7-bromo-2-[[5-fluoro-2-(hydroxymethyl)phenyl]methyl]-3-(methoxymethyl)-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one

C17H18BrFN2O3 — CID 175099125

IUPAC7-bromo-2-[[5-fluoro-2-(hydroxymethyl)phenyl]methyl]-3-(methoxymethyl)-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one
SMILESCOCC1Cn2cc(Br)cc2C(=O)N1Cc1cc(F)ccc1CO
InChIInChI=1S/C17H18BrFN2O3/c1-24-10-15-8-20-7-13(18)5-16(20)17(23)21(15)6-12-4-14(19)3-2-11(12)9-22/h2-5,7,15,22H,6,8-10H2,1H3
InChIKeyHEMPZZIOOMCAQV-UHFFFAOYSA-N
MW397.24 g/mol
LogP2.55
Rot. Bonds5

About 7-bromo-2-[[5-fluoro-2-(hydroxymethyl)phenyl]methyl]-3-(methoxymethyl)-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one

7-bromo-2-[[5-fluoro-2-(hydroxymethyl)phenyl]methyl]-3-(methoxymethyl)-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one (PubChem CID 175099125) has the molecular formula C17H18BrFN2O3 and a molecular weight of 397.24 g/mol. Its IUPAC name is 7-bromo-2-[[5-fluoro-2-(hydroxymethyl)phenyl]methyl]-3-(methoxymethyl)-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one.

Molecular Properties

Compound Name7-bromo-2-[[5-fluoro-2-(hydroxymethyl)phenyl]methyl]-3-(methoxymethyl)-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one
PubChem CID175099125
Molecular FormulaC17H18BrFN2O3
Molecular Weight397.24 g/mol
Exact Mass396.05
IUPAC Name7-bromo-2-[[5-fluoro-2-(hydroxymethyl)phenyl]methyl]-3-(methoxymethyl)-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one
SMILESCOCC1Cn2cc(Br)cc2C(=O)N1Cc1cc(F)ccc1CO
InChIInChI=1S/C17H18BrFN2O3/c1-24-10-15-8-20-7-13(18)5-16(20)17(23)21(15)6-12-4-14(19)3-2-11(12)9-22/h2-5,7,15,22H,6,8-10H2,1H3
InChIKeyHEMPZZIOOMCAQV-UHFFFAOYSA-N
XLogP2.55
TPSA54.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.24
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-2-[[5-fluoro-2-(hydroxymethyl)phenyl]methyl]-3-(methoxymethyl)-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one?
The IUPAC name of 7-bromo-2-[[5-fluoro-2-(hydroxymethyl)phenyl]methyl]-3-(methoxymethyl)-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one (CID 175099125) is 7-bromo-2-[[5-fluoro-2-(hydroxymethyl)phenyl]methyl]-3-(methoxymethyl)-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one.
What is the SMILES notation for 7-bromo-2-[[5-fluoro-2-(hydroxymethyl)phenyl]methyl]-3-(methoxymethyl)-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one?
The canonical SMILES for 7-bromo-2-[[5-fluoro-2-(hydroxymethyl)phenyl]methyl]-3-(methoxymethyl)-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one is COCC1Cn2cc(Br)cc2C(=O)N1Cc1cc(F)ccc1CO.
What is the InChIKey of 7-bromo-2-[[5-fluoro-2-(hydroxymethyl)phenyl]methyl]-3-(methoxymethyl)-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one?
The InChIKey is HEMPZZIOOMCAQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrFN2O3/c1-24-10-15-8-20-7-13(18)5-16(20)17(23)21(15)6-12-4-14(19)3-2-11(12)9-22/h2-5,7,15,22H,6,8-10H2,1H3.
What are the key properties of 7-bromo-2-[[5-fluoro-2-(hydroxymethyl)phenyl]methyl]-3-(methoxymethyl)-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one?
7-bromo-2-[[5-fluoro-2-(hydroxymethyl)phenyl]methyl]-3-(methoxymethyl)-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one has a molecular weight of 397.24 g/mol, XLogP of 2.55, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-2-[[5-fluoro-2-(hydroxymethyl)phenyl]methyl]-3-(methoxymethyl)-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one is sourced from PubChem (CID 175099125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).