N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-3-(propan-2-ylcarbamoylamino)benzamide;hydrochloride

C20H24ClFN4O2 — CID 120882547

IUPACN-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-3-(propan-2-ylcarbamoylamino)benzamide;hydrochloride
SMILESCC(C)NC(=O)Nc1cccc(C(=O)Nc2ccc3c(c2F)CCNC3)c1.Cl
InChIInChI=1S/C20H23FN4O2.ClH/c1-12(2)23-20(27)24-15-5-3-4-13(10-15)19(26)25-17-7-6-14-11-22-9-8-16(14)18(17)21;/h3-7,10,12,22H,8-9,11H2,1-2H3,(H,25,26)(H2,23,24,27);1H
InChIKeyYJDSNHKIZZQSBJ-UHFFFAOYSA-N
MW406.89 g/mol
LogP3.68
Rot. Bonds4

About N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-3-(propan-2-ylcarbamoylamino)benzamide;hydrochloride

N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-3-(propan-2-ylcarbamoylamino)benzamide;hydrochloride (PubChem CID 120882547) has the molecular formula C20H24ClFN4O2 and a molecular weight of 406.89 g/mol. Its IUPAC name is N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-3-(propan-2-ylcarbamoylamino)benzamide;hydrochloride.

Molecular Properties

Compound NameN-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-3-(propan-2-ylcarbamoylamino)benzamide;hydrochloride
PubChem CID120882547
Molecular FormulaC20H24ClFN4O2
Molecular Weight406.89 g/mol
Exact Mass406.16
IUPAC NameN-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-3-(propan-2-ylcarbamoylamino)benzamide;hydrochloride
SMILESCC(C)NC(=O)Nc1cccc(C(=O)Nc2ccc3c(c2F)CCNC3)c1.Cl
InChIInChI=1S/C20H23FN4O2.ClH/c1-12(2)23-20(27)24-15-5-3-4-13(10-15)19(26)25-17-7-6-14-11-22-9-8-16(14)18(17)21;/h3-7,10,12,22H,8-9,11H2,1-2H3,(H,25,26)(H2,23,24,27);1H
InChIKeyYJDSNHKIZZQSBJ-UHFFFAOYSA-N
XLogP3.68
TPSA82.26 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.89
LogP ≤ 53.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-4-[(propan-2-ylcarbamoylamino)methyl]benzamide;hydrochloride
CID 120881313
N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-3-(propylsulfonylamino)benzamide
CID 120881058
3,5-diacetamido-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)benzamide
CID 120881524
N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-3,4-dimethylbenzamide
CID 120883840
N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-4-propan-2-ylbenzamide
CID 120881766
3-(ethylsulfamoyl)-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)benzamide;hydrochloride
CID 120881911
3-N-(2,2-dimethylpropyl)-1-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-3-N-methylbenzene-1,3-dicarboxamide;hydrochloride
CID 120883477
N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-4-(2-methylpropoxy)benzamide;hydrochloride
CID 120882789
N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-methyl-3-(3-methylbutan-2-ylamino)benzamide
CID 120883642
1-propan-2-yl-3-(1,2,3,4-tetrahydroisoquinolin-6-yl)urea
CID 66935877
2-(dimethylamino)-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)pyridine-4-carboxamide;dihydrochloride
CID 120881367
N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-methyl-2-(phenylcarbamoylamino)propanamide;hydrochloride
CID 120883039

Frequently Asked Questions

What is the IUPAC name of N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-3-(propan-2-ylcarbamoylamino)benzamide;hydrochloride?
The IUPAC name of N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-3-(propan-2-ylcarbamoylamino)benzamide;hydrochloride (CID 120882547) is N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-3-(propan-2-ylcarbamoylamino)benzamide;hydrochloride.
What is the SMILES notation for N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-3-(propan-2-ylcarbamoylamino)benzamide;hydrochloride?
The canonical SMILES for N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-3-(propan-2-ylcarbamoylamino)benzamide;hydrochloride is CC(C)NC(=O)Nc1cccc(C(=O)Nc2ccc3c(c2F)CCNC3)c1.Cl.
What is the InChIKey of N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-3-(propan-2-ylcarbamoylamino)benzamide;hydrochloride?
The InChIKey is YJDSNHKIZZQSBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN4O2.ClH/c1-12(2)23-20(27)24-15-5-3-4-13(10-15)19(26)25-17-7-6-14-11-22-9-8-16(14)18(17)21;/h3-7,10,12,22H,8-9,11H2,1-2H3,(H,25,26)(H2,23,24,27);1H.
What are the key properties of N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-3-(propan-2-ylcarbamoylamino)benzamide;hydrochloride?
N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-3-(propan-2-ylcarbamoylamino)benzamide;hydrochloride has a molecular weight of 406.89 g/mol, XLogP of 3.68, 4 rotatable bonds, 4 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-(propan-2-ylcarbamoylamino)benzamide;hydrochloride is sourced from PubChem (CID 120882547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).