N-[1-[2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)acetyl]-3,4-dihydro-2H-quinolin-5-yl]-4-fluorobenzamide

C29H28FN3O3 — CID 55979289

IUPACN-[1-[2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)acetyl]-3,4-dihydro-2H-quinolin-5-yl]-4-fluorobenzamide
SMILESCC(=O)N1CCc2ccccc2C1CC(=O)N1CCCc2c(NC(=O)c3ccc(F)cc3)cccc21
InChIInChI=1S/C29H28FN3O3/c1-19(34)32-17-15-20-6-2-3-7-23(20)27(32)18-28(35)33-16-5-8-24-25(9-4-10-26(24)33)31-29(36)21-11-13-22(30)14-12-21/h2-4,6-7,9-14,27H,5,8,15-18H2,1H3,(H,31,36)
InChIKeyPJFXOYKYEHOAEH-UHFFFAOYSA-N
MW485.56 g/mol
LogP4.89
Rot. Bonds4

About N-[1-[2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)acetyl]-3,4-dihydro-2H-quinolin-5-yl]-4-fluorobenzamide

N-[1-[2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)acetyl]-3,4-dihydro-2H-quinolin-5-yl]-4-fluorobenzamide (PubChem CID 55979289) has the molecular formula C29H28FN3O3 and a molecular weight of 485.56 g/mol. Its IUPAC name is N-[1-[2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)acetyl]-3,4-dihydro-2H-quinolin-5-yl]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[1-[2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)acetyl]-3,4-dihydro-2H-quinolin-5-yl]-4-fluorobenzamide
PubChem CID55979289
Molecular FormulaC29H28FN3O3
Molecular Weight485.56 g/mol
Exact Mass485.21
IUPAC NameN-[1-[2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)acetyl]-3,4-dihydro-2H-quinolin-5-yl]-4-fluorobenzamide
SMILESCC(=O)N1CCc2ccccc2C1CC(=O)N1CCCc2c(NC(=O)c3ccc(F)cc3)cccc21
InChIInChI=1S/C29H28FN3O3/c1-19(34)32-17-15-20-6-2-3-7-23(20)27(32)18-28(35)33-16-5-8-24-25(9-4-10-26(24)33)31-29(36)21-11-13-22(30)14-12-21/h2-4,6-7,9-14,27H,5,8,15-18H2,1H3,(H,31,36)
InChIKeyPJFXOYKYEHOAEH-UHFFFAOYSA-N
XLogP4.89
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.56
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[1-[2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)acetyl]-3,4-dihydro-2H-quinolin-5-yl]-4-fluorobenzamide with MolForge

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Related Compounds

N-(1-butanoyl-3,4-dihydro-2H-quinolin-5-yl)-4-fluorobenzamide
CID 52725585
N-(1-benzoyl-3,4-dihydro-2H-quinolin-5-yl)-4-fluorobenzamide
CID 55978500
N-[1-(4-ethoxybutanoyl)-3,4-dihydro-2H-quinolin-5-yl]-4-fluorobenzamide
CID 55977616
2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-[4-(trifluoromethyl)phenyl]acetamide
CID 134044469
2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]ethanone
CID 55435056
N-[1-(2,4-difluorobenzoyl)-3,4-dihydro-2H-quinolin-5-yl]-4-fluorobenzamide
CID 55978757
N-[1-[1-(2,2-dimethylpropanoyl)piperidine-4-carbonyl]-3,4-dihydro-2H-quinolin-5-yl]-4-fluorobenzamide
CID 55978631
2-[[2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)acetyl]amino]benzamide
CID 134049123
2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-ethylacetamide
CID 134049116
2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-1-(4-methylpiperidin-1-yl)ethanone
CID 134044511
4-fluoro-N-[1-[3-(2-fluoroanilino)-3-oxopropyl]-3,4-dihydro-2H-quinolin-5-yl]benzamide
CID 60548756
4-fluoro-N-[1-[1-(2-methylanilino)-1-oxopropan-2-yl]-3,4-dihydro-2H-quinolin-5-yl]benzamide
CID 60548822

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)acetyl]-3,4-dihydro-2H-quinolin-5-yl]-4-fluorobenzamide?
The IUPAC name of N-[1-[2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)acetyl]-3,4-dihydro-2H-quinolin-5-yl]-4-fluorobenzamide (CID 55979289) is N-[1-[2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)acetyl]-3,4-dihydro-2H-quinolin-5-yl]-4-fluorobenzamide.
What is the SMILES notation for N-[1-[2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)acetyl]-3,4-dihydro-2H-quinolin-5-yl]-4-fluorobenzamide?
The canonical SMILES for N-[1-[2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)acetyl]-3,4-dihydro-2H-quinolin-5-yl]-4-fluorobenzamide is CC(=O)N1CCc2ccccc2C1CC(=O)N1CCCc2c(NC(=O)c3ccc(F)cc3)cccc21.
What is the InChIKey of N-[1-[2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)acetyl]-3,4-dihydro-2H-quinolin-5-yl]-4-fluorobenzamide?
The InChIKey is PJFXOYKYEHOAEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28FN3O3/c1-19(34)32-17-15-20-6-2-3-7-23(20)27(32)18-28(35)33-16-5-8-24-25(9-4-10-26(24)33)31-29(36)21-11-13-22(30)14-12-21/h2-4,6-7,9-14,27H,5,8,15-18H2,1H3,(H,31,36).
What are the key properties of N-[1-[2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)acetyl]-3,4-dihydro-2H-quinolin-5-yl]-4-fluorobenzamide?
N-[1-[2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)acetyl]-3,4-dihydro-2H-quinolin-5-yl]-4-fluorobenzamide has a molecular weight of 485.56 g/mol, XLogP of 4.89, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)acetyl]-3,4-dihydro-2H-quinolin-5-yl]-4-fluorobenzamide is sourced from PubChem (CID 55979289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).