-fluoro-1-oxo-2H-pyrrolo[1,2-a]pyrazin-3-yl)benzoate?
The canonical SMILES for magnesium;1,4-dibromobutane;7-fluoro-3-[4-(1-hydroxycyclopentyl)phenyl]-2H-pyrrolo[1,2-a]pyrazin-1-one;hydride;methyl 4-(7-fluoro-1-oxo-2H-pyrrolo[1,2-a]pyrazin-3-yl)benzoate is BrCCCCBr.COC(=O)c1ccc(-c2cn3cc(F)cc3c(=O)[nH]2)cc1.O=c1[nH]c(-c2ccc(C3(O)CCCC3)cc2)cn2cc(F)cc12.[H-].[H-].[Mg+2].
What is the InChIKey of magnesium;1,4-dibromobutane;7-fluoro-3-[4-(1-hydroxycyclopentyl)phenyl]-2H-pyrrolo[1,2-a]pyrazin-1-one;hydride;methyl 4-(7-fluoro-1-oxo-2H-pyrrolo[1,2-a]pyrazin-3-yl)benzoate?
The InChIKey is ZKKDKMOUIBGOSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN2O2.C15H11FN2O3.C4H8Br2.Mg.2H/c19-14-9-16-17(22)20-15(11-21(16)10-14)12-3-5-13(6-4-12)18(23)7-1-2-8-18;1-21-15(20)10-4-2-9(3-5-10)12-8-18-7-11(16)6-13(18)14(19)17-12;5-3-1-2-4-6;;;/h3-6,9-11,23H,1-2,7-8H2,(H,20,22);2-8H,1H3,(H,17,19);1-4H2;;;/q;;;+2;2*-1.
What are the key properties of magnesium;1,4-dibromobutane;7-fluoro-3-[4-(1-hydroxycyclopentyl)phenyl]-2H-pyrrolo[1,2-a]pyrazin-1-one;hydride;methyl 4-(7-fluoro-1-oxo-2H-pyrrolo[1,2-a]pyrazin-3-yl)benzoate?
magnesium;1,4-dibromobutane;7-fluoro-3-[4-(1-hydroxycyclopentyl)phenyl]-2H-pyrrolo[1,2-a]pyrazin-1-one;hydride;methyl 4-(7-fluoro-1-oxo-2H-pyrrolo[1,2-a]pyrazin-3-yl)benzoate has a molecular weight of 840.84 g/mol, XLogP of 7.82, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for magnesium;1,4-dibromobutane;7-fluoro-3-[4-(1-hydroxycyclopentyl)phenyl]-2H-pyrrolo[1,2-a]pyrazin-1-one;hydride;methyl 4-(7-fluoro-1-oxo-2H-pyrrolo[1,2-a]pyrazin-3-yl)benzoate is sourced from PubChem (CID 158008546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).