2-(3,3-dimethyl-4H-isoquinolin-1-yl)-1-(4-fluoronaphthalen-1-yl)ethanone

C23H20FNO — CID 91148029

IUPAC2-(3,3-dimethyl-4H-isoquinolin-1-yl)-1-(4-fluoronaphthalen-1-yl)ethanone
SMILESCC1(C)Cc2ccccc2C(CC(=O)c2ccc(F)c3ccccc23)=N1
InChIInChI=1S/C23H20FNO/c1-23(2)14-15-7-3-4-8-16(15)21(25-23)13-22(26)19-11-12-20(24)18-10-6-5-9-17(18)19/h3-12H,13-14H2,1-2H3
InChIKeyAVMSBBCNYLLSPX-UHFFFAOYSA-N
MW345.42 g/mol
LogP5.38
Rot. Bonds3

About 2-(3,3-dimethyl-4H-isoquinolin-1-yl)-1-(4-fluoronaphthalen-1-yl)ethanone

2-(3,3-dimethyl-4H-isoquinolin-1-yl)-1-(4-fluoronaphthalen-1-yl)ethanone (PubChem CID 91148029) has the molecular formula C23H20FNO and a molecular weight of 345.42 g/mol. Its IUPAC name is 2-(3,3-dimethyl-4H-isoquinolin-1-yl)-1-(4-fluoronaphthalen-1-yl)ethanone.

Molecular Properties

Compound Name2-(3,3-dimethyl-4H-isoquinolin-1-yl)-1-(4-fluoronaphthalen-1-yl)ethanone
PubChem CID91148029
Molecular FormulaC23H20FNO
Molecular Weight345.42 g/mol
Exact Mass345.15
IUPAC Name2-(3,3-dimethyl-4H-isoquinolin-1-yl)-1-(4-fluoronaphthalen-1-yl)ethanone
SMILESCC1(C)Cc2ccccc2C(CC(=O)c2ccc(F)c3ccccc23)=N1
InChIInChI=1S/C23H20FNO/c1-23(2)14-15-7-3-4-8-16(15)21(25-23)13-22(26)19-11-12-20(24)18-10-6-5-9-17(18)19/h3-12H,13-14H2,1-2H3
InChIKeyAVMSBBCNYLLSPX-UHFFFAOYSA-N
XLogP5.38
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.42
LogP ≤ 55.38
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
2,3-Dihydro-1-aza-benzo[de]anthracen-7-one
CID 636991
16-Azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),9,11,13(17)-pentaen-8-one
CID 5242334
N-[(2S)-2-benzyl-2-fluoro-3,4-dihydronaphthalen-1-ylidene]benzamide
CID 134946116
[2-(3-Fluorophenyl)-4-methyl-1-azaspiro[4.5]deca-1,3-dien-3-yl]-phenylmethanone
CID 138964805
[4-(4-Fluorobenzoyl)-2-phenyl-1-azaspiro[4.5]deca-1,3-dien-3-yl]-phenylmethanone
CID 146162490
3-(4-Methylphenyl)-1,1-diphenylisoquinolin-4(1H)-one
CID 13525903
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-(6-fluoro-3,3-dimethyl-4H-isoquinolin-1-yl)-1-phenylpropan-1-one
CID 22290558
1-[3-[2-[2-(4-fluorophenyl)-5-methyl-4-(2,4,6-trifluorophenyl)-3a,9b-dihydro-1H-benzo[e]indol-6-yl]ethyl]phenyl]ethanone
CID 58025934

Frequently Asked Questions

What is the IUPAC name of 2-(3,3-dimethyl-4H-isoquinolin-1-yl)-1-(4-fluoronaphthalen-1-yl)ethanone?
The IUPAC name of 2-(3,3-dimethyl-4H-isoquinolin-1-yl)-1-(4-fluoronaphthalen-1-yl)ethanone (CID 91148029) is 2-(3,3-dimethyl-4H-isoquinolin-1-yl)-1-(4-fluoronaphthalen-1-yl)ethanone.
What is the SMILES notation for 2-(3,3-dimethyl-4H-isoquinolin-1-yl)-1-(4-fluoronaphthalen-1-yl)ethanone?
The canonical SMILES for 2-(3,3-dimethyl-4H-isoquinolin-1-yl)-1-(4-fluoronaphthalen-1-yl)ethanone is CC1(C)Cc2ccccc2C(CC(=O)c2ccc(F)c3ccccc23)=N1.
What is the InChIKey of 2-(3,3-dimethyl-4H-isoquinolin-1-yl)-1-(4-fluoronaphthalen-1-yl)ethanone?
The InChIKey is AVMSBBCNYLLSPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FNO/c1-23(2)14-15-7-3-4-8-16(15)21(25-23)13-22(26)19-11-12-20(24)18-10-6-5-9-17(18)19/h3-12H,13-14H2,1-2H3.
What are the key properties of 2-(3,3-dimethyl-4H-isoquinolin-1-yl)-1-(4-fluoronaphthalen-1-yl)ethanone?
2-(3,3-dimethyl-4H-isoquinolin-1-yl)-1-(4-fluoronaphthalen-1-yl)ethanone has a molecular weight of 345.42 g/mol, XLogP of 5.38, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-dimethyl-4H-isoquinolin-1-yl)-1-(4-fluoronaphthalen-1-yl)ethanone is sourced from PubChem (CID 91148029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).