3-fluoro-N-methyl-4-[1-oxo-2-[(3R)-1-propan-2-ylpyrrolidin-3-yl]-3,4-dihydroisoquinolin-6-yl]benzamide

C24H28FN3O2 — CID 57438758

IUPAC3-fluoro-N-methyl-4-[1-oxo-2-[(3R)-1-propan-2-ylpyrrolidin-3-yl]-3,4-dihydroisoquinolin-6-yl]benzamide
SMILESCNC(=O)c1ccc(-c2ccc3c(c2)CCN([C@@H]2CCN(C(C)C)C2)C3=O)c(F)c1
InChIInChI=1S/C24H28FN3O2/c1-15(2)27-10-9-19(14-27)28-11-8-17-12-16(4-7-21(17)24(28)30)20-6-5-18(13-22(20)25)23(29)26-3/h4-7,12-13,15,19H,8-11,14H2,1-3H3,(H,26,29)/t19-/m1/s1
InChIKeyWBAYHCKAMHKBCC-LJQANCHMSA-N
MW409.51 g/mol
LogP3.33
Rot. Bonds4

About 3-fluoro-N-methyl-4-[1-oxo-2-[(3R)-1-propan-2-ylpyrrolidin-3-yl]-3,4-dihydroisoquinolin-6-yl]benzamide

3-fluoro-N-methyl-4-[1-oxo-2-[(3R)-1-propan-2-ylpyrrolidin-3-yl]-3,4-dihydroisoquinolin-6-yl]benzamide (PubChem CID 57438758) has the molecular formula C24H28FN3O2 and a molecular weight of 409.51 g/mol. Its IUPAC name is 3-fluoro-N-methyl-4-[1-oxo-2-[(3R)-1-propan-2-ylpyrrolidin-3-yl]-3,4-dihydroisoquinolin-6-yl]benzamide.

Molecular Properties

Compound Name3-fluoro-N-methyl-4-[1-oxo-2-[(3R)-1-propan-2-ylpyrrolidin-3-yl]-3,4-dihydroisoquinolin-6-yl]benzamide
PubChem CID57438758
Molecular FormulaC24H28FN3O2
Molecular Weight409.51 g/mol
Exact Mass409.22
IUPAC Name3-fluoro-N-methyl-4-[1-oxo-2-[(3R)-1-propan-2-ylpyrrolidin-3-yl]-3,4-dihydroisoquinolin-6-yl]benzamide
SMILESCNC(=O)c1ccc(-c2ccc3c(c2)CCN([C@@H]2CCN(C(C)C)C2)C3=O)c(F)c1
InChIInChI=1S/C24H28FN3O2/c1-15(2)27-10-9-19(14-27)28-11-8-17-12-16(4-7-21(17)24(28)30)20-6-5-18(13-22(20)25)23(29)26-3/h4-7,12-13,15,19H,8-11,14H2,1-3H3,(H,26,29)/t19-/m1/s1
InChIKeyWBAYHCKAMHKBCC-LJQANCHMSA-N
XLogP3.33
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.51
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-ethyl-3-fluoro-4-[1-oxo-2-[(3S)-1-propan-2-ylpyrrolidin-3-yl]-3,4-dihydroisoquinolin-6-yl]benzamide
CID 25222219
2-[(3R)-1-propan-2-ylpyrrolidin-3-yl]-6-[4-(pyrrolidine-1-carbonyl)phenyl]-3,4-dihydroisoquinolin-1-one
CID 57438754
2-[(3S)-1-propan-2-ylpyrrolidin-3-yl]-6-[4-(pyrrolidine-1-carbonyl)phenyl]-3,4-dihydroisoquinolin-1-one
CID 25221764
4-[2-[(3S)-1-cyclobutylpyrrolidin-3-yl]-1-oxo-3,4-dihydroisoquinolin-6-yl]-3-fluoro-N-[(2S)-1-methoxypropan-2-yl]benzamide
CID 25222651
4-[2-[(3R)-1-cyclobutylpyrrolidin-3-yl]-1-oxo-3,4-dihydroisoquinolin-6-yl]-3-fluoro-N-(2-propan-2-yloxyethyl)benzamide
CID 68731163
4-[2-(1-cyclobutylpyrrolidin-3-yl)-1-oxo-3,4-dihydroisoquinolin-6-yl]-3-fluoro-N-(2-propan-2-yloxyethyl)benzamide
CID 57479844
methyl 4-[2-(1-cyclobutylpyrrolidin-3-yl)-1-oxo-3,4-dihydroisoquinolin-6-yl]-3-fluorobenzoate
CID 68732666
4-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-3-fluoro-N-methylbenzamide
CID 69447299
4-[[2-[(3S)-1-cyclopentylpyrrolidin-3-yl]-1-oxo-3,4-dihydroisoquinolin-6-yl]oxy]-N-methylbenzamide
CID 25221423
4-[2-(1-cyclopentylpyrrolidin-3-yl)-1-oxo-3,4-dihydroisoquinolin-6-yl]benzamide
CID 68999421
4-[2-[(2R)-4-cyclobutyl-4-iminobutan-2-yl]-1-oxo-3,4-dihydroisoquinolin-6-yl]-N-cyclopentyl-3-fluorobenzamide
CID 174602206
methyl 3-fluoro-4-[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]benzoate
CID 69083213

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-methyl-4-[1-oxo-2-[(3R)-1-propan-2-ylpyrrolidin-3-yl]-3,4-dihydroisoquinolin-6-yl]benzamide?
The IUPAC name of 3-fluoro-N-methyl-4-[1-oxo-2-[(3R)-1-propan-2-ylpyrrolidin-3-yl]-3,4-dihydroisoquinolin-6-yl]benzamide (CID 57438758) is 3-fluoro-N-methyl-4-[1-oxo-2-[(3R)-1-propan-2-ylpyrrolidin-3-yl]-3,4-dihydroisoquinolin-6-yl]benzamide.
What is the SMILES notation for 3-fluoro-N-methyl-4-[1-oxo-2-[(3R)-1-propan-2-ylpyrrolidin-3-yl]-3,4-dihydroisoquinolin-6-yl]benzamide?
The canonical SMILES for 3-fluoro-N-methyl-4-[1-oxo-2-[(3R)-1-propan-2-ylpyrrolidin-3-yl]-3,4-dihydroisoquinolin-6-yl]benzamide is CNC(=O)c1ccc(-c2ccc3c(c2)CCN([C@@H]2CCN(C(C)C)C2)C3=O)c(F)c1.
What is the InChIKey of 3-fluoro-N-methyl-4-[1-oxo-2-[(3R)-1-propan-2-ylpyrrolidin-3-yl]-3,4-dihydroisoquinolin-6-yl]benzamide?
The InChIKey is WBAYHCKAMHKBCC-LJQANCHMSA-N. The full InChI is InChI=1S/C24H28FN3O2/c1-15(2)27-10-9-19(14-27)28-11-8-17-12-16(4-7-21(17)24(28)30)20-6-5-18(13-22(20)25)23(29)26-3/h4-7,12-13,15,19H,8-11,14H2,1-3H3,(H,26,29)/t19-/m1/s1.
What are the key properties of 3-fluoro-N-methyl-4-[1-oxo-2-[(3R)-1-propan-2-ylpyrrolidin-3-yl]-3,4-dihydroisoquinolin-6-yl]benzamide?
3-fluoro-N-methyl-4-[1-oxo-2-[(3R)-1-propan-2-ylpyrrolidin-3-yl]-3,4-dihydroisoquinolin-6-yl]benzamide has a molecular weight of 409.51 g/mol, XLogP of 3.33, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-methyl-4-[1-oxo-2-[(3R)-1-propan-2-ylpyrrolidin-3-yl]-3,4-dihydroisoquinolin-6-yl]benzamide is sourced from PubChem (CID 57438758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).