3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-fluoro-1-[(4-methylsulfonylphenyl)methyl]benzimidazol-2-one

C27H28FN3O4S — CID 139527253

IUPAC3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-fluoro-1-[(4-methylsulfonylphenyl)methyl]benzimidazol-2-one
SMILESCS(=O)(=O)c1ccc(Cn2c(=O)n(CC(O)CN3CCc4ccccc4C3)c3cc(F)ccc32)cc1
InChIInChI=1S/C27H28FN3O4S/c1-36(34,35)24-9-6-19(7-10-24)15-30-25-11-8-22(28)14-26(25)31(27(30)33)18-23(32)17-29-13-12-20-4-2-3-5-21(20)16-29/h2-11,14,23,32H,12-13,15-18H2,1H3
InChIKeyPNKGVHUHKTWGOK-UHFFFAOYSA-N
MW509.60 g/mol
LogP2.81
Rot. Bonds7

About 3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-fluoro-1-[(4-methylsulfonylphenyl)methyl]benzimidazol-2-one

3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-fluoro-1-[(4-methylsulfonylphenyl)methyl]benzimidazol-2-one (PubChem CID 139527253) has the molecular formula C27H28FN3O4S and a molecular weight of 509.60 g/mol. Its IUPAC name is 3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-fluoro-1-[(4-methylsulfonylphenyl)methyl]benzimidazol-2-one.

Molecular Properties

Compound Name3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-fluoro-1-[(4-methylsulfonylphenyl)methyl]benzimidazol-2-one
PubChem CID139527253
Molecular FormulaC27H28FN3O4S
Molecular Weight509.60 g/mol
Exact Mass509.18
IUPAC Name3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-fluoro-1-[(4-methylsulfonylphenyl)methyl]benzimidazol-2-one
SMILESCS(=O)(=O)c1ccc(Cn2c(=O)n(CC(O)CN3CCc4ccccc4C3)c3cc(F)ccc32)cc1
InChIInChI=1S/C27H28FN3O4S/c1-36(34,35)24-9-6-19(7-10-24)15-30-25-11-8-22(28)14-26(25)31(27(30)33)18-23(32)17-29-13-12-20-4-2-3-5-21(20)16-29/h2-11,14,23,32H,12-13,15-18H2,1H3
InChIKeyPNKGVHUHKTWGOK-UHFFFAOYSA-N
XLogP2.81
TPSA84.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.60
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-fluoro-1-[(4-methylsulfonylphenyl)methyl]benzimidazol-2-one?
The IUPAC name of 3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-fluoro-1-[(4-methylsulfonylphenyl)methyl]benzimidazol-2-one (CID 139527253) is 3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-fluoro-1-[(4-methylsulfonylphenyl)methyl]benzimidazol-2-one.
What is the SMILES notation for 3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-fluoro-1-[(4-methylsulfonylphenyl)methyl]benzimidazol-2-one?
The canonical SMILES for 3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-fluoro-1-[(4-methylsulfonylphenyl)methyl]benzimidazol-2-one is CS(=O)(=O)c1ccc(Cn2c(=O)n(CC(O)CN3CCc4ccccc4C3)c3cc(F)ccc32)cc1.
What is the InChIKey of 3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-fluoro-1-[(4-methylsulfonylphenyl)methyl]benzimidazol-2-one?
The InChIKey is PNKGVHUHKTWGOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN3O4S/c1-36(34,35)24-9-6-19(7-10-24)15-30-25-11-8-22(28)14-26(25)31(27(30)33)18-23(32)17-29-13-12-20-4-2-3-5-21(20)16-29/h2-11,14,23,32H,12-13,15-18H2,1H3.
What are the key properties of 3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-fluoro-1-[(4-methylsulfonylphenyl)methyl]benzimidazol-2-one?
3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-fluoro-1-[(4-methylsulfonylphenyl)methyl]benzimidazol-2-one has a molecular weight of 509.60 g/mol, XLogP of 2.81, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-fluoro-1-[(4-methylsulfonylphenyl)methyl]benzimidazol-2-one is sourced from PubChem (CID 139527253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).