3-fluoro-N-[2-(thiophene-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzamide

C21H17FN2O2S — CID 16943374

IUPAC3-fluoro-N-[2-(thiophene-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzamide
SMILESO=C(Nc1ccc2c(c1)CN(C(=O)c1cccs1)CC2)c1cccc(F)c1
InChIInChI=1S/C21H17FN2O2S/c22-17-4-1-3-15(11-17)20(25)23-18-7-6-14-8-9-24(13-16(14)12-18)21(26)19-5-2-10-27-19/h1-7,10-12H,8-9,13H2,(H,23,25)
InChIKeyIVGRFTIBDPUCCC-UHFFFAOYSA-N
MW380.44 g/mol
LogP4.34
Rot. Bonds3

About 3-fluoro-N-[2-(thiophene-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzamide

3-fluoro-N-[2-(thiophene-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzamide (PubChem CID 16943374) has the molecular formula C21H17FN2O2S and a molecular weight of 380.44 g/mol. Its IUPAC name is 3-fluoro-N-[2-(thiophene-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzamide.

Molecular Properties

Compound Name3-fluoro-N-[2-(thiophene-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzamide
PubChem CID16943374
Molecular FormulaC21H17FN2O2S
Molecular Weight380.44 g/mol
Exact Mass380.10
IUPAC Name3-fluoro-N-[2-(thiophene-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzamide
SMILESO=C(Nc1ccc2c(c1)CN(C(=O)c1cccs1)CC2)c1cccc(F)c1
InChIInChI=1S/C21H17FN2O2S/c22-17-4-1-3-15(11-17)20(25)23-18-7-6-14-8-9-24(13-16(14)12-18)21(26)19-5-2-10-27-19/h1-7,10-12H,8-9,13H2,(H,23,25)
InChIKeyIVGRFTIBDPUCCC-UHFFFAOYSA-N
XLogP4.34
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.44
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3,5-dimethoxy-N-[2-(thiophene-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzamide
CID 16943329
2,4-difluoro-N-[2-(thiophene-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzenesulfonamide
CID 16944116
4-fluoro-3-methyl-N-[2-(thiophene-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzenesulfonamide
CID 16944128
3-fluoro-N-(2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide
CID 16931007
N-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-fluorobenzamide
CID 16942833
2,5-dichloro-N-[2-(thiophene-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzenesulfonamide
CID 16944088
N-[1-(thiophene-2-carbonyl)-3,4-dihydro-2H-quinolin-7-yl]benzamide
CID 7517408
N-[4-(6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)phenyl]thiophene-2-carboxamide
CID 42470301
4-fluoro-N-[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzamide
CID 16943102
N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-(2,2,2-trifluoroacetyl)benzamide
CID 22597792
N-(2-benzoyl-3,4-dihydro-1H-isoquinolin-7-yl)thiophene-2-sulfonamide
CID 16944267
3-fluoro-4-methoxy-N-[1-(thiophene-2-carbonyl)-2,3-dihydroindol-6-yl]benzamide
CID 71806584

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[2-(thiophene-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzamide?
The IUPAC name of 3-fluoro-N-[2-(thiophene-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzamide (CID 16943374) is 3-fluoro-N-[2-(thiophene-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzamide.
What is the SMILES notation for 3-fluoro-N-[2-(thiophene-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzamide?
The canonical SMILES for 3-fluoro-N-[2-(thiophene-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzamide is O=C(Nc1ccc2c(c1)CN(C(=O)c1cccs1)CC2)c1cccc(F)c1.
What is the InChIKey of 3-fluoro-N-[2-(thiophene-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzamide?
The InChIKey is IVGRFTIBDPUCCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN2O2S/c22-17-4-1-3-15(11-17)20(25)23-18-7-6-14-8-9-24(13-16(14)12-18)21(26)19-5-2-10-27-19/h1-7,10-12H,8-9,13H2,(H,23,25).
What are the key properties of 3-fluoro-N-[2-(thiophene-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzamide?
3-fluoro-N-[2-(thiophene-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzamide has a molecular weight of 380.44 g/mol, XLogP of 4.34, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[2-(thiophene-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzamide is sourced from PubChem (CID 16943374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).