(7-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-(2,3,4-trifluorophenyl)methanone

C18H16F3NO2 — CID 110289237

IUPAC(7-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-(2,3,4-trifluorophenyl)methanone
SMILESCOc1ccc2c(c1)C(C)N(C(=O)c1ccc(F)c(F)c1F)CC2
InChIInChI=1S/C18H16F3NO2/c1-10-14-9-12(24-2)4-3-11(14)7-8-22(10)18(23)13-5-6-15(19)17(21)16(13)20/h3-6,9-10H,7-8H2,1-2H3
InChIKeyQPUVHJSBLONPNP-UHFFFAOYSA-N
MW335.33 g/mol
LogP3.87
Rot. Bonds2

About (7-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-(2,3,4-trifluorophenyl)methanone

(7-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-(2,3,4-trifluorophenyl)methanone (PubChem CID 110289237) has the molecular formula C18H16F3NO2 and a molecular weight of 335.33 g/mol. Its IUPAC name is (7-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-(2,3,4-trifluorophenyl)methanone.

Molecular Properties

Compound Name(7-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-(2,3,4-trifluorophenyl)methanone
PubChem CID110289237
Molecular FormulaC18H16F3NO2
Molecular Weight335.33 g/mol
Exact Mass335.11
IUPAC Name(7-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-(2,3,4-trifluorophenyl)methanone
SMILESCOc1ccc2c(c1)C(C)N(C(=O)c1ccc(F)c(F)c1F)CC2
InChIInChI=1S/C18H16F3NO2/c1-10-14-9-12(24-2)4-3-11(14)7-8-22(10)18(23)13-5-6-15(19)17(21)16(13)20/h3-6,9-10H,7-8H2,1-2H3
InChIKeyQPUVHJSBLONPNP-UHFFFAOYSA-N
XLogP3.87
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.33
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

(2-fluorophenyl)-(7-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 110289197
(2-bromophenyl)-(7-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 110289200
(2,4-difluorophenyl)-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 86954607
(4-chlorophenyl)-(6-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 110314261
(4-hydroxy-6-methoxy-3,4-dihydro-2H-quinolin-1-yl)-(2,3,4-trifluorophenyl)methanone
CID 110636711
2,2,2-trifluoro-1-[4-(7-methoxy-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]ethanone
CID 110289251
4-(7-methoxy-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)-N,N-dimethylbenzenesulfonamide
CID 110289221
(2-chlorophenyl)-(6-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 110314259
[4-(2-hydroxyethylsulfanyl)phenyl]-[(1R)-7-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 125171056
2-cyclopentyl-1-(7-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 110354362
1-(7-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-phenoxyethanone
CID 110289217
(7-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-(5-phenyl-1,2-oxazol-3-yl)methanone
CID 110313518

Frequently Asked Questions

What is the IUPAC name of (7-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-(2,3,4-trifluorophenyl)methanone?
The IUPAC name of (7-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-(2,3,4-trifluorophenyl)methanone (CID 110289237) is (7-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-(2,3,4-trifluorophenyl)methanone.
What is the SMILES notation for (7-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-(2,3,4-trifluorophenyl)methanone?
The canonical SMILES for (7-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-(2,3,4-trifluorophenyl)methanone is COc1ccc2c(c1)C(C)N(C(=O)c1ccc(F)c(F)c1F)CC2.
What is the InChIKey of (7-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-(2,3,4-trifluorophenyl)methanone?
The InChIKey is QPUVHJSBLONPNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3NO2/c1-10-14-9-12(24-2)4-3-11(14)7-8-22(10)18(23)13-5-6-15(19)17(21)16(13)20/h3-6,9-10H,7-8H2,1-2H3.
What are the key properties of (7-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-(2,3,4-trifluorophenyl)methanone?
(7-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-(2,3,4-trifluorophenyl)methanone has a molecular weight of 335.33 g/mol, XLogP of 3.87, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (7-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-(2,3,4-trifluorophenyl)methanone is sourced from PubChem (CID 110289237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).