4-amino-4-(2-fluorophenyl)-N-(1-methyl-3,4-dihydroisoquinolin-7-yl)butanamide

C20H22FN3O — CID 163649962

IUPAC4-amino-4-(2-fluorophenyl)-N-(1-methyl-3,4-dihydroisoquinolin-7-yl)butanamide
SMILESCC1=NCCc2ccc(NC(=O)CCC(N)c3ccccc3F)cc21
InChIInChI=1S/C20H22FN3O/c1-13-17-12-15(7-6-14(17)10-11-23-13)24-20(25)9-8-19(22)16-4-2-3-5-18(16)21/h2-7,12,19H,8-11,22H2,1H3,(H,24,25)
InChIKeyILKSKUIESJBWBY-UHFFFAOYSA-N
MW339.41 g/mol
LogP3.61
Rot. Bonds5

About 4-amino-4-(2-fluorophenyl)-N-(1-methyl-3,4-dihydroisoquinolin-7-yl)butanamide

4-amino-4-(2-fluorophenyl)-N-(1-methyl-3,4-dihydroisoquinolin-7-yl)butanamide (PubChem CID 163649962) has the molecular formula C20H22FN3O and a molecular weight of 339.41 g/mol. Its IUPAC name is 4-amino-4-(2-fluorophenyl)-N-(1-methyl-3,4-dihydroisoquinolin-7-yl)butanamide.

Molecular Properties

Compound Name4-amino-4-(2-fluorophenyl)-N-(1-methyl-3,4-dihydroisoquinolin-7-yl)butanamide
PubChem CID163649962
Molecular FormulaC20H22FN3O
Molecular Weight339.41 g/mol
Exact Mass339.17
IUPAC Name4-amino-4-(2-fluorophenyl)-N-(1-methyl-3,4-dihydroisoquinolin-7-yl)butanamide
SMILESCC1=NCCc2ccc(NC(=O)CCC(N)c3ccccc3F)cc21
InChIInChI=1S/C20H22FN3O/c1-13-17-12-15(7-6-14(17)10-11-23-13)24-20(25)9-8-19(22)16-4-2-3-5-18(16)21/h2-7,12,19H,8-11,22H2,1H3,(H,24,25)
InChIKeyILKSKUIESJBWBY-UHFFFAOYSA-N
XLogP3.61
TPSA67.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.41
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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N-(3-fluoro-4-methylphenyl)-2-(3-methyl-4-oxo-3,4-dihydrophthalazin-1-yl)acetamide
CID 2975205
N-[(4-carbamimidoylphenyl)methyl]-2-[2-fluoro-6-phenyl-3-(propan-2-ylamino)phenyl]acetamide
CID 122194805
4-(dimethylamino)-N-[4-[[4-(4-fluorophenyl)-1-oxo-4a,8a-dihydrophthalazin-2-yl]methyl]phenyl]butanamide
CID 145979514
6,7-dimethyl-3-phenyl-2(1H)-quinoxalinone
CID 10658327
US9957261, Example 42
CID 118694736
US11364246, Example 4.2
CID 155375912
Chalcone derivative, F
CID 12871998

Frequently Asked Questions

What is the IUPAC name of 4-amino-4-(2-fluorophenyl)-N-(1-methyl-3,4-dihydroisoquinolin-7-yl)butanamide?
The IUPAC name of 4-amino-4-(2-fluorophenyl)-N-(1-methyl-3,4-dihydroisoquinolin-7-yl)butanamide (CID 163649962) is 4-amino-4-(2-fluorophenyl)-N-(1-methyl-3,4-dihydroisoquinolin-7-yl)butanamide.
What is the SMILES notation for 4-amino-4-(2-fluorophenyl)-N-(1-methyl-3,4-dihydroisoquinolin-7-yl)butanamide?
The canonical SMILES for 4-amino-4-(2-fluorophenyl)-N-(1-methyl-3,4-dihydroisoquinolin-7-yl)butanamide is CC1=NCCc2ccc(NC(=O)CCC(N)c3ccccc3F)cc21.
What is the InChIKey of 4-amino-4-(2-fluorophenyl)-N-(1-methyl-3,4-dihydroisoquinolin-7-yl)butanamide?
The InChIKey is ILKSKUIESJBWBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN3O/c1-13-17-12-15(7-6-14(17)10-11-23-13)24-20(25)9-8-19(22)16-4-2-3-5-18(16)21/h2-7,12,19H,8-11,22H2,1H3,(H,24,25).
What are the key properties of 4-amino-4-(2-fluorophenyl)-N-(1-methyl-3,4-dihydroisoquinolin-7-yl)butanamide?
4-amino-4-(2-fluorophenyl)-N-(1-methyl-3,4-dihydroisoquinolin-7-yl)butanamide has a molecular weight of 339.41 g/mol, XLogP of 3.61, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-4-(2-fluorophenyl)-N-(1-methyl-3,4-dihydroisoquinolin-7-yl)butanamide is sourced from PubChem (CID 163649962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).