2-(6-fluoro-3,3-dimethyl-4H-isoquinolin-1-yl)-1-phenylethanone

C19H18FNO — CID 91272219

IUPAC2-(6-fluoro-3,3-dimethyl-4H-isoquinolin-1-yl)-1-phenylethanone
SMILESCC1(C)Cc2cc(F)ccc2C(CC(=O)c2ccccc2)=N1
InChIInChI=1S/C19H18FNO/c1-19(2)12-14-10-15(20)8-9-16(14)17(21-19)11-18(22)13-6-4-3-5-7-13/h3-10H,11-12H2,1-2H3
InChIKeyYFWBVHPDMVUPII-UHFFFAOYSA-N
MW295.36 g/mol
LogP4.22
Rot. Bonds3

About 2-(6-fluoro-3,3-dimethyl-4H-isoquinolin-1-yl)-1-phenylethanone

2-(6-fluoro-3,3-dimethyl-4H-isoquinolin-1-yl)-1-phenylethanone (PubChem CID 91272219) has the molecular formula C19H18FNO and a molecular weight of 295.36 g/mol. Its IUPAC name is 2-(6-fluoro-3,3-dimethyl-4H-isoquinolin-1-yl)-1-phenylethanone.

Molecular Properties

Compound Name2-(6-fluoro-3,3-dimethyl-4H-isoquinolin-1-yl)-1-phenylethanone
PubChem CID91272219
Molecular FormulaC19H18FNO
Molecular Weight295.36 g/mol
Exact Mass295.14
IUPAC Name2-(6-fluoro-3,3-dimethyl-4H-isoquinolin-1-yl)-1-phenylethanone
SMILESCC1(C)Cc2cc(F)ccc2C(CC(=O)c2ccccc2)=N1
InChIInChI=1S/C19H18FNO/c1-19(2)12-14-10-15(20)8-9-16(14)17(21-19)11-18(22)13-6-4-3-5-7-13/h3-10H,11-12H2,1-2H3
InChIKeyYFWBVHPDMVUPII-UHFFFAOYSA-N
XLogP4.22
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 54.22
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-(6-fluoro-3,3-dimethyl-4H-isoquinolin-1-yl)-1-phenylethanone?
The IUPAC name of 2-(6-fluoro-3,3-dimethyl-4H-isoquinolin-1-yl)-1-phenylethanone (CID 91272219) is 2-(6-fluoro-3,3-dimethyl-4H-isoquinolin-1-yl)-1-phenylethanone.
What is the SMILES notation for 2-(6-fluoro-3,3-dimethyl-4H-isoquinolin-1-yl)-1-phenylethanone?
The canonical SMILES for 2-(6-fluoro-3,3-dimethyl-4H-isoquinolin-1-yl)-1-phenylethanone is CC1(C)Cc2cc(F)ccc2C(CC(=O)c2ccccc2)=N1.
What is the InChIKey of 2-(6-fluoro-3,3-dimethyl-4H-isoquinolin-1-yl)-1-phenylethanone?
The InChIKey is YFWBVHPDMVUPII-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FNO/c1-19(2)12-14-10-15(20)8-9-16(14)17(21-19)11-18(22)13-6-4-3-5-7-13/h3-10H,11-12H2,1-2H3.
What are the key properties of 2-(6-fluoro-3,3-dimethyl-4H-isoquinolin-1-yl)-1-phenylethanone?
2-(6-fluoro-3,3-dimethyl-4H-isoquinolin-1-yl)-1-phenylethanone has a molecular weight of 295.36 g/mol, XLogP of 4.22, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-fluoro-3,3-dimethyl-4H-isoquinolin-1-yl)-1-phenylethanone is sourced from PubChem (CID 91272219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).