(2S)-N-[1-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-3-methyl-1-oxobutan-2-yl]-2-(methylamino)propanamide

C18H26FN3O2 — CID 144572630

IUPAC(2S)-N-[1-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-3-methyl-1-oxobutan-2-yl]-2-(methylamino)propanamide
SMILESCN[C@@H](C)C(=O)NC(C(=O)N1CCc2cc(F)ccc2C1)C(C)C
InChIInChI=1S/C18H26FN3O2/c1-11(2)16(21-17(23)12(3)20-4)18(24)22-8-7-13-9-15(19)6-5-14(13)10-22/h5-6,9,11-12,16,20H,7-8,10H2,1-4H3,(H,21,23)/t12-,16?/m0/s1
InChIKeyYJAYUOLWQBEWHQ-HKALDPMFSA-N
MW335.42 g/mol
LogP1.46
Rot. Bonds5

About (2S)-N-[1-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-3-methyl-1-oxobutan-2-yl]-2-(methylamino)propanamide

(2S)-N-[1-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-3-methyl-1-oxobutan-2-yl]-2-(methylamino)propanamide (PubChem CID 144572630) has the molecular formula C18H26FN3O2 and a molecular weight of 335.42 g/mol. Its IUPAC name is (2S)-N-[1-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-3-methyl-1-oxobutan-2-yl]-2-(methylamino)propanamide.

Molecular Properties

Compound Name(2S)-N-[1-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-3-methyl-1-oxobutan-2-yl]-2-(methylamino)propanamide
PubChem CID144572630
Molecular FormulaC18H26FN3O2
Molecular Weight335.42 g/mol
Exact Mass335.20
IUPAC Name(2S)-N-[1-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-3-methyl-1-oxobutan-2-yl]-2-(methylamino)propanamide
SMILESCN[C@@H](C)C(=O)NC(C(=O)N1CCc2cc(F)ccc2C1)C(C)C
InChIInChI=1S/C18H26FN3O2/c1-11(2)16(21-17(23)12(3)20-4)18(24)22-8-7-13-9-15(19)6-5-14(13)10-22/h5-6,9,11-12,16,20H,7-8,10H2,1-4H3,(H,21,23)/t12-,16?/m0/s1
InChIKeyYJAYUOLWQBEWHQ-HKALDPMFSA-N
XLogP1.46
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.42
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2S)-N-[1-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-3-methyl-1-oxobutan-2-yl]-2-(methylamino)propanamide with MolForge

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Launch Full Analysis

Related Compounds

1-(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropan-1-one
CID 165136223
(1R)-N-(2,6-difluorophenyl)-7-fluoro-2-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide
CID 90070335
N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methyl-1-oxobutan-2-yl]-2-ethylbutanamide
CID 110349007
(2S)-N-[(2S)-1-[(2S)-2-[2-(6-fluoro-2,3-dihydroindol-1-yl)-4-pyridinyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-(methylamino)propanamide
CID 66890392
N-[1-(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]-2-phenoxyacetamide
CID 166180934
3-chloro-N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methyl-1-oxobutan-2-yl]benzamide
CID 110349024
N-[1-[2-[6-(5-fluoro-2,3-dihydroindol-1-yl)-2-methylpyrimidin-4-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-(methylamino)propanamide
CID 58111934
1-(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-(methylamino)ethanone;hydrochloride
CID 120705217
N-[(2R)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-methyl-1-oxobutan-2-yl]benzamide
CID 7096893
phenyl N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methyl-1-oxobutan-2-yl]carbamate
CID 110349033
5-fluoro-N-methyl-1,3-dihydroisoindole-2-carboxamide
CID 175773475
N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methyl-1-oxobutan-2-yl]thiophene-2-carboxamide
CID 47008426

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[1-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-3-methyl-1-oxobutan-2-yl]-2-(methylamino)propanamide?
The IUPAC name of (2S)-N-[1-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-3-methyl-1-oxobutan-2-yl]-2-(methylamino)propanamide (CID 144572630) is (2S)-N-[1-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-3-methyl-1-oxobutan-2-yl]-2-(methylamino)propanamide.
What is the SMILES notation for (2S)-N-[1-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-3-methyl-1-oxobutan-2-yl]-2-(methylamino)propanamide?
The canonical SMILES for (2S)-N-[1-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-3-methyl-1-oxobutan-2-yl]-2-(methylamino)propanamide is CN[C@@H](C)C(=O)NC(C(=O)N1CCc2cc(F)ccc2C1)C(C)C.
What is the InChIKey of (2S)-N-[1-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-3-methyl-1-oxobutan-2-yl]-2-(methylamino)propanamide?
The InChIKey is YJAYUOLWQBEWHQ-HKALDPMFSA-N. The full InChI is InChI=1S/C18H26FN3O2/c1-11(2)16(21-17(23)12(3)20-4)18(24)22-8-7-13-9-15(19)6-5-14(13)10-22/h5-6,9,11-12,16,20H,7-8,10H2,1-4H3,(H,21,23)/t12-,16?/m0/s1.
What are the key properties of (2S)-N-[1-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-3-methyl-1-oxobutan-2-yl]-2-(methylamino)propanamide?
(2S)-N-[1-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-3-methyl-1-oxobutan-2-yl]-2-(methylamino)propanamide has a molecular weight of 335.42 g/mol, XLogP of 1.46, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[1-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-3-methyl-1-oxobutan-2-yl]-2-(methylamino)propanamide is sourced from PubChem (CID 144572630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).