2-(7-fluoro-3,3-dimethyl-4H-isoquinolin-1-yl)-1-(2-methylphenyl)ethanone

C20H20FNO — CID 91322648

IUPAC2-(7-fluoro-3,3-dimethyl-4H-isoquinolin-1-yl)-1-(2-methylphenyl)ethanone
SMILESCc1ccccc1C(=O)CC1=NC(C)(C)Cc2ccc(F)cc21
InChIInChI=1S/C20H20FNO/c1-13-6-4-5-7-16(13)19(23)11-18-17-10-15(21)9-8-14(17)12-20(2,3)22-18/h4-10H,11-12H2,1-3H3
InChIKeyRJWVBURBCOFADJ-UHFFFAOYSA-N
MW309.38 g/mol
LogP4.53
Rot. Bonds3

About 2-(7-fluoro-3,3-dimethyl-4H-isoquinolin-1-yl)-1-(2-methylphenyl)ethanone

2-(7-fluoro-3,3-dimethyl-4H-isoquinolin-1-yl)-1-(2-methylphenyl)ethanone (PubChem CID 91322648) has the molecular formula C20H20FNO and a molecular weight of 309.38 g/mol. Its IUPAC name is 2-(7-fluoro-3,3-dimethyl-4H-isoquinolin-1-yl)-1-(2-methylphenyl)ethanone.

Molecular Properties

Compound Name2-(7-fluoro-3,3-dimethyl-4H-isoquinolin-1-yl)-1-(2-methylphenyl)ethanone
PubChem CID91322648
Molecular FormulaC20H20FNO
Molecular Weight309.38 g/mol
Exact Mass309.15
IUPAC Name2-(7-fluoro-3,3-dimethyl-4H-isoquinolin-1-yl)-1-(2-methylphenyl)ethanone
SMILESCc1ccccc1C(=O)CC1=NC(C)(C)Cc2ccc(F)cc21
InChIInChI=1S/C20H20FNO/c1-13-6-4-5-7-16(13)19(23)11-18-17-10-15(21)9-8-14(17)12-20(2,3)22-18/h4-10H,11-12H2,1-3H3
InChIKeyRJWVBURBCOFADJ-UHFFFAOYSA-N
XLogP4.53
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.38
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(3,3-Dimethyl-3,4-dihydroisoquinolin-1-yl)(phenyl)methanone
CID 720205
1-(3,3-dimethyl-4H-isoquinolin-1-yl)propan-2-one
CID 2865089
2,3-Dihydro-1-aza-benzo[de]anthracen-7-one
CID 636991
N-[(2-methylphenyl)(phenyl)methylene]benzamide
CID 4197856
16-Azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),9,11,13(17)-pentaen-8-one
CID 5242334
2-(1-Oxo-4-propan-2-yliminonaphthalen-2-yl)-4-propan-2-yliminonaphthalen-1-one
CID 44465701
2-(1-Oxo-4-pentan-3-yliminonaphthalen-2-yl)-4-pentan-3-yliminonaphthalen-1-one
CID 46180669
2-[(4-Fluorobenzylidene)(oxido)amino]-2-methyl-1-phenyl-1-propanone
CID 2218357
2-[(2-Fluorobenzylidene)(oxido)amino]-2-methyl-1-phenyl-1-propanone
CID 2218359
2',5',5'-Trimethyl-4',5'-dihydro-4h-spiro[naphthalene-1,3'-pyrrol]-4-one
CID 3964479
N-[(2R)-2-fluoro-3,4-dihydro-2H-naphthalen-1-ylidene]benzamide
CID 134946117
N-[(2S)-2-fluoro-2-phenylcyclohexylidene]benzamide
CID 134946119

Frequently Asked Questions

What is the IUPAC name of 2-(7-fluoro-3,3-dimethyl-4H-isoquinolin-1-yl)-1-(2-methylphenyl)ethanone?
The IUPAC name of 2-(7-fluoro-3,3-dimethyl-4H-isoquinolin-1-yl)-1-(2-methylphenyl)ethanone (CID 91322648) is 2-(7-fluoro-3,3-dimethyl-4H-isoquinolin-1-yl)-1-(2-methylphenyl)ethanone.
What is the SMILES notation for 2-(7-fluoro-3,3-dimethyl-4H-isoquinolin-1-yl)-1-(2-methylphenyl)ethanone?
The canonical SMILES for 2-(7-fluoro-3,3-dimethyl-4H-isoquinolin-1-yl)-1-(2-methylphenyl)ethanone is Cc1ccccc1C(=O)CC1=NC(C)(C)Cc2ccc(F)cc21.
What is the InChIKey of 2-(7-fluoro-3,3-dimethyl-4H-isoquinolin-1-yl)-1-(2-methylphenyl)ethanone?
The InChIKey is RJWVBURBCOFADJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FNO/c1-13-6-4-5-7-16(13)19(23)11-18-17-10-15(21)9-8-14(17)12-20(2,3)22-18/h4-10H,11-12H2,1-3H3.
What are the key properties of 2-(7-fluoro-3,3-dimethyl-4H-isoquinolin-1-yl)-1-(2-methylphenyl)ethanone?
2-(7-fluoro-3,3-dimethyl-4H-isoquinolin-1-yl)-1-(2-methylphenyl)ethanone has a molecular weight of 309.38 g/mol, XLogP of 4.53, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-fluoro-3,3-dimethyl-4H-isoquinolin-1-yl)-1-(2-methylphenyl)ethanone is sourced from PubChem (CID 91322648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).