[3-(3,4-difluorophenyl)-2-(hydroxymethyl)-5,10-dihydropyrrolo[1,2-b]isoquinolin-1-yl]methanol

C20H17F2NO2 — CID 42597684

IUPAC[3-(3,4-difluorophenyl)-2-(hydroxymethyl)-5,10-dihydropyrrolo[1,2-b]isoquinolin-1-yl]methanol
SMILESOCc1c(CO)c(-c2ccc(F)c(F)c2)n2c1Cc1ccccc1C2
InChIInChI=1S/C20H17F2NO2/c21-17-6-5-13(7-18(17)22)20-16(11-25)15(10-24)19-8-12-3-1-2-4-14(12)9-23(19)20/h1-7,24-25H,8-11H2
InChIKeyGFUQIGMWOMRVAP-UHFFFAOYSA-N
MW341.36 g/mol
LogP3.37
Rot. Bonds3

About [3-(3,4-difluorophenyl)-2-(hydroxymethyl)-5,10-dihydropyrrolo[1,2-b]isoquinolin-1-yl]methanol

[3-(3,4-difluorophenyl)-2-(hydroxymethyl)-5,10-dihydropyrrolo[1,2-b]isoquinolin-1-yl]methanol (PubChem CID 42597684) has the molecular formula C20H17F2NO2 and a molecular weight of 341.36 g/mol. Its IUPAC name is [3-(3,4-difluorophenyl)-2-(hydroxymethyl)-5,10-dihydropyrrolo[1,2-b]isoquinolin-1-yl]methanol.

Molecular Properties

Compound Name[3-(3,4-difluorophenyl)-2-(hydroxymethyl)-5,10-dihydropyrrolo[1,2-b]isoquinolin-1-yl]methanol
PubChem CID42597684
Molecular FormulaC20H17F2NO2
Molecular Weight341.36 g/mol
Exact Mass341.12
IUPAC Name[3-(3,4-difluorophenyl)-2-(hydroxymethyl)-5,10-dihydropyrrolo[1,2-b]isoquinolin-1-yl]methanol
SMILESOCc1c(CO)c(-c2ccc(F)c(F)c2)n2c1Cc1ccccc1C2
InChIInChI=1S/C20H17F2NO2/c21-17-6-5-13(7-18(17)22)20-16(11-25)15(10-24)19-8-12-3-1-2-4-14(12)9-23(19)20/h1-7,24-25H,8-11H2
InChIKeyGFUQIGMWOMRVAP-UHFFFAOYSA-N
XLogP3.37
TPSA45.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.36
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [3-(3,4-difluorophenyl)-2-(hydroxymethyl)-5,10-dihydropyrrolo[1,2-b]isoquinolin-1-yl]methanol?
The IUPAC name of [3-(3,4-difluorophenyl)-2-(hydroxymethyl)-5,10-dihydropyrrolo[1,2-b]isoquinolin-1-yl]methanol (CID 42597684) is [3-(3,4-difluorophenyl)-2-(hydroxymethyl)-5,10-dihydropyrrolo[1,2-b]isoquinolin-1-yl]methanol.
What is the SMILES notation for [3-(3,4-difluorophenyl)-2-(hydroxymethyl)-5,10-dihydropyrrolo[1,2-b]isoquinolin-1-yl]methanol?
The canonical SMILES for [3-(3,4-difluorophenyl)-2-(hydroxymethyl)-5,10-dihydropyrrolo[1,2-b]isoquinolin-1-yl]methanol is OCc1c(CO)c(-c2ccc(F)c(F)c2)n2c1Cc1ccccc1C2.
What is the InChIKey of [3-(3,4-difluorophenyl)-2-(hydroxymethyl)-5,10-dihydropyrrolo[1,2-b]isoquinolin-1-yl]methanol?
The InChIKey is GFUQIGMWOMRVAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F2NO2/c21-17-6-5-13(7-18(17)22)20-16(11-25)15(10-24)19-8-12-3-1-2-4-14(12)9-23(19)20/h1-7,24-25H,8-11H2.
What are the key properties of [3-(3,4-difluorophenyl)-2-(hydroxymethyl)-5,10-dihydropyrrolo[1,2-b]isoquinolin-1-yl]methanol?
[3-(3,4-difluorophenyl)-2-(hydroxymethyl)-5,10-dihydropyrrolo[1,2-b]isoquinolin-1-yl]methanol has a molecular weight of 341.36 g/mol, XLogP of 3.37, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3,4-difluorophenyl)-2-(hydroxymethyl)-5,10-dihydropyrrolo[1,2-b]isoquinolin-1-yl]methanol is sourced from PubChem (CID 42597684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).