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

C36H40F2N4O7 — CID 158549625

IUPACethane-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
SMILESCC(C)(O)c1ccc(-c2cn3cc(F)cc3c(=O)[nH]2)cc1.CC(C)(OCCO)c1ccc(-c2cn3cc(F)cc3c(=O)[nH]2)cc1.OCCO
InChIInChI=1S/C18H19FN2O3.C16H15FN2O2.C2H6O2/c1-18(2,24-8-7-22)13-5-3-12(4-6-13)15-11-21-10-14(19)9-16(21)17(23)20-15;1-16(2,21)11-5-3-10(4-6-11)13-9-19-8-12(17)7-14(19)15(20)18-13;3-1-2-4/h3-6,9-11,22H,7-8H2,1-2H3,(H,20,23);3-9,21H,1-2H3,(H,18,20);3-4H,1-2H2
InChIKeyHPOBYAKPJPXPIE-UHFFFAOYSA-N
MW678.73 g/mol
LogP4.31
Rot. Bonds8

About 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

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 (PubChem CID 158549625) has the molecular formula C36H40F2N4O7 and a molecular weight of 678.73 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethane-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
PubChem CID158549625
Molecular FormulaC36H40F2N4O7
Molecular Weight678.73 g/mol
Exact Mass678.29
IUPAC Nameethane-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
SMILESCC(C)(O)c1ccc(-c2cn3cc(F)cc3c(=O)[nH]2)cc1.CC(C)(OCCO)c1ccc(-c2cn3cc(F)cc3c(=O)[nH]2)cc1.OCCO
InChIInChI=1S/C18H19FN2O3.C16H15FN2O2.C2H6O2/c1-18(2,24-8-7-22)13-5-3-12(4-6-13)15-11-21-10-14(19)9-16(21)17(23)20-15;1-16(2,21)11-5-3-10(4-6-11)13-9-19-8-12(17)7-14(19)15(20)18-13;3-1-2-4/h3-6,9-11,22H,7-8H2,1-2H3,(H,20,23);3-9,21H,1-2H3,(H,18,20);3-4H,1-2H2
InChIKeyHPOBYAKPJPXPIE-UHFFFAOYSA-N
XLogP4.31
TPSA164.69 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.73
LogP ≤ 54.31
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(O)c1ccc(-c2cn3cc(F)cc3c(=O)[nH]2)cc1.CC(C)(OCCO)c1ccc(-c2cn3cc(F)cc3c(=O)[nH]2)cc1.OCCO.
What is the InChIKey of 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?
The InChIKey is HPOBYAKPJPXPIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN2O3.C16H15FN2O2.C2H6O2/c1-18(2,24-8-7-22)13-5-3-12(4-6-13)15-11-21-10-14(19)9-16(21)17(23)20-15;1-16(2,21)11-5-3-10(4-6-11)13-9-19-8-12(17)7-14(19)15(20)18-13;3-1-2-4/h3-6,9-11,22H,7-8H2,1-2H3,(H,20,23);3-9,21H,1-2H3,(H,18,20);3-4H,1-2H2.
What are the key properties of 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?
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 has a molecular weight of 678.73 g/mol, XLogP of 4.31, 8 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158549625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).