N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-3-(4-methyl-1H-benzimidazol-2-yl)propanamide;dihydrochloride

C20H23Cl2FN4O — CID 120884023

IUPACN-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-3-(4-methyl-1H-benzimidazol-2-yl)propanamide;dihydrochloride
SMILESCc1cccc2[nH]c(CCC(=O)Nc3ccc4c(c3F)CCNC4)nc12.Cl.Cl
InChIInChI=1S/C20H21FN4O.2ClH/c1-12-3-2-4-16-20(12)25-17(23-16)7-8-18(26)24-15-6-5-13-11-22-10-9-14(13)19(15)21;;/h2-6,22H,7-11H2,1H3,(H,23,25)(H,24,26);2*1H
InChIKeyFOQJEXDLZXGAAQ-UHFFFAOYSA-N
MW425.34 g/mol
LogP4.07
Rot. Bonds4

About N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-3-(4-methyl-1H-benzimidazol-2-yl)propanamide;dihydrochloride

N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-3-(4-methyl-1H-benzimidazol-2-yl)propanamide;dihydrochloride (PubChem CID 120884023) has the molecular formula C20H23Cl2FN4O and a molecular weight of 425.34 g/mol. Its IUPAC name is N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-3-(4-methyl-1H-benzimidazol-2-yl)propanamide;dihydrochloride.

Molecular Properties

Compound NameN-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-3-(4-methyl-1H-benzimidazol-2-yl)propanamide;dihydrochloride
PubChem CID120884023
Molecular FormulaC20H23Cl2FN4O
Molecular Weight425.34 g/mol
Exact Mass424.12
IUPAC NameN-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-3-(4-methyl-1H-benzimidazol-2-yl)propanamide;dihydrochloride
SMILESCc1cccc2[nH]c(CCC(=O)Nc3ccc4c(c3F)CCNC4)nc12.Cl.Cl
InChIInChI=1S/C20H21FN4O.2ClH/c1-12-3-2-4-16-20(12)25-17(23-16)7-8-18(26)24-15-6-5-13-11-22-10-9-14(13)19(15)21;;/h2-6,22H,7-11H2,1H3,(H,23,25)(H,24,26);2*1H
InChIKeyFOQJEXDLZXGAAQ-UHFFFAOYSA-N
XLogP4.07
TPSA69.81 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.34
LogP ≤ 54.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-3-(1,4,6-trimethyl-3-oxo-2H-pyrazolo[3,4-b]pyridin-5-yl)propanamide;dihydrochloride
CID 120883017
N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-methylsulfonylacetamide;hydrochloride
CID 120884179
N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-3-pyrazol-1-ylpropanamide;dihydrochloride
CID 120884039
N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-(methylsulfamoyl)acetamide;hydrochloride
CID 120881417
N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-3-propan-2-yloxypropanamide
CID 120883744
N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-3-[3-(1-methoxyethyl)-1,2,4-oxadiazol-5-yl]propanamide;hydrochloride
CID 120882839
3-(2,5-dimethoxyphenyl)-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)propanamide;hydrochloride
CID 120882745
N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-3-(oxan-2-yl)propanamide;hydrochloride
CID 120881399
3-(3,5-dimethylphenoxy)-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)propanamide
CID 120883364
N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-N',N'-dipropylbutanediamide
CID 120883280
3-[4-(difluoromethoxy)phenyl]-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)propanamide
CID 120881866
N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-(3-methoxyphenoxy)acetamide;hydrochloride
CID 120882521

Frequently Asked Questions

What is the IUPAC name of N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-3-(4-methyl-1H-benzimidazol-2-yl)propanamide;dihydrochloride?
The IUPAC name of N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-3-(4-methyl-1H-benzimidazol-2-yl)propanamide;dihydrochloride (CID 120884023) is N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-3-(4-methyl-1H-benzimidazol-2-yl)propanamide;dihydrochloride.
What is the SMILES notation for N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-3-(4-methyl-1H-benzimidazol-2-yl)propanamide;dihydrochloride?
The canonical SMILES for N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-3-(4-methyl-1H-benzimidazol-2-yl)propanamide;dihydrochloride is Cc1cccc2[nH]c(CCC(=O)Nc3ccc4c(c3F)CCNC4)nc12.Cl.Cl.
What is the InChIKey of N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-3-(4-methyl-1H-benzimidazol-2-yl)propanamide;dihydrochloride?
The InChIKey is FOQJEXDLZXGAAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN4O.2ClH/c1-12-3-2-4-16-20(12)25-17(23-16)7-8-18(26)24-15-6-5-13-11-22-10-9-14(13)19(15)21;;/h2-6,22H,7-11H2,1H3,(H,23,25)(H,24,26);2*1H.
What are the key properties of N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-3-(4-methyl-1H-benzimidazol-2-yl)propanamide;dihydrochloride?
N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-3-(4-methyl-1H-benzimidazol-2-yl)propanamide;dihydrochloride has a molecular weight of 425.34 g/mol, XLogP of 4.07, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-3-(4-methyl-1H-benzimidazol-2-yl)propanamide;dihydrochloride is sourced from PubChem (CID 120884023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).