N-[2-[[2-(4-fluorophenyl)acetyl]amino]ethyl]-2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide

C25H30FN3O3 — CID 56527860

IUPACN-[2-[[2-(4-fluorophenyl)acetyl]amino]ethyl]-2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCC(C)CC(=O)N1Cc2ccccc2CC1C(=O)NCCNC(=O)Cc1ccc(F)cc1
InChIInChI=1S/C25H30FN3O3/c1-17(2)13-24(31)29-16-20-6-4-3-5-19(20)15-22(29)25(32)28-12-11-27-23(30)14-18-7-9-21(26)10-8-18/h3-10,17,22H,11-16H2,1-2H3,(H,27,30)(H,28,32)
InChIKeyAUXAPHRJEPJKBB-UHFFFAOYSA-N
MW439.53 g/mol
LogP2.60
Rot. Bonds8

About N-[2-[[2-(4-fluorophenyl)acetyl]amino]ethyl]-2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide

N-[2-[[2-(4-fluorophenyl)acetyl]amino]ethyl]-2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 56527860) has the molecular formula C25H30FN3O3 and a molecular weight of 439.53 g/mol. Its IUPAC name is N-[2-[[2-(4-fluorophenyl)acetyl]amino]ethyl]-2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound NameN-[2-[[2-(4-fluorophenyl)acetyl]amino]ethyl]-2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID56527860
Molecular FormulaC25H30FN3O3
Molecular Weight439.53 g/mol
Exact Mass439.23
IUPAC NameN-[2-[[2-(4-fluorophenyl)acetyl]amino]ethyl]-2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCC(C)CC(=O)N1Cc2ccccc2CC1C(=O)NCCNC(=O)Cc1ccc(F)cc1
InChIInChI=1S/C25H30FN3O3/c1-17(2)13-24(31)29-16-20-6-4-3-5-19(20)15-22(29)25(32)28-12-11-27-23(30)14-18-7-9-21(26)10-8-18/h3-10,17,22H,11-16H2,1-2H3,(H,27,30)(H,28,32)
InChIKeyAUXAPHRJEPJKBB-UHFFFAOYSA-N
XLogP2.60
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.53
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(3-hydroxybutyl)-2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 111429312
4-[[2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]butanoic acid
CID 119170571
2-(3-methylbutanoyl)-N-[[4-(1H-pyrazol-5-yl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 56548869
N-[2-(4-ethoxyanilino)-2-oxoethyl]-2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 56527949
N-(2-amino-1-cyclopropylethyl)-2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 119617937
3-methyl-1-[(3S)-3-(thiomorpholine-4-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]butan-1-one
CID 95150881
2-[2-(butylamino)-2-oxoethyl]-N-[2-(4-fluorophenyl)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 55738492
(3R)-N-[2-(4-fluorophenyl)ethyl]-2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 2222183
2-(2-chlorobenzoyl)-N-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 112790992
(3S)-2-[3-amino-4-(2-fluorophenyl)butanoyl]-N-[(2-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 143059567
N-[3-chloro-4-(2-methoxyethylcarbamoyl)phenyl]-2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 56514500
N-[2-(4-fluorophenyl)ethyl]-2-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 60513177

Frequently Asked Questions

What is the IUPAC name of N-[2-[[2-(4-fluorophenyl)acetyl]amino]ethyl]-2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of N-[2-[[2-(4-fluorophenyl)acetyl]amino]ethyl]-2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 56527860) is N-[2-[[2-(4-fluorophenyl)acetyl]amino]ethyl]-2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for N-[2-[[2-(4-fluorophenyl)acetyl]amino]ethyl]-2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for N-[2-[[2-(4-fluorophenyl)acetyl]amino]ethyl]-2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide is CC(C)CC(=O)N1Cc2ccccc2CC1C(=O)NCCNC(=O)Cc1ccc(F)cc1.
What is the InChIKey of N-[2-[[2-(4-fluorophenyl)acetyl]amino]ethyl]-2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is AUXAPHRJEPJKBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30FN3O3/c1-17(2)13-24(31)29-16-20-6-4-3-5-19(20)15-22(29)25(32)28-12-11-27-23(30)14-18-7-9-21(26)10-8-18/h3-10,17,22H,11-16H2,1-2H3,(H,27,30)(H,28,32).
What are the key properties of N-[2-[[2-(4-fluorophenyl)acetyl]amino]ethyl]-2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
N-[2-[[2-(4-fluorophenyl)acetyl]amino]ethyl]-2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 439.53 g/mol, XLogP of 2.60, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[2-(4-fluorophenyl)acetyl]amino]ethyl]-2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 56527860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).