N-[1-[(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)amino]-3-methyl-1-oxobutan-2-yl]-2-methoxybenzamide

C22H26FN3O3 — CID 120881100

IUPACN-[1-[(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)amino]-3-methyl-1-oxobutan-2-yl]-2-methoxybenzamide
SMILESCOc1ccccc1C(=O)NC(C(=O)Nc1ccc2c(c1F)CCNC2)C(C)C
InChIInChI=1S/C22H26FN3O3/c1-13(2)20(26-21(27)16-6-4-5-7-18(16)29-3)22(28)25-17-9-8-14-12-24-11-10-15(14)19(17)23/h4-9,13,20,24H,10-12H2,1-3H3,(H,25,28)(H,26,27)
InChIKeyWPLKEEUPGLPTBA-UHFFFAOYSA-N
MW399.47 g/mol
LogP2.87
Rot. Bonds6

About N-[1-[(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)amino]-3-methyl-1-oxobutan-2-yl]-2-methoxybenzamide

N-[1-[(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)amino]-3-methyl-1-oxobutan-2-yl]-2-methoxybenzamide (PubChem CID 120881100) has the molecular formula C22H26FN3O3 and a molecular weight of 399.47 g/mol. Its IUPAC name is N-[1-[(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)amino]-3-methyl-1-oxobutan-2-yl]-2-methoxybenzamide.

Molecular Properties

Compound NameN-[1-[(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)amino]-3-methyl-1-oxobutan-2-yl]-2-methoxybenzamide
PubChem CID120881100
Molecular FormulaC22H26FN3O3
Molecular Weight399.47 g/mol
Exact Mass399.20
IUPAC NameN-[1-[(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)amino]-3-methyl-1-oxobutan-2-yl]-2-methoxybenzamide
SMILESCOc1ccccc1C(=O)NC(C(=O)Nc1ccc2c(c1F)CCNC2)C(C)C
InChIInChI=1S/C22H26FN3O3/c1-13(2)20(26-21(27)16-6-4-5-7-18(16)29-3)22(28)25-17-9-8-14-12-24-11-10-15(14)19(17)23/h4-9,13,20,24H,10-12H2,1-3H3,(H,25,28)(H,26,27)
InChIKeyWPLKEEUPGLPTBA-UHFFFAOYSA-N
XLogP2.87
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 52.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze N-[1-[(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)amino]-3-methyl-1-oxobutan-2-yl]-2-methoxybenzamide with MolForge

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Related Compounds

2-ethoxy-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)benzamide;hydrochloride
CID 120883647
(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-methyl-2-phenylbutanamide;hydrochloride
CID 120883137
2-methoxy-N-(1,2,3,4-tetrahydroisoquinolin-5-yl)benzamide
CID 43808436
N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-(4-methoxyphenoxy)propanamide
CID 120883970
N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-(4-methoxyphenyl)propanamide;hydrochloride
CID 120883861
N-[(2S)-1-(4-acetamidoanilino)-3-methyl-1-oxobutan-2-yl]-2-methoxybenzamide
CID 29195554
N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-methyl-3-(3-methylbutan-2-ylamino)benzamide
CID 120883642
2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)propanamide;dihydrochloride
CID 120882617
2-fluoro-N-[(2R)-1-(2-methoxy-5-methylanilino)-3-methyl-1-oxobutan-2-yl]benzamide
CID 2521734
N-[1-(2-hydroxyethylamino)-3-methyl-1-oxobutan-2-yl]-2-methoxybenzamide
CID 78799665
2-ethylsulfanyl-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-3-methylbutanamide;hydrochloride
CID 120883917

Frequently Asked Questions

What is the IUPAC name of N-[1-[(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)amino]-3-methyl-1-oxobutan-2-yl]-2-methoxybenzamide?
The IUPAC name of N-[1-[(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)amino]-3-methyl-1-oxobutan-2-yl]-2-methoxybenzamide (CID 120881100) is N-[1-[(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)amino]-3-methyl-1-oxobutan-2-yl]-2-methoxybenzamide.
What is the SMILES notation for N-[1-[(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)amino]-3-methyl-1-oxobutan-2-yl]-2-methoxybenzamide?
The canonical SMILES for N-[1-[(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)amino]-3-methyl-1-oxobutan-2-yl]-2-methoxybenzamide is COc1ccccc1C(=O)NC(C(=O)Nc1ccc2c(c1F)CCNC2)C(C)C.
What is the InChIKey of N-[1-[(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)amino]-3-methyl-1-oxobutan-2-yl]-2-methoxybenzamide?
The InChIKey is WPLKEEUPGLPTBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN3O3/c1-13(2)20(26-21(27)16-6-4-5-7-18(16)29-3)22(28)25-17-9-8-14-12-24-11-10-15(14)19(17)23/h4-9,13,20,24H,10-12H2,1-3H3,(H,25,28)(H,26,27).
What are the key properties of N-[1-[(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)amino]-3-methyl-1-oxobutan-2-yl]-2-methoxybenzamide?
N-[1-[(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)amino]-3-methyl-1-oxobutan-2-yl]-2-methoxybenzamide has a molecular weight of 399.47 g/mol, XLogP of 2.87, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)amino]-3-methyl-1-oxobutan-2-yl]-2-methoxybenzamide is sourced from PubChem (CID 120881100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).