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

C21H26ClFN4O2 — CID 120881313

IUPACN-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-4-[(propan-2-ylcarbamoylamino)methyl]benzamide;hydrochloride
SMILESCC(C)NC(=O)NCc1ccc(C(=O)Nc2ccc3c(c2F)CCNC3)cc1.Cl
InChIInChI=1S/C21H25FN4O2.ClH/c1-13(2)25-21(28)24-11-14-3-5-15(6-4-14)20(27)26-18-8-7-16-12-23-10-9-17(16)19(18)22;/h3-8,13,23H,9-12H2,1-2H3,(H,26,27)(H2,24,25,28);1H
InChIKeyJDPMZHOJDLIASP-UHFFFAOYSA-N
MW420.92 g/mol
LogP3.35
Rot. Bonds5

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

N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-4-[(propan-2-ylcarbamoylamino)methyl]benzamide;hydrochloride (PubChem CID 120881313) has the molecular formula C21H26ClFN4O2 and a molecular weight of 420.92 g/mol. Its IUPAC name is N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-4-[(propan-2-ylcarbamoylamino)methyl]benzamide;hydrochloride.

Molecular Properties

Compound NameN-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-4-[(propan-2-ylcarbamoylamino)methyl]benzamide;hydrochloride
PubChem CID120881313
Molecular FormulaC21H26ClFN4O2
Molecular Weight420.92 g/mol
Exact Mass420.17
IUPAC NameN-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-4-[(propan-2-ylcarbamoylamino)methyl]benzamide;hydrochloride
SMILESCC(C)NC(=O)NCc1ccc(C(=O)Nc2ccc3c(c2F)CCNC3)cc1.Cl
InChIInChI=1S/C21H25FN4O2.ClH/c1-13(2)25-21(28)24-11-14-3-5-15(6-4-14)20(27)26-18-8-7-16-12-23-10-9-17(16)19(18)22;/h3-8,13,23H,9-12H2,1-2H3,(H,26,27)(H2,24,25,28);1H
InChIKeyJDPMZHOJDLIASP-UHFFFAOYSA-N
XLogP3.35
TPSA82.26 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.92
LogP ≤ 53.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Analyze N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-4-[(propan-2-ylcarbamoylamino)methyl]benzamide;hydrochloride with MolForge

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Related Compounds

N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-4-propan-2-ylbenzamide
CID 120881766
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)-3-(propan-2-ylcarbamoylamino)benzamide;hydrochloride
CID 120882547
4-(difluoromethylsulfonylmethyl)-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)benzamide;hydrochloride
CID 120881033
N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-4-(methylsulfonylmethyl)benzamide
CID 120881504
4-butan-2-yloxy-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)benzamide;hydrochloride
CID 120882245
N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-4-(thiomorpholin-4-ylmethyl)benzamide
CID 120881986
4-N-ethyl-1-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-4-N-propylbenzene-1,4-dicarboxamide
CID 120881228
4-cyclobutyloxy-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)benzamide;hydrochloride
CID 120882637
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-(propylsulfonylamino)benzamide;hydrochloride
CID 120882089
N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-4-(2,2,2-trifluoroethoxy)benzamide
CID 120882700

Frequently Asked Questions

What is the IUPAC name of N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-4-[(propan-2-ylcarbamoylamino)methyl]benzamide;hydrochloride?
The IUPAC name of N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-4-[(propan-2-ylcarbamoylamino)methyl]benzamide;hydrochloride (CID 120881313) is N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-4-[(propan-2-ylcarbamoylamino)methyl]benzamide;hydrochloride.
What is the SMILES notation for N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-4-[(propan-2-ylcarbamoylamino)methyl]benzamide;hydrochloride?
The canonical SMILES for N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-4-[(propan-2-ylcarbamoylamino)methyl]benzamide;hydrochloride is CC(C)NC(=O)NCc1ccc(C(=O)Nc2ccc3c(c2F)CCNC3)cc1.Cl.
What is the InChIKey of N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-4-[(propan-2-ylcarbamoylamino)methyl]benzamide;hydrochloride?
The InChIKey is JDPMZHOJDLIASP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN4O2.ClH/c1-13(2)25-21(28)24-11-14-3-5-15(6-4-14)20(27)26-18-8-7-16-12-23-10-9-17(16)19(18)22;/h3-8,13,23H,9-12H2,1-2H3,(H,26,27)(H2,24,25,28);1H.
What are the key properties of N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-4-[(propan-2-ylcarbamoylamino)methyl]benzamide;hydrochloride?
N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-4-[(propan-2-ylcarbamoylamino)methyl]benzamide;hydrochloride has a molecular weight of 420.92 g/mol, XLogP of 3.35, 5 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)-4-[(propan-2-ylcarbamoylamino)methyl]benzamide;hydrochloride is sourced from PubChem (CID 120881313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).