2-[[3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide

C21H21FN4O3 — CID 47021175

IUPAC2-[[3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCNC(=O)C1Cc2ccccc2CN1Cc1nc(COc2ccc(F)cc2)no1
InChIInChI=1S/C21H21FN4O3/c1-23-21(27)18-10-14-4-2-3-5-15(14)11-26(18)12-20-24-19(25-29-20)13-28-17-8-6-16(22)7-9-17/h2-9,18H,10-13H2,1H3,(H,23,27)
InChIKeyQXIDMQPLXPAODY-UHFFFAOYSA-N
MW396.42 g/mol
LogP2.46
Rot. Bonds6

About 2-[[3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide

2-[[3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 47021175) has the molecular formula C21H21FN4O3 and a molecular weight of 396.42 g/mol. Its IUPAC name is 2-[[3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name2-[[3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID47021175
Molecular FormulaC21H21FN4O3
Molecular Weight396.42 g/mol
Exact Mass396.16
IUPAC Name2-[[3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCNC(=O)C1Cc2ccccc2CN1Cc1nc(COc2ccc(F)cc2)no1
InChIInChI=1S/C21H21FN4O3/c1-23-21(27)18-10-14-4-2-3-5-15(14)11-26(18)12-20-24-19(25-29-20)13-28-17-8-6-16(22)7-9-17/h2-9,18H,10-13H2,1H3,(H,23,27)
InChIKeyQXIDMQPLXPAODY-UHFFFAOYSA-N
XLogP2.46
TPSA80.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.42
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[[3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

(3R)-N-methyl-2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 34202896
N-methyl-2-[(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 47053628
2-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 62875526
(3R)-2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 34203188
2-ethyl-N-[[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 91795680
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-[2-(4-fluorophenyl)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 55738918
1-[1-[[3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]ethanol
CID 111113774
[1-[[3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]-phenylmethanol
CID 134043042
3-[(4-fluorophenoxy)methyl]-5-[[(2S)-2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole
CID 97238225
5-(azepan-1-ylmethyl)-3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazole
CID 86916726
3-[(4-fluorophenoxy)methyl]-5-[[2-(2-methoxyphenyl)piperazin-1-yl]methyl]-1,2,4-oxadiazole;hydrochloride
CID 120753436
(3R)-2-[(5-ethoxy-1,3,4-thiadiazol-2-yl)methyl]-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 94796629

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of 2-[[3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 47021175) is 2-[[3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for 2-[[3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for 2-[[3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide is CNC(=O)C1Cc2ccccc2CN1Cc1nc(COc2ccc(F)cc2)no1.
What is the InChIKey of 2-[[3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is QXIDMQPLXPAODY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN4O3/c1-23-21(27)18-10-14-4-2-3-5-15(14)11-26(18)12-20-24-19(25-29-20)13-28-17-8-6-16(22)7-9-17/h2-9,18H,10-13H2,1H3,(H,23,27).
What are the key properties of 2-[[3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
2-[[3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 396.42 g/mol, XLogP of 2.46, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 47021175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).