N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-methyl-3-(3-methylbutan-2-ylamino)benzamide

C22H28FN3O — CID 120883642

IUPACN-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-methyl-3-(3-methylbutan-2-ylamino)benzamide
SMILESCc1c(NC(C)C(C)C)cccc1C(=O)Nc1ccc2c(c1F)CCNC2
InChIInChI=1S/C22H28FN3O/c1-13(2)15(4)25-19-7-5-6-17(14(19)3)22(27)26-20-9-8-16-12-24-11-10-18(16)21(20)23/h5-9,13,15,24-25H,10-12H2,1-4H3,(H,26,27)
InChIKeyZSPPCGPWKZJSSI-UHFFFAOYSA-N
MW369.48 g/mol
LogP4.49
Rot. Bonds5

About N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-methyl-3-(3-methylbutan-2-ylamino)benzamide

N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-methyl-3-(3-methylbutan-2-ylamino)benzamide (PubChem CID 120883642) has the molecular formula C22H28FN3O and a molecular weight of 369.48 g/mol. Its IUPAC name is N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-methyl-3-(3-methylbutan-2-ylamino)benzamide.

Molecular Properties

Compound NameN-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-methyl-3-(3-methylbutan-2-ylamino)benzamide
PubChem CID120883642
Molecular FormulaC22H28FN3O
Molecular Weight369.48 g/mol
Exact Mass369.22
IUPAC NameN-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-methyl-3-(3-methylbutan-2-ylamino)benzamide
SMILESCc1c(NC(C)C(C)C)cccc1C(=O)Nc1ccc2c(c1F)CCNC2
InChIInChI=1S/C22H28FN3O/c1-13(2)15(4)25-19-7-5-6-17(14(19)3)22(27)26-20-9-8-16-12-24-11-10-18(16)21(20)23/h5-9,13,15,24-25H,10-12H2,1-4H3,(H,26,27)
InChIKeyZSPPCGPWKZJSSI-UHFFFAOYSA-N
XLogP4.49
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.48
LogP ≤ 54.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-methyl-3-(2-oxoimidazolidin-1-yl)benzamide
CID 120883484
N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-6-methyl-2-oxo-1H-pyridine-3-carboxamide;hydrochloride
CID 120882309
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)-2,5-dimethyl-1-propan-2-ylpyrrole-3-carboxamide;hydrochloride
CID 120882169
N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2,5-dimethylbenzamide;hydrochloride
CID 120882587
N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide;hydrochloride
CID 120881241
2-ethoxy-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)benzamide;hydrochloride
CID 120883647
N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-methyl-5-methylsulfonylbenzamide
CID 120881076
N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-3-(propan-2-ylcarbamoylamino)benzamide;hydrochloride
CID 120882547
N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-methyl-4-propan-2-ylpyrimidine-5-carboxamide;hydrochloride
CID 120882689
(2R)-2-(dimethylamino)-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-3-methylbutanamide
CID 120880934
N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-3,4-dimethylbenzamide
CID 120883840

Frequently Asked Questions

What is the IUPAC name of N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-methyl-3-(3-methylbutan-2-ylamino)benzamide?
The IUPAC name of N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-methyl-3-(3-methylbutan-2-ylamino)benzamide (CID 120883642) is N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-methyl-3-(3-methylbutan-2-ylamino)benzamide.
What is the SMILES notation for N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-methyl-3-(3-methylbutan-2-ylamino)benzamide?
The canonical SMILES for N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-methyl-3-(3-methylbutan-2-ylamino)benzamide is Cc1c(NC(C)C(C)C)cccc1C(=O)Nc1ccc2c(c1F)CCNC2.
What is the InChIKey of N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-methyl-3-(3-methylbutan-2-ylamino)benzamide?
The InChIKey is ZSPPCGPWKZJSSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28FN3O/c1-13(2)15(4)25-19-7-5-6-17(14(19)3)22(27)26-20-9-8-16-12-24-11-10-18(16)21(20)23/h5-9,13,15,24-25H,10-12H2,1-4H3,(H,26,27).
What are the key properties of N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-methyl-3-(3-methylbutan-2-ylamino)benzamide?
N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-methyl-3-(3-methylbutan-2-ylamino)benzamide has a molecular weight of 369.48 g/mol, XLogP of 4.49, 5 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)-2-methyl-3-(3-methylbutan-2-ylamino)benzamide is sourced from PubChem (CID 120883642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).