2-chloro-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)but-2-ynyl]-6-fluorobenzamide

C20H18ClFN2O — CID 56766032

IUPAC2-chloro-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)but-2-ynyl]-6-fluorobenzamide
SMILESO=C(NCC#CCN1CCc2ccccc2C1)c1c(F)cccc1Cl
InChIInChI=1S/C20H18ClFN2O/c21-17-8-5-9-18(22)19(17)20(25)23-11-3-4-12-24-13-10-15-6-1-2-7-16(15)14-24/h1-2,5-9H,10-14H2,(H,23,25)
InChIKeyRSGZRQSJEPPLOD-UHFFFAOYSA-N
MW356.83 g/mol
LogP3.27
Rot. Bonds3

About 2-chloro-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)but-2-ynyl]-6-fluorobenzamide

2-chloro-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)but-2-ynyl]-6-fluorobenzamide (PubChem CID 56766032) has the molecular formula C20H18ClFN2O and a molecular weight of 356.83 g/mol. Its IUPAC name is 2-chloro-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)but-2-ynyl]-6-fluorobenzamide.

Molecular Properties

Compound Name2-chloro-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)but-2-ynyl]-6-fluorobenzamide
PubChem CID56766032
Molecular FormulaC20H18ClFN2O
Molecular Weight356.83 g/mol
Exact Mass356.11
IUPAC Name2-chloro-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)but-2-ynyl]-6-fluorobenzamide
SMILESO=C(NCC#CCN1CCc2ccccc2C1)c1c(F)cccc1Cl
InChIInChI=1S/C20H18ClFN2O/c21-17-8-5-9-18(22)19(17)20(25)23-11-3-4-12-24-13-10-15-6-1-2-7-16(15)14-24/h1-2,5-9H,10-14H2,(H,23,25)
InChIKeyRSGZRQSJEPPLOD-UHFFFAOYSA-N
XLogP3.27
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.83
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-chloro-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)but-2-ynyl]-6-fluorobenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3-Chloro-4-fluorophenyl)-[4-fluoro-4-[(3-phenylpropylamino)methyl]piperidin-1-yl]methanone
CID 132256764
2-(2-Chlorobenzoyl)-1,2,3,4-tetrahydroisoquinoline
CID 587557
2-(3-chlorophenyl)-6-fluoro-N-[[(3R,4S)-3-methylpiperidin-4-yl]methyl]benzamide
CID 46871844
(E)-3-(2-chloro-6-fluorophenyl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)prop-2-en-1-one
CID 895955
2-chloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]benzamide
CID 4882563
2-chloro-N-(cyclohexylmethyl)-4-fluorobenzamide
CID 6470536
N-(1-benzylpiperidin-4-yl)-2-(2-chloro-6-fluorophenyl)acetamide
CID 17173959
(4-Benzylpiperidin-1-yl)(2-chlorophenyl)methanone
CID 667590
(11aR)-7-chloro-1,2,3,4,11,11a-hexahydropyrazino[1,2-b]isoquinolin-6-one
CID 24826788
N-[3-(benzylmethylamino)propyl]-2-chlorobenzamide
CID 41306333
6-((3-Chlorophenyl)ethynyl)-3,4-dihydroisoquinolin-1(2h)-one
CID 53321183
4-chloro-N-(1,2,3,4-tetrahydroisoquinolin-1-ylmethyl)benzamide
CID 137541794

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)but-2-ynyl]-6-fluorobenzamide?
The IUPAC name of 2-chloro-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)but-2-ynyl]-6-fluorobenzamide (CID 56766032) is 2-chloro-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)but-2-ynyl]-6-fluorobenzamide.
What is the SMILES notation for 2-chloro-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)but-2-ynyl]-6-fluorobenzamide?
The canonical SMILES for 2-chloro-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)but-2-ynyl]-6-fluorobenzamide is O=C(NCC#CCN1CCc2ccccc2C1)c1c(F)cccc1Cl.
What is the InChIKey of 2-chloro-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)but-2-ynyl]-6-fluorobenzamide?
The InChIKey is RSGZRQSJEPPLOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClFN2O/c21-17-8-5-9-18(22)19(17)20(25)23-11-3-4-12-24-13-10-15-6-1-2-7-16(15)14-24/h1-2,5-9H,10-14H2,(H,23,25).
What are the key properties of 2-chloro-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)but-2-ynyl]-6-fluorobenzamide?
2-chloro-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)but-2-ynyl]-6-fluorobenzamide has a molecular weight of 356.83 g/mol, XLogP of 3.27, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)but-2-ynyl]-6-fluorobenzamide is sourced from PubChem (CID 56766032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).