2-(6,7-dimethoxy-3,4-dihydro-2H-isoquinolin-1-ylidene)-1-(2-fluorophenyl)ethanone

C19H18FNO3 — CID 4909470

IUPAC2-(6,7-dimethoxy-3,4-dihydro-2H-isoquinolin-1-ylidene)-1-(2-fluorophenyl)ethanone
SMILESCOc1cc2c(cc1OC)C(=CC(=O)c1ccccc1F)NCC2
InChIInChI=1S/C19H18FNO3/c1-23-18-9-12-7-8-21-16(14(12)10-19(18)24-2)11-17(22)13-5-3-4-6-15(13)20/h3-6,9-11,21H,7-8H2,1-2H3
InChIKeySIOXAIFBIWDBNA-UHFFFAOYSA-N
MW327.36 g/mol
LogP3.21
Rot. Bonds4

About 2-(6,7-dimethoxy-3,4-dihydro-2H-isoquinolin-1-ylidene)-1-(2-fluorophenyl)ethanone

2-(6,7-dimethoxy-3,4-dihydro-2H-isoquinolin-1-ylidene)-1-(2-fluorophenyl)ethanone (PubChem CID 4909470) has the molecular formula C19H18FNO3 and a molecular weight of 327.36 g/mol. Its IUPAC name is 2-(6,7-dimethoxy-3,4-dihydro-2H-isoquinolin-1-ylidene)-1-(2-fluorophenyl)ethanone.

Molecular Properties

Compound Name2-(6,7-dimethoxy-3,4-dihydro-2H-isoquinolin-1-ylidene)-1-(2-fluorophenyl)ethanone
PubChem CID4909470
Molecular FormulaC19H18FNO3
Molecular Weight327.36 g/mol
Exact Mass327.13
IUPAC Name2-(6,7-dimethoxy-3,4-dihydro-2H-isoquinolin-1-ylidene)-1-(2-fluorophenyl)ethanone
SMILESCOc1cc2c(cc1OC)C(=CC(=O)c1ccccc1F)NCC2
InChIInChI=1S/C19H18FNO3/c1-23-18-9-12-7-8-21-16(14(12)10-19(18)24-2)11-17(22)13-5-3-4-6-15(13)20/h3-6,9-11,21H,7-8H2,1-2H3
InChIKeySIOXAIFBIWDBNA-UHFFFAOYSA-N
XLogP3.21
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.36
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-(6,7-dimethoxy-3,4-dihydro-2H-isoquinolin-1-ylidene)-1-thiophen-2-ylethanone
CID 4903331
(2Z)-1-(2,6-dichloro-4-pyridinyl)-2-(6,7-dimethoxy-3,4-dihydro-2H-isoquinolin-1-ylidene)ethanone
CID 6532857
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(6,7-dimethoxy-3,4-dihydro-2H-isoquinolin-1-ylidene)ethanone
CID 4965723
1-(2,3-dihydro-1,4-dioxin-5-yl)-2-(6,7-dimethoxy-3,4-dihydro-2H-isoquinolin-1-ylidene)ethanone
CID 71963937
(1Z)-1-(6,7-dimethoxy-3,4-dihydro-2H-isoquinolin-1-ylidene)-3-(4-methoxyphenyl)propan-2-one
CID 6236084
1-(6,7-dimethoxy-3,4-dihydro-2H-isoquinolin-1-ylidene)-3-(4-methoxyphenyl)propan-2-one
CID 4966710
1-(6,7-dimethoxy-3,4-dihydro-2H-isoquinolin-1-ylidene)-4-(1H-indol-3-yl)butan-2-one
CID 71963940
2-[(E)-(6,7-dimethoxy-3,4-dihydro-2H-isoquinolin-1-ylidene)methyl]aniline
CID 5377790
(2Z)-2-(6,7-dimethoxy-3,4-dihydro-2H-isoquinolin-1-ylidene)-1-(4-imidazol-1-yl-3-nitrophenyl)ethanone
CID 6532700
2-(6,7-dimethoxy-3,4-dihydro-2H-isoquinolin-1-ylidene)-N-(2-methoxyethyl)ethanethioamide
CID 51412217
6,7-dimethoxy-1-[(4-methylphenyl)sulfonylmethylidene]-3,4-dihydro-2H-isoquinoline
CID 4906440
(2E)-1-(2-methoxyphenyl)-2-(3,3,7-trimethyl-2,4-dihydroisoquinolin-1-ylidene)ethanone
CID 22290691

Frequently Asked Questions

What is the IUPAC name of 2-(6,7-dimethoxy-3,4-dihydro-2H-isoquinolin-1-ylidene)-1-(2-fluorophenyl)ethanone?
The IUPAC name of 2-(6,7-dimethoxy-3,4-dihydro-2H-isoquinolin-1-ylidene)-1-(2-fluorophenyl)ethanone (CID 4909470) is 2-(6,7-dimethoxy-3,4-dihydro-2H-isoquinolin-1-ylidene)-1-(2-fluorophenyl)ethanone.
What is the SMILES notation for 2-(6,7-dimethoxy-3,4-dihydro-2H-isoquinolin-1-ylidene)-1-(2-fluorophenyl)ethanone?
The canonical SMILES for 2-(6,7-dimethoxy-3,4-dihydro-2H-isoquinolin-1-ylidene)-1-(2-fluorophenyl)ethanone is COc1cc2c(cc1OC)C(=CC(=O)c1ccccc1F)NCC2.
What is the InChIKey of 2-(6,7-dimethoxy-3,4-dihydro-2H-isoquinolin-1-ylidene)-1-(2-fluorophenyl)ethanone?
The InChIKey is SIOXAIFBIWDBNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FNO3/c1-23-18-9-12-7-8-21-16(14(12)10-19(18)24-2)11-17(22)13-5-3-4-6-15(13)20/h3-6,9-11,21H,7-8H2,1-2H3.
What are the key properties of 2-(6,7-dimethoxy-3,4-dihydro-2H-isoquinolin-1-ylidene)-1-(2-fluorophenyl)ethanone?
2-(6,7-dimethoxy-3,4-dihydro-2H-isoquinolin-1-ylidene)-1-(2-fluorophenyl)ethanone has a molecular weight of 327.36 g/mol, XLogP of 3.21, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6,7-dimethoxy-3,4-dihydro-2H-isoquinolin-1-ylidene)-1-(2-fluorophenyl)ethanone is sourced from PubChem (CID 4909470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).