1-(4,4-difluoro-1,3-dihydroisoquinolin-2-yl)-3-[3-(3-methylbenzimidazol-5-yl)phenoxy]propan-2-ol;(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[4-(3-methylbenzimidazol-5-yl)-2-pyridinyl]amino]propan-2-ol

C51H52F2N8O3 — CID 159002133

IUPAC1-(4,4-difluoro-1,3-dihydroisoquinolin-2-yl)-3-[3-(3-methylbenzimidazol-5-yl)phenoxy]propan-2-ol;(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[4-(3-methylbenzimidazol-5-yl)-2-pyridinyl]amino]propan-2-ol
SMILESCn1cnc2ccc(-c3cccc(OCC(O)CN4Cc5ccccc5C(F)(F)C4)c3)cc21.Cn1cnc2ccc(-c3ccnc(NC[C@@H](O)CN4CCc5ccccc5C4)c3)cc21
InChIInChI=1S/C26H25F2N3O2.C25H27N5O/c1-30-17-29-24-10-9-19(12-25(24)30)18-6-4-7-22(11-18)33-15-21(32)14-31-13-20-5-2-3-8-23(20)26(27,28)16-31;1-29-17-28-23-7-6-19(12-24(23)29)20-8-10-26-25(13-20)27-14-22(31)16-30-11-9-18-4-2-3-5-21(18)15-30/h2-12,17,21,32H,13-16H2,1H3;2-8,10,12-13,17,22,31H,9,11,14-16H2,1H3,(H,26,27)/t;22-/m.1/s1
InChIKeyJRLSOMORKNDJNL-VIFRSSAOSA-N
MW863.03 g/mol
LogP8.05
Rot. Bonds12

About 1-(4,4-difluoro-1,3-dihydroisoquinolin-2-yl)-3-[3-(3-methylbenzimidazol-5-yl)phenoxy]propan-2-ol;(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[4-(3-methylbenzimidazol-5-yl)-2-pyridinyl]amino]propan-2-ol

1-(4,4-difluoro-1,3-dihydroisoquinolin-2-yl)-3-[3-(3-methylbenzimidazol-5-yl)phenoxy]propan-2-ol;(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[4-(3-methylbenzimidazol-5-yl)-2-pyridinyl]amino]propan-2-ol (PubChem CID 159002133) has the molecular formula C51H52F2N8O3 and a molecular weight of 863.03 g/mol. Its IUPAC name is 1-(4,4-difluoro-1,3-dihydroisoquinolin-2-yl)-3-[3-(3-methylbenzimidazol-5-yl)phenoxy]propan-2-ol;(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[4-(3-methylbenzimidazol-5-yl)-2-pyridinyl]amino]propan-2-ol.

Molecular Properties

Compound Name1-(4,4-difluoro-1,3-dihydroisoquinolin-2-yl)-3-[3-(3-methylbenzimidazol-5-yl)phenoxy]propan-2-ol;(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[4-(3-methylbenzimidazol-5-yl)-2-pyridinyl]amino]propan-2-ol
PubChem CID159002133
Molecular FormulaC51H52F2N8O3
Molecular Weight863.03 g/mol
Exact Mass862.41
IUPAC Name1-(4,4-difluoro-1,3-dihydroisoquinolin-2-yl)-3-[3-(3-methylbenzimidazol-5-yl)phenoxy]propan-2-ol;(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[4-(3-methylbenzimidazol-5-yl)-2-pyridinyl]amino]propan-2-ol
SMILESCn1cnc2ccc(-c3cccc(OCC(O)CN4Cc5ccccc5C(F)(F)C4)c3)cc21.Cn1cnc2ccc(-c3ccnc(NC[C@@H](O)CN4CCc5ccccc5C4)c3)cc21
InChIInChI=1S/C26H25F2N3O2.C25H27N5O/c1-30-17-29-24-10-9-19(12-25(24)30)18-6-4-7-22(11-18)33-15-21(32)14-31-13-20-5-2-3-8-23(20)26(27,28)16-31;1-29-17-28-23-7-6-19(12-24(23)29)20-8-10-26-25(13-20)27-14-22(31)16-30-11-9-18-4-2-3-5-21(18)15-30/h2-12,17,21,32H,13-16H2,1H3;2-8,10,12-13,17,22,31H,9,11,14-16H2,1H3,(H,26,27)/t;22-/m.1/s1
InChIKeyJRLSOMORKNDJNL-VIFRSSAOSA-N
XLogP8.05
TPSA116.73 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500863.03
LogP ≤ 58.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze 1-(4,4-difluoro-1,3-dihydroisoquinolin-2-yl)-3-[3-(3-methylbenzimidazol-5-yl)phenoxy]propan-2-ol;(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[4-(3-methylbenzimidazol-5-yl)-2-pyridinyl]amino]propan-2-ol with MolForge

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Related Compounds

1-(3,4-dihydroisoquinolin-2(1H)-yl)-3-(3-(1-methyl-1H-benzo[d]imidazol-6-yl)phenoxy)propan-2-ol
CID 86729234
1-(3,4-dihydroisoquinolin-2(1H)-yl)-3-(3-(1-methyl-1H-benzo[d]imidazol-5-yl)phenoxy)propan-2-ol
CID 86729238
1-(3,4-dihydroisoquinolin-2(1H)-yl)-3-(3-(1-(4-methoxybenzyl)-1H-benzo[d]imidazol-6-yl)phenoxy)propan-2-ol
CID 86729243
1-(3,4-dihydroisoquinolin-2(1H)-yl)-3-(3-(1-phenyl-1H-benzo[d]imidazol-6-yl)phenoxy)propan-2-ol
CID 86729249
1-(3,4-dihydroisoquinolin-2(1H)-yl)-3-(3-(3-methyl-3H-imidazo[4,5-b]pyridin-5-yl)phenoxy)propan-2-ol
CID 86729271
1-(3,4-dihydroisoquinolin-2(1H)-yl)-3-(3-(1-(pyrrolidin-3-yl)-1H-benzo[d]imidazol-6-yl)phenoxy)propan-2-ol
CID 86729278
1-(3,4-dihydroisoquinolin-2(1H)-yl)-3-(3-(1-(1-methylazetidin-3-yl)-1H-benzo[d]imidazol-6-yl)phenoxy)propan-2-ol
CID 86729283
1-(4-(6-(3-(3-(3,4-dihydroisoquinolin-2(1H)-yl)-2-hydroxypropoxy)phenyl)-1H-benzo[d]imidazol-1-yl)piperidin-1-yl)ethanone
CID 86729287
1-(3,4-dihydroisoquinolin-2(1H)-yl)-3-(3-(3-methylimidazo[1,5-a]pyridin-6-yl)phenoxy)propan-2-ol
CID 86729301
1-(3-(1-(azetidin-3-yl)-1H-benzo[d]imidazol-6-yl)phenoxy)-3-(3,4-dihydroisoquinolin-2(1H)-yl)propan-2-ol
CID 90241369
1-(3,4-dihydroisoquinolin-2(1H)-yl)-3-(3-(1-(tetrahydro-2H-pyran-4-yl)-1H-benzo[d]imidazol-6-yl)phenoxy)propan-2-ol
CID 90241507
(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(3-methylbenzimidazol-5-yl)phenoxy]propan-2-ol
CID 90248303

Frequently Asked Questions

What is the IUPAC name of 1-(4,4-difluoro-1,3-dihydroisoquinolin-2-yl)-3-[3-(3-methylbenzimidazol-5-yl)phenoxy]propan-2-ol;(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[4-(3-methylbenzimidazol-5-yl)-2-pyridinyl]amino]propan-2-ol?
The IUPAC name of 1-(4,4-difluoro-1,3-dihydroisoquinolin-2-yl)-3-[3-(3-methylbenzimidazol-5-yl)phenoxy]propan-2-ol;(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[4-(3-methylbenzimidazol-5-yl)-2-pyridinyl]amino]propan-2-ol (CID 159002133) is 1-(4,4-difluoro-1,3-dihydroisoquinolin-2-yl)-3-[3-(3-methylbenzimidazol-5-yl)phenoxy]propan-2-ol;(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[4-(3-methylbenzimidazol-5-yl)-2-pyridinyl]amino]propan-2-ol.
What is the SMILES notation for 1-(4,4-difluoro-1,3-dihydroisoquinolin-2-yl)-3-[3-(3-methylbenzimidazol-5-yl)phenoxy]propan-2-ol;(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[4-(3-methylbenzimidazol-5-yl)-2-pyridinyl]amino]propan-2-ol?
The canonical SMILES for 1-(4,4-difluoro-1,3-dihydroisoquinolin-2-yl)-3-[3-(3-methylbenzimidazol-5-yl)phenoxy]propan-2-ol;(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[4-(3-methylbenzimidazol-5-yl)-2-pyridinyl]amino]propan-2-ol is Cn1cnc2ccc(-c3cccc(OCC(O)CN4Cc5ccccc5C(F)(F)C4)c3)cc21.Cn1cnc2ccc(-c3ccnc(NC[C@@H](O)CN4CCc5ccccc5C4)c3)cc21.
What is the InChIKey of 1-(4,4-difluoro-1,3-dihydroisoquinolin-2-yl)-3-[3-(3-methylbenzimidazol-5-yl)phenoxy]propan-2-ol;(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[4-(3-methylbenzimidazol-5-yl)-2-pyridinyl]amino]propan-2-ol?
The InChIKey is JRLSOMORKNDJNL-VIFRSSAOSA-N. The full InChI is InChI=1S/C26H25F2N3O2.C25H27N5O/c1-30-17-29-24-10-9-19(12-25(24)30)18-6-4-7-22(11-18)33-15-21(32)14-31-13-20-5-2-3-8-23(20)26(27,28)16-31;1-29-17-28-23-7-6-19(12-24(23)29)20-8-10-26-25(13-20)27-14-22(31)16-30-11-9-18-4-2-3-5-21(18)15-30/h2-12,17,21,32H,13-16H2,1H3;2-8,10,12-13,17,22,31H,9,11,14-16H2,1H3,(H,26,27)/t;22-/m.1/s1.
What are the key properties of 1-(4,4-difluoro-1,3-dihydroisoquinolin-2-yl)-3-[3-(3-methylbenzimidazol-5-yl)phenoxy]propan-2-ol;(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[4-(3-methylbenzimidazol-5-yl)-2-pyridinyl]amino]propan-2-ol?
1-(4,4-difluoro-1,3-dihydroisoquinolin-2-yl)-3-[3-(3-methylbenzimidazol-5-yl)phenoxy]propan-2-ol;(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[4-(3-methylbenzimidazol-5-yl)-2-pyridinyl]amino]propan-2-ol has a molecular weight of 863.03 g/mol, XLogP of 8.05, 12 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,4-difluoro-1,3-dihydroisoquinolin-2-yl)-3-[3-(3-methylbenzimidazol-5-yl)phenoxy]propan-2-ol;(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[[4-(3-methylbenzimidazol-5-yl)-2-pyridinyl]amino]propan-2-ol is sourced from PubChem (CID 159002133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).