2-[2-(7-fluoro-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]benzamide

C20H19FN2O2 — CID 91011094

IUPAC2-[2-(7-fluoro-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]benzamide
SMILESCC1(C)Cc2ccc(F)cc2C(CC(=O)c2ccccc2C(N)=O)=N1
InChIInChI=1S/C20H19FN2O2/c1-20(2)11-12-7-8-13(21)9-16(12)17(23-20)10-18(24)14-5-3-4-6-15(14)19(22)25/h3-9H,10-11H2,1-2H3,(H2,22,25)
InChIKeyNODGTLQQANPUPN-UHFFFAOYSA-N
MW338.38 g/mol
LogP3.32
Rot. Bonds4

About 2-[2-(7-fluoro-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]benzamide

2-[2-(7-fluoro-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]benzamide (PubChem CID 91011094) has the molecular formula C20H19FN2O2 and a molecular weight of 338.38 g/mol. Its IUPAC name is 2-[2-(7-fluoro-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]benzamide.

Molecular Properties

Compound Name2-[2-(7-fluoro-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]benzamide
PubChem CID91011094
Molecular FormulaC20H19FN2O2
Molecular Weight338.38 g/mol
Exact Mass338.14
IUPAC Name2-[2-(7-fluoro-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]benzamide
SMILESCC1(C)Cc2ccc(F)cc2C(CC(=O)c2ccccc2C(N)=O)=N1
InChIInChI=1S/C20H19FN2O2/c1-20(2)11-12-7-8-13(21)9-16(12)17(23-20)10-18(24)14-5-3-4-6-15(14)19(22)25/h3-9H,10-11H2,1-2H3,(H2,22,25)
InChIKeyNODGTLQQANPUPN-UHFFFAOYSA-N
XLogP3.32
TPSA72.52 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.38
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3,3-Dimethyl-3,4-dihydroisoquinolin-1-yl)(phenyl)methanone
CID 720205
N-[(2-methylphenyl)(phenyl)methylene]benzamide
CID 4197856
4-[(2-fluorophenyl)methyl]-2H-phthalazin-1-one
CID 70806890
N-[(2R)-2-fluoro-3,4-dihydro-2H-naphthalen-1-ylidene]benzamide
CID 134946117
N-[(2S)-2-fluoro-2-phenylcyclohexylidene]benzamide
CID 134946119
1,1,3-Triphenylisoquinolin-4-one
CID 13525904
1-Methyl-1,3-diphenylisoquinolin-4-one
CID 14570445
3-Methyl-1,1-diphenylisoquinolin-4-one
CID 14570452
2-Benzimidoyl-benzamide
CID 87474928
1-Oxo-1-phenyl-2-(-phenylisopropylimino)propane
CID 91699589
4-(4-Fluorobenzyl)-1-hydroxy-phthalazine
CID 14256852
2-(6-fluoro-3,3-dimethyl-4H-isoquinolin-1-yl)-1-phenylpropan-1-one
CID 22290558

Frequently Asked Questions

What is the IUPAC name of 2-[2-(7-fluoro-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]benzamide?
The IUPAC name of 2-[2-(7-fluoro-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]benzamide (CID 91011094) is 2-[2-(7-fluoro-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]benzamide.
What is the SMILES notation for 2-[2-(7-fluoro-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]benzamide?
The canonical SMILES for 2-[2-(7-fluoro-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]benzamide is CC1(C)Cc2ccc(F)cc2C(CC(=O)c2ccccc2C(N)=O)=N1.
What is the InChIKey of 2-[2-(7-fluoro-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]benzamide?
The InChIKey is NODGTLQQANPUPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN2O2/c1-20(2)11-12-7-8-13(21)9-16(12)17(23-20)10-18(24)14-5-3-4-6-15(14)19(22)25/h3-9H,10-11H2,1-2H3,(H2,22,25).
What are the key properties of 2-[2-(7-fluoro-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]benzamide?
2-[2-(7-fluoro-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]benzamide has a molecular weight of 338.38 g/mol, XLogP of 3.32, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(7-fluoro-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]benzamide is sourced from PubChem (CID 91011094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).