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

C19H19NO — CID 15892979

IUPAC2-(3,3-dimethyl-4H-isoquinolin-1-yl)-1-phenylethanone
SMILESCC1(C)Cc2ccccc2C(CC(=O)c2ccccc2)=N1
InChIInChI=1S/C19H19NO/c1-19(2)13-15-10-6-7-11-16(15)17(20-19)12-18(21)14-8-4-3-5-9-14/h3-11H,12-13H2,1-2H3
InChIKeyLSMLXKVOHTVGLR-UHFFFAOYSA-N
MW277.37 g/mol
LogP4.08
Rot. Bonds3

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

2-(3,3-dimethyl-4H-isoquinolin-1-yl)-1-phenylethanone (PubChem CID 15892979) has the molecular formula C19H19NO and a molecular weight of 277.37 g/mol. Its IUPAC name is 2-(3,3-dimethyl-4H-isoquinolin-1-yl)-1-phenylethanone.

Molecular Properties

Compound Name2-(3,3-dimethyl-4H-isoquinolin-1-yl)-1-phenylethanone
PubChem CID15892979
Molecular FormulaC19H19NO
Molecular Weight277.37 g/mol
Exact Mass277.15
IUPAC Name2-(3,3-dimethyl-4H-isoquinolin-1-yl)-1-phenylethanone
SMILESCC1(C)Cc2ccccc2C(CC(=O)c2ccccc2)=N1
InChIInChI=1S/C19H19NO/c1-19(2)13-15-10-6-7-11-16(15)17(20-19)12-18(21)14-8-4-3-5-9-14/h3-11H,12-13H2,1-2H3
InChIKeyLSMLXKVOHTVGLR-UHFFFAOYSA-N
XLogP4.08
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.37
LogP ≤ 54.08
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
2-(3,3-Dimethyl-3,4-dihydro-1-isoquinolinyl)-3-phenylpropanamide
CID 3078422
1-Acetyl-3H-naphtho[1,2,3-de]quinoline-2,7-dione
CID 135423664
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
(E)-4-(isopropylimino)-2-methylnaphthalen-1(4H)-one
CID 45487181
2-(1-Oxo-4-pentan-3-yliminonaphthalen-2-yl)-4-pentan-3-yliminonaphthalen-1-one
CID 46180669
4(3H)-Isoquinolinone, 3,3-dimethyl-, 2-oxide
CID 3075490
(4E)-4-(phenylimino)naphthalen-1(4H)-one
CID 344314

Frequently Asked Questions

What is the IUPAC name of 2-(3,3-dimethyl-4H-isoquinolin-1-yl)-1-phenylethanone?
The IUPAC name of 2-(3,3-dimethyl-4H-isoquinolin-1-yl)-1-phenylethanone (CID 15892979) is 2-(3,3-dimethyl-4H-isoquinolin-1-yl)-1-phenylethanone.
What is the SMILES notation for 2-(3,3-dimethyl-4H-isoquinolin-1-yl)-1-phenylethanone?
The canonical SMILES for 2-(3,3-dimethyl-4H-isoquinolin-1-yl)-1-phenylethanone is CC1(C)Cc2ccccc2C(CC(=O)c2ccccc2)=N1.
What is the InChIKey of 2-(3,3-dimethyl-4H-isoquinolin-1-yl)-1-phenylethanone?
The InChIKey is LSMLXKVOHTVGLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO/c1-19(2)13-15-10-6-7-11-16(15)17(20-19)12-18(21)14-8-4-3-5-9-14/h3-11H,12-13H2,1-2H3.
What are the key properties of 2-(3,3-dimethyl-4H-isoquinolin-1-yl)-1-phenylethanone?
2-(3,3-dimethyl-4H-isoquinolin-1-yl)-1-phenylethanone has a molecular weight of 277.37 g/mol, XLogP of 4.08, 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-phenylethanone is sourced from PubChem (CID 15892979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).