3-[[[[1-amino-7-(3-fluorophenyl)isoquinolin-4-yl]-hydroxymethyl]amino]methyl]-1,2,4-oxadiazole-5-carboxamide

C20H17FN6O3 — CID 163806299

IUPAC3-[[[[1-amino-7-(3-fluorophenyl)isoquinolin-4-yl]-hydroxymethyl]amino]methyl]-1,2,4-oxadiazole-5-carboxamide
SMILESNC(=O)c1nc(CNC(O)c2cnc(N)c3cc(-c4cccc(F)c4)ccc23)no1
InChIInChI=1S/C20H17FN6O3/c21-12-3-1-2-10(6-12)11-4-5-13-14(7-11)17(22)24-8-15(13)19(29)25-9-16-26-20(18(23)28)30-27-16/h1-8,19,25,29H,9H2,(H2,22,24)(H2,23,28)
InChIKeyNJIDZESSQSYECQ-UHFFFAOYSA-N
MW408.39 g/mol
LogP1.89
Rot. Bonds6

About 3-[[[[1-amino-7-(3-fluorophenyl)isoquinolin-4-yl]-hydroxymethyl]amino]methyl]-1,2,4-oxadiazole-5-carboxamide

3-[[[[1-amino-7-(3-fluorophenyl)isoquinolin-4-yl]-hydroxymethyl]amino]methyl]-1,2,4-oxadiazole-5-carboxamide (PubChem CID 163806299) has the molecular formula C20H17FN6O3 and a molecular weight of 408.39 g/mol. Its IUPAC name is 3-[[[[1-amino-7-(3-fluorophenyl)isoquinolin-4-yl]-hydroxymethyl]amino]methyl]-1,2,4-oxadiazole-5-carboxamide.

Molecular Properties

Compound Name3-[[[[1-amino-7-(3-fluorophenyl)isoquinolin-4-yl]-hydroxymethyl]amino]methyl]-1,2,4-oxadiazole-5-carboxamide
PubChem CID163806299
Molecular FormulaC20H17FN6O3
Molecular Weight408.39 g/mol
Exact Mass408.13
IUPAC Name3-[[[[1-amino-7-(3-fluorophenyl)isoquinolin-4-yl]-hydroxymethyl]amino]methyl]-1,2,4-oxadiazole-5-carboxamide
SMILESNC(=O)c1nc(CNC(O)c2cnc(N)c3cc(-c4cccc(F)c4)ccc23)no1
InChIInChI=1S/C20H17FN6O3/c21-12-3-1-2-10(6-12)11-4-5-13-14(7-11)17(22)24-8-15(13)19(29)25-9-16-26-20(18(23)28)30-27-16/h1-8,19,25,29H,9H2,(H2,22,24)(H2,23,28)
InChIKeyNJIDZESSQSYECQ-UHFFFAOYSA-N
XLogP1.89
TPSA153.18 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.39
LogP ≤ 51.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-[[1-amino-7-(3-fluorophenyl)isoquinolin-4-yl]methyl]cyclopropanecarboxamide
CID 71678115
7-(3-fluorophenyl)-4-(4-fluorophenyl)isoquinolin-1-amine
CID 44527392
7-(3-fluorophenyl)-4-(1,3-oxazol-2-yl)isoquinolin-1-amine
CID 71679952
1-amino-7-(3-methylphenyl)isoquinoline-4-carboxamide
CID 123305213
1-[4-[1-amino-7-(3-fluorophenyl)isoquinoline-4-carbonyl]piperazin-1-yl]ethanone
CID 71678279
1-amino-N-[1-(cyclopropylcarbamoylamino)-3-hydroxypropan-2-yl]-7-(3-fluorophenyl)isoquinoline-4-carboxamide
CID 71679126
1-amino-7-(3-fluorophenyl)-N-[2-(2-oxoimidazolidin-1-yl)ethyl]isoquinoline-4-carboxamide
CID 71678794
5-(3-fluorophenyl)pyridine-3-carboxamide
CID 71303502
(2S)-2-[[4-(3-fluorophenyl)phenyl]methylamino]propanamide
CID 121266382
5-(3-fluorophenyl)-3-hydroxypyridine-2-carboxamide
CID 71087940
3-(3-fluorophenyl)-1,2,4-oxadiazole-5-carboxylic acid
CID 69195463
3-[[[(2S)-4-methoxy-4-methylpentan-2-yl]amino]methyl]-1,2,4-oxadiazole-5-carboxamide
CID 125446533

Frequently Asked Questions

What is the IUPAC name of 3-[[[[1-amino-7-(3-fluorophenyl)isoquinolin-4-yl]-hydroxymethyl]amino]methyl]-1,2,4-oxadiazole-5-carboxamide?
The IUPAC name of 3-[[[[1-amino-7-(3-fluorophenyl)isoquinolin-4-yl]-hydroxymethyl]amino]methyl]-1,2,4-oxadiazole-5-carboxamide (CID 163806299) is 3-[[[[1-amino-7-(3-fluorophenyl)isoquinolin-4-yl]-hydroxymethyl]amino]methyl]-1,2,4-oxadiazole-5-carboxamide.
What is the SMILES notation for 3-[[[[1-amino-7-(3-fluorophenyl)isoquinolin-4-yl]-hydroxymethyl]amino]methyl]-1,2,4-oxadiazole-5-carboxamide?
The canonical SMILES for 3-[[[[1-amino-7-(3-fluorophenyl)isoquinolin-4-yl]-hydroxymethyl]amino]methyl]-1,2,4-oxadiazole-5-carboxamide is NC(=O)c1nc(CNC(O)c2cnc(N)c3cc(-c4cccc(F)c4)ccc23)no1.
What is the InChIKey of 3-[[[[1-amino-7-(3-fluorophenyl)isoquinolin-4-yl]-hydroxymethyl]amino]methyl]-1,2,4-oxadiazole-5-carboxamide?
The InChIKey is NJIDZESSQSYECQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN6O3/c21-12-3-1-2-10(6-12)11-4-5-13-14(7-11)17(22)24-8-15(13)19(29)25-9-16-26-20(18(23)28)30-27-16/h1-8,19,25,29H,9H2,(H2,22,24)(H2,23,28).
What are the key properties of 3-[[[[1-amino-7-(3-fluorophenyl)isoquinolin-4-yl]-hydroxymethyl]amino]methyl]-1,2,4-oxadiazole-5-carboxamide?
3-[[[[1-amino-7-(3-fluorophenyl)isoquinolin-4-yl]-hydroxymethyl]amino]methyl]-1,2,4-oxadiazole-5-carboxamide has a molecular weight of 408.39 g/mol, XLogP of 1.89, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[[1-amino-7-(3-fluorophenyl)isoquinolin-4-yl]-hydroxymethyl]amino]methyl]-1,2,4-oxadiazole-5-carboxamide is sourced from PubChem (CID 163806299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).