N-[(5-cyano-2-fluorophenyl)methyl]-5-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide

C19H18FN3O2 — CID 75502037

IUPACN-[(5-cyano-2-fluorophenyl)methyl]-5-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCOc1cccc2c1CCN(C(=O)NCc1cc(C#N)ccc1F)C2
InChIInChI=1S/C19H18FN3O2/c1-25-18-4-2-3-14-12-23(8-7-16(14)18)19(24)22-11-15-9-13(10-21)5-6-17(15)20/h2-6,9H,7-8,11-12H2,1H3,(H,22,24)
InChIKeyGTTIFOZBRKBVSK-UHFFFAOYSA-N
MW339.37 g/mol
LogP2.97
Rot. Bonds3

About N-[(5-cyano-2-fluorophenyl)methyl]-5-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide

N-[(5-cyano-2-fluorophenyl)methyl]-5-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide (PubChem CID 75502037) has the molecular formula C19H18FN3O2 and a molecular weight of 339.37 g/mol. Its IUPAC name is N-[(5-cyano-2-fluorophenyl)methyl]-5-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide.

Molecular Properties

Compound NameN-[(5-cyano-2-fluorophenyl)methyl]-5-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide
PubChem CID75502037
Molecular FormulaC19H18FN3O2
Molecular Weight339.37 g/mol
Exact Mass339.14
IUPAC NameN-[(5-cyano-2-fluorophenyl)methyl]-5-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCOc1cccc2c1CCN(C(=O)NCc1cc(C#N)ccc1F)C2
InChIInChI=1S/C19H18FN3O2/c1-25-18-4-2-3-14-12-23(8-7-16(14)18)19(24)22-11-15-9-13(10-21)5-6-17(15)20/h2-6,9H,7-8,11-12H2,1H3,(H,22,24)
InChIKeyGTTIFOZBRKBVSK-UHFFFAOYSA-N
XLogP2.97
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.37
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-N-[(5-cyano-2-fluorophenyl)methyl]-3-(hydroxymethyl)piperidine-1-carboxamide
CID 95968709
(1S,6S)-N-[(5-cyano-2-fluorophenyl)methyl]-9-propan-2-yl-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide
CID 124742932
5-methoxy-N-[2-(3-methyl-4-pyridinyl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 75519799
N-[(2R,6R)-2,6-dimethyloxan-4-yl]-5-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 97349930
N-[(5-cyano-2-fluorophenyl)methyl]-3-hydroxy-3-(trifluoromethyl)pyrrolidine-1-carboxamide
CID 155949818
8-[(4-cyano-2-fluorophenyl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
CID 175482137
(3S)-N-[(5-cyano-2-fluorophenyl)methyl]-3-pyridin-3-yloxypyrrolidine-1-carboxamide
CID 97078495
2-[3-[5-fluoro-2-[(4-fluorophenyl)methylcarbamoyl]-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid
CID 71611695
N-[(5-cyano-2-fluorophenyl)methyl]-5-methyl-1,4-thiazepane-4-carboxamide
CID 91652600
1-[(5-cyano-2-fluorophenyl)methyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111498691
N-(cyanomethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 108864780
6,7-dimethoxy-N-[(4-methylsulfanylphenyl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 60580851

Frequently Asked Questions

What is the IUPAC name of N-[(5-cyano-2-fluorophenyl)methyl]-5-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The IUPAC name of N-[(5-cyano-2-fluorophenyl)methyl]-5-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide (CID 75502037) is N-[(5-cyano-2-fluorophenyl)methyl]-5-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide.
What is the SMILES notation for N-[(5-cyano-2-fluorophenyl)methyl]-5-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The canonical SMILES for N-[(5-cyano-2-fluorophenyl)methyl]-5-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide is COc1cccc2c1CCN(C(=O)NCc1cc(C#N)ccc1F)C2.
What is the InChIKey of N-[(5-cyano-2-fluorophenyl)methyl]-5-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The InChIKey is GTTIFOZBRKBVSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FN3O2/c1-25-18-4-2-3-14-12-23(8-7-16(14)18)19(24)22-11-15-9-13(10-21)5-6-17(15)20/h2-6,9H,7-8,11-12H2,1H3,(H,22,24).
What are the key properties of N-[(5-cyano-2-fluorophenyl)methyl]-5-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide?
N-[(5-cyano-2-fluorophenyl)methyl]-5-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide has a molecular weight of 339.37 g/mol, XLogP of 2.97, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-cyano-2-fluorophenyl)methyl]-5-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide is sourced from PubChem (CID 75502037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).