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

C20H21FN2O2 — CID 16943102

IUPAC4-fluoro-N-[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzamide
SMILESCC(C)C(=O)N1CCc2ccc(NC(=O)c3ccc(F)cc3)cc2C1
InChIInChI=1S/C20H21FN2O2/c1-13(2)20(25)23-10-9-14-5-8-18(11-16(14)12-23)22-19(24)15-3-6-17(21)7-4-15/h3-8,11,13H,9-10,12H2,1-2H3,(H,22,24)
InChIKeyNBVMMIVYLRXVIA-UHFFFAOYSA-N
MW340.40 g/mol
LogP3.62
Rot. Bonds3

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

4-fluoro-N-[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzamide (PubChem CID 16943102) has the molecular formula C20H21FN2O2 and a molecular weight of 340.40 g/mol. Its IUPAC name is 4-fluoro-N-[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzamide.

Molecular Properties

Compound Name4-fluoro-N-[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzamide
PubChem CID16943102
Molecular FormulaC20H21FN2O2
Molecular Weight340.40 g/mol
Exact Mass340.16
IUPAC Name4-fluoro-N-[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzamide
SMILESCC(C)C(=O)N1CCc2ccc(NC(=O)c3ccc(F)cc3)cc2C1
InChIInChI=1S/C20H21FN2O2/c1-13(2)20(25)23-10-9-14-5-8-18(11-16(14)12-23)22-19(24)15-3-6-17(21)7-4-15/h3-8,11,13H,9-10,12H2,1-2H3,(H,22,24)
InChIKeyNBVMMIVYLRXVIA-UHFFFAOYSA-N
XLogP3.62
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.40
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-fluorobenzamide
CID 16942833
N-[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-4-nitrobenzamide
CID 16943068
3,4-dimethoxy-N-[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzamide
CID 16943152
1-(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropan-1-one
CID 165136223
3-methyl-N-[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-4-nitrobenzamide
CID 16943094
2-chloro-6-fluoro-N-[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzamide
CID 16943105
4-fluoro-N-[3-[5-(2-methylpropanoyl)-6,7-dihydro-4H-furo[3,2-c]pyridin-2-yl]phenyl]benzamide
CID 42784002
N-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-(trifluoromethyl)benzamide
CID 16942827
N-[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]adamantane-1-carboxamide
CID 16943083
N-[2-(cyclopropanecarbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-4-propan-2-yloxybenzamide
CID 16943470
N-[2-(2-hydroxyacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]-4-(trifluoromethyl)benzamide
CID 72860665
N-[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-2-naphthalen-1-ylacetamide
CID 16943149

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzamide?
The IUPAC name of 4-fluoro-N-[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzamide (CID 16943102) is 4-fluoro-N-[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzamide.
What is the SMILES notation for 4-fluoro-N-[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzamide?
The canonical SMILES for 4-fluoro-N-[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzamide is CC(C)C(=O)N1CCc2ccc(NC(=O)c3ccc(F)cc3)cc2C1.
What is the InChIKey of 4-fluoro-N-[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzamide?
The InChIKey is NBVMMIVYLRXVIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN2O2/c1-13(2)20(25)23-10-9-14-5-8-18(11-16(14)12-23)22-19(24)15-3-6-17(21)7-4-15/h3-8,11,13H,9-10,12H2,1-2H3,(H,22,24).
What are the key properties of 4-fluoro-N-[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzamide?
4-fluoro-N-[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzamide has a molecular weight of 340.40 g/mol, XLogP of 3.62, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzamide is sourced from PubChem (CID 16943102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).