5-bromo-2-fluoro-N-(3-methyl-4-propan-2-ylphenyl)benzamide;4-ethynylisoquinoline;2-fluoro-5-(2-isoquinolin-4-ylethyl)-N-(3-methyl-4-propan-2-ylphenyl)benzamide;2-fluoro-5-(2-isoquinolin-4-ylethynyl)-N-(3-methyl-4-propan-2-ylphenyl)benzamide;methane

C87H86BrF3N6O3 — CID 158274842

IUPAC5-bromo-2-fluoro-N-(3-methyl-4-propan-2-ylphenyl)benzamide;4-ethynylisoquinoline;2-fluoro-5-(2-isoquinolin-4-ylethyl)-N-(3-methyl-4-propan-2-ylphenyl)benzamide;2-fluoro-5-(2-isoquinolin-4-ylethynyl)-N-(3-methyl-4-propan-2-ylphenyl)benzamide;methane
SMILESC.C.C.C#Cc1cncc2ccccc12.Cc1cc(NC(=O)c2cc(Br)ccc2F)ccc1C(C)C.Cc1cc(NC(=O)c2cc(C#Cc3cncc4ccccc34)ccc2F)ccc1C(C)C.Cc1cc(NC(=O)c2cc(CCc3cncc4ccccc34)ccc2F)ccc1C(C)C
InChIInChI=1S/C28H27FN2O.C28H23FN2O.C17H17BrFNO.C11H7N.3CH4/c2*1-18(2)24-12-11-23(14-19(24)3)31-28(32)26-15-20(9-13-27(26)29)8-10-22-17-30-16-21-6-4-5-7-25(21)22;1-10(2)14-6-5-13(8-11(14)3)20-17(21)15-9-12(18)4-7-16(15)19;1-2-9-7-12-8-10-5-3-4-6-11(9)10;;;/h4-7,9,11-18H,8,10H2,1-3H3,(H,31,32);4-7,9,11-18H,1-3H3,(H,31,32);4-10H,1-3H3,(H,20,21);1,3-8H;3*1H4
InChIKeyGJMGQRXNFIUYDA-UHFFFAOYSA-N
MW1400.58 g/mol
LogP22.70
Rot. Bonds12

About 5-bromo-2-fluoro-N-(3-methyl-4-propan-2-ylphenyl)benzamide;4-ethynylisoquinoline;2-fluoro-5-(2-isoquinolin-4-ylethyl)-N-(3-methyl-4-propan-2-ylphenyl)benzamide;2-fluoro-5-(2-isoquinolin-4-ylethynyl)-N-(3-methyl-4-propan-2-ylphenyl)benzamide;methane

5-bromo-2-fluoro-N-(3-methyl-4-propan-2-ylphenyl)benzamide;4-ethynylisoquinoline;2-fluoro-5-(2-isoquinolin-4-ylethyl)-N-(3-methyl-4-propan-2-ylphenyl)benzamide;2-fluoro-5-(2-isoquinolin-4-ylethynyl)-N-(3-methyl-4-propan-2-ylphenyl)benzamide;methane (PubChem CID 158274842) has the molecular formula C87H86BrF3N6O3 and a molecular weight of 1400.58 g/mol. Its IUPAC name is 5-bromo-2-fluoro-N-(3-methyl-4-propan-2-ylphenyl)benzamide;4-ethynylisoquinoline;2-fluoro-5-(2-isoquinolin-4-ylethyl)-N-(3-methyl-4-propan-2-ylphenyl)benzamide;2-fluoro-5-(2-isoquinolin-4-ylethynyl)-N-(3-methyl-4-propan-2-ylphenyl)benzamide;methane.

Molecular Properties

Compound Name5-bromo-2-fluoro-N-(3-methyl-4-propan-2-ylphenyl)benzamide;4-ethynylisoquinoline;2-fluoro-5-(2-isoquinolin-4-ylethyl)-N-(3-methyl-4-propan-2-ylphenyl)benzamide;2-fluoro-5-(2-isoquinolin-4-ylethynyl)-N-(3-methyl-4-propan-2-ylphenyl)benzamide;methane
PubChem CID158274842
Molecular FormulaC87H86BrF3N6O3
Molecular Weight1400.58 g/mol
Exact Mass1398.59
IUPAC Name5-bromo-2-fluoro-N-(3-methyl-4-propan-2-ylphenyl)benzamide;4-ethynylisoquinoline;2-fluoro-5-(2-isoquinolin-4-ylethyl)-N-(3-methyl-4-propan-2-ylphenyl)benzamide;2-fluoro-5-(2-isoquinolin-4-ylethynyl)-N-(3-methyl-4-propan-2-ylphenyl)benzamide;methane
SMILESC.C.C.C#Cc1cncc2ccccc12.Cc1cc(NC(=O)c2cc(Br)ccc2F)ccc1C(C)C.Cc1cc(NC(=O)c2cc(C#Cc3cncc4ccccc34)ccc2F)ccc1C(C)C.Cc1cc(NC(=O)c2cc(CCc3cncc4ccccc34)ccc2F)ccc1C(C)C
InChIInChI=1S/C28H27FN2O.C28H23FN2O.C17H17BrFNO.C11H7N.3CH4/c2*1-18(2)24-12-11-23(14-19(24)3)31-28(32)26-15-20(9-13-27(26)29)8-10-22-17-30-16-21-6-4-5-7-25(21)22;1-10(2)14-6-5-13(8-11(14)3)20-17(21)15-9-12(18)4-7-16(15)19;1-2-9-7-12-8-10-5-3-4-6-11(9)10;;;/h4-7,9,11-18H,8,10H2,1-3H3,(H,31,32);4-7,9,11-18H,1-3H3,(H,31,32);4-10H,1-3H3,(H,20,21);1,3-8H;3*1H4
InChIKeyGJMGQRXNFIUYDA-UHFFFAOYSA-N
XLogP22.70
TPSA125.97 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms100
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001400.58
LogP ≤ 522.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 5-bromo-2-fluoro-N-(3-methyl-4-propan-2-ylphenyl)benzamide;4-ethynylisoquinoline;2-fluoro-5-(2-isoquinolin-4-ylethyl)-N-(3-methyl-4-propan-2-ylphenyl)benzamide;2-fluoro-5-(2-isoquinolin-4-ylethynyl)-N-(3-methyl-4-propan-2-ylphenyl)benzamide;methane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-fluoro-N-(3-methyl-4-propan-2-ylphenyl)benzamide;4-ethynylisoquinoline;2-fluoro-5-(2-isoquinolin-4-ylethyl)-N-(3-methyl-4-propan-2-ylphenyl)benzamide;2-fluoro-5-(2-isoquinolin-4-ylethynyl)-N-(3-methyl-4-propan-2-ylphenyl)benzamide;methane?
The IUPAC name of 5-bromo-2-fluoro-N-(3-methyl-4-propan-2-ylphenyl)benzamide;4-ethynylisoquinoline;2-fluoro-5-(2-isoquinolin-4-ylethyl)-N-(3-methyl-4-propan-2-ylphenyl)benzamide;2-fluoro-5-(2-isoquinolin-4-ylethynyl)-N-(3-methyl-4-propan-2-ylphenyl)benzamide;methane (CID 158274842) is 5-bromo-2-fluoro-N-(3-methyl-4-propan-2-ylphenyl)benzamide;4-ethynylisoquinoline;2-fluoro-5-(2-isoquinolin-4-ylethyl)-N-(3-methyl-4-propan-2-ylphenyl)benzamide;2-fluoro-5-(2-isoquinolin-4-ylethynyl)-N-(3-methyl-4-propan-2-ylphenyl)benzamide;methane.
What is the SMILES notation for 5-bromo-2-fluoro-N-(3-methyl-4-propan-2-ylphenyl)benzamide;4-ethynylisoquinoline;2-fluoro-5-(2-isoquinolin-4-ylethyl)-N-(3-methyl-4-propan-2-ylphenyl)benzamide;2-fluoro-5-(2-isoquinolin-4-ylethynyl)-N-(3-methyl-4-propan-2-ylphenyl)benzamide;methane?
The canonical SMILES for 5-bromo-2-fluoro-N-(3-methyl-4-propan-2-ylphenyl)benzamide;4-ethynylisoquinoline;2-fluoro-5-(2-isoquinolin-4-ylethyl)-N-(3-methyl-4-propan-2-ylphenyl)benzamide;2-fluoro-5-(2-isoquinolin-4-ylethynyl)-N-(3-methyl-4-propan-2-ylphenyl)benzamide;methane is C.C.C.C#Cc1cncc2ccccc12.Cc1cc(NC(=O)c2cc(Br)ccc2F)ccc1C(C)C.Cc1cc(NC(=O)c2cc(C#Cc3cncc4ccccc34)ccc2F)ccc1C(C)C.Cc1cc(NC(=O)c2cc(CCc3cncc4ccccc34)ccc2F)ccc1C(C)C.
What is the InChIKey of 5-bromo-2-fluoro-N-(3-methyl-4-propan-2-ylphenyl)benzamide;4-ethynylisoquinoline;2-fluoro-5-(2-isoquinolin-4-ylethyl)-N-(3-methyl-4-propan-2-ylphenyl)benzamide;2-fluoro-5-(2-isoquinolin-4-ylethynyl)-N-(3-methyl-4-propan-2-ylphenyl)benzamide;methane?
The InChIKey is GJMGQRXNFIUYDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27FN2O.C28H23FN2O.C17H17BrFNO.C11H7N.3CH4/c2*1-18(2)24-12-11-23(14-19(24)3)31-28(32)26-15-20(9-13-27(26)29)8-10-22-17-30-16-21-6-4-5-7-25(21)22;1-10(2)14-6-5-13(8-11(14)3)20-17(21)15-9-12(18)4-7-16(15)19;1-2-9-7-12-8-10-5-3-4-6-11(9)10;;;/h4-7,9,11-18H,8,10H2,1-3H3,(H,31,32);4-7,9,11-18H,1-3H3,(H,31,32);4-10H,1-3H3,(H,20,21);1,3-8H;3*1H4.
What are the key properties of 5-bromo-2-fluoro-N-(3-methyl-4-propan-2-ylphenyl)benzamide;4-ethynylisoquinoline;2-fluoro-5-(2-isoquinolin-4-ylethyl)-N-(3-methyl-4-propan-2-ylphenyl)benzamide;2-fluoro-5-(2-isoquinolin-4-ylethynyl)-N-(3-methyl-4-propan-2-ylphenyl)benzamide;methane?
5-bromo-2-fluoro-N-(3-methyl-4-propan-2-ylphenyl)benzamide;4-ethynylisoquinoline;2-fluoro-5-(2-isoquinolin-4-ylethyl)-N-(3-methyl-4-propan-2-ylphenyl)benzamide;2-fluoro-5-(2-isoquinolin-4-ylethynyl)-N-(3-methyl-4-propan-2-ylphenyl)benzamide;methane has a molecular weight of 1400.58 g/mol, XLogP of 22.70, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-fluoro-N-(3-methyl-4-propan-2-ylphenyl)benzamide;4-ethynylisoquinoline;2-fluoro-5-(2-isoquinolin-4-ylethyl)-N-(3-methyl-4-propan-2-ylphenyl)benzamide;2-fluoro-5-(2-isoquinolin-4-ylethynyl)-N-(3-methyl-4-propan-2-ylphenyl)benzamide;methane is sourced from PubChem (CID 158274842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).