fluoro 4-methyl-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate

C17H16FNO2 — CID 143893499

IUPACfluoro 4-methyl-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCC1CN(C(=O)OF)C(c2ccccc2)c2ccccc21
InChIInChI=1S/C17H16FNO2/c1-12-11-19(17(20)21-18)16(13-7-3-2-4-8-13)15-10-6-5-9-14(12)15/h2-10,12,16H,11H2,1H3
InChIKeyFPYWYTNQHVVNMA-UHFFFAOYSA-N
MW285.32 g/mol
LogP4.22
Rot. Bonds1

About fluoro 4-methyl-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate

fluoro 4-methyl-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 143893499) has the molecular formula C17H16FNO2 and a molecular weight of 285.32 g/mol. Its IUPAC name is fluoro 4-methyl-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Namefluoro 4-methyl-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID143893499
Molecular FormulaC17H16FNO2
Molecular Weight285.32 g/mol
Exact Mass285.12
IUPAC Namefluoro 4-methyl-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCC1CN(C(=O)OF)C(c2ccccc2)c2ccccc21
InChIInChI=1S/C17H16FNO2/c1-12-11-19(17(20)21-18)16(13-7-3-2-4-8-13)15-10-6-5-9-14(12)15/h2-10,12,16H,11H2,1H3
InChIKeyFPYWYTNQHVVNMA-UHFFFAOYSA-N
XLogP4.22
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.32
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-(4-methyl-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxo-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide;4-oxo-4-[[3-(trifluoromethyl)phenyl]methylamino]butanoic acid
CID 160683727
methyl (1S)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 67079072
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] (1S,4R)-4-hydroxy-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 71749342
methyl 3-oxo-2-phenylazetidine-1-carboxylate
CID 15110746
tert-butyl 5-phenyl-5,7-dihydrobenzo[d][2]benzazepine-6-carboxylate
CID 54753766
1-(2-methyl-4-phenylpyrrolidin-1-yl)ethanone
CID 15365754
tert-butyl 4-methyl-2-phenylpyrrolidine-1-carboxylate
CID 170718600
N,N-dimethyl-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 121225936
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-phenyl-1,3-dihydroisoindole-2-carboxylate
CID 11695960
prop-2-enyl (1S)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 67145723
[(3S)-1-azabicyclo[2.2.2]octan-3-yl] (1S)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 11567493
[(3S)-1-azabicyclo[2.2.2]octan-3-yl] (1S)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate;[(3R)-1-azabicyclo[2.2.2]octan-3-yl] (1S)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 161156024

Frequently Asked Questions

What is the IUPAC name of fluoro 4-methyl-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of fluoro 4-methyl-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 143893499) is fluoro 4-methyl-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for fluoro 4-methyl-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for fluoro 4-methyl-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate is CC1CN(C(=O)OF)C(c2ccccc2)c2ccccc21.
What is the InChIKey of fluoro 4-methyl-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is FPYWYTNQHVVNMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FNO2/c1-12-11-19(17(20)21-18)16(13-7-3-2-4-8-13)15-10-6-5-9-14(12)15/h2-10,12,16H,11H2,1H3.
What are the key properties of fluoro 4-methyl-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate?
fluoro 4-methyl-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 285.32 g/mol, XLogP of 4.22, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for fluoro 4-methyl-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 143893499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).