6-[[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-fluoro-2-oxobenzimidazol-1-yl]methyl]pyridine-3-carbonitrile

C26H24FN5O2 — CID 139512959

IUPAC6-[[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-fluoro-2-oxobenzimidazol-1-yl]methyl]pyridine-3-carbonitrile
SMILESN#Cc1ccc(Cn2c(=O)n(CC(O)CN3CCc4ccccc4C3)c3cc(F)ccc32)nc1
InChIInChI=1S/C26H24FN5O2/c27-21-6-8-24-25(11-21)32(26(34)31(24)15-22-7-5-18(12-28)13-29-22)17-23(33)16-30-10-9-19-3-1-2-4-20(19)14-30/h1-8,11,13,23,33H,9-10,14-17H2
InChIKeyTZNCWGDQYQAIIT-UHFFFAOYSA-N
MW457.51 g/mol
LogP2.68
Rot. Bonds6

About 6-[[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-fluoro-2-oxobenzimidazol-1-yl]methyl]pyridine-3-carbonitrile

6-[[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-fluoro-2-oxobenzimidazol-1-yl]methyl]pyridine-3-carbonitrile (PubChem CID 139512959) has the molecular formula C26H24FN5O2 and a molecular weight of 457.51 g/mol. Its IUPAC name is 6-[[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-fluoro-2-oxobenzimidazol-1-yl]methyl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-fluoro-2-oxobenzimidazol-1-yl]methyl]pyridine-3-carbonitrile
PubChem CID139512959
Molecular FormulaC26H24FN5O2
Molecular Weight457.51 g/mol
Exact Mass457.19
IUPAC Name6-[[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-fluoro-2-oxobenzimidazol-1-yl]methyl]pyridine-3-carbonitrile
SMILESN#Cc1ccc(Cn2c(=O)n(CC(O)CN3CCc4ccccc4C3)c3cc(F)ccc32)nc1
InChIInChI=1S/C26H24FN5O2/c27-21-6-8-24-25(11-21)32(26(34)31(24)15-22-7-5-18(12-28)13-29-22)17-23(33)16-30-10-9-19-3-1-2-4-20(19)14-30/h1-8,11,13,23,33H,9-10,14-17H2
InChIKeyTZNCWGDQYQAIIT-UHFFFAOYSA-N
XLogP2.68
TPSA87.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.51
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-fluoro-2-oxobenzimidazol-1-yl]methyl]pyridine-3-carbonitrile?
The IUPAC name of 6-[[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-fluoro-2-oxobenzimidazol-1-yl]methyl]pyridine-3-carbonitrile (CID 139512959) is 6-[[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-fluoro-2-oxobenzimidazol-1-yl]methyl]pyridine-3-carbonitrile.
What is the SMILES notation for 6-[[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-fluoro-2-oxobenzimidazol-1-yl]methyl]pyridine-3-carbonitrile?
The canonical SMILES for 6-[[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-fluoro-2-oxobenzimidazol-1-yl]methyl]pyridine-3-carbonitrile is N#Cc1ccc(Cn2c(=O)n(CC(O)CN3CCc4ccccc4C3)c3cc(F)ccc32)nc1.
What is the InChIKey of 6-[[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-fluoro-2-oxobenzimidazol-1-yl]methyl]pyridine-3-carbonitrile?
The InChIKey is TZNCWGDQYQAIIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24FN5O2/c27-21-6-8-24-25(11-21)32(26(34)31(24)15-22-7-5-18(12-28)13-29-22)17-23(33)16-30-10-9-19-3-1-2-4-20(19)14-30/h1-8,11,13,23,33H,9-10,14-17H2.
What are the key properties of 6-[[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-fluoro-2-oxobenzimidazol-1-yl]methyl]pyridine-3-carbonitrile?
6-[[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-fluoro-2-oxobenzimidazol-1-yl]methyl]pyridine-3-carbonitrile has a molecular weight of 457.51 g/mol, XLogP of 2.68, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-fluoro-2-oxobenzimidazol-1-yl]methyl]pyridine-3-carbonitrile is sourced from PubChem (CID 139512959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).