N'-[1-(4-fluorophenoxy)-6,8-dimethoxyisoquinolin-3-yl]-3-methylbut-2-enimidamide

C22H22FN3O3 — CID 143490222

IUPACN'-[1-(4-fluorophenoxy)-6,8-dimethoxyisoquinolin-3-yl]-3-methylbut-2-enimidamide
SMILESCOc1cc(OC)c2c(Oc3ccc(F)cc3)nc(/N=C(/N)C=C(C)C)cc2c1
InChIInChI=1S/C22H22FN3O3/c1-13(2)9-19(24)25-20-11-14-10-17(27-3)12-18(28-4)21(14)22(26-20)29-16-7-5-15(23)6-8-16/h5-12H,1-4H3,(H2,24,25,26)
InChIKeyQDPBFFGUKSYLLC-UHFFFAOYSA-N
MW395.43 g/mol
LogP5.14
Rot. Bonds6

About N'-[1-(4-fluorophenoxy)-6,8-dimethoxyisoquinolin-3-yl]-3-methylbut-2-enimidamide

N'-[1-(4-fluorophenoxy)-6,8-dimethoxyisoquinolin-3-yl]-3-methylbut-2-enimidamide (PubChem CID 143490222) has the molecular formula C22H22FN3O3 and a molecular weight of 395.43 g/mol. Its IUPAC name is N'-[1-(4-fluorophenoxy)-6,8-dimethoxyisoquinolin-3-yl]-3-methylbut-2-enimidamide.

Molecular Properties

Compound NameN'-[1-(4-fluorophenoxy)-6,8-dimethoxyisoquinolin-3-yl]-3-methylbut-2-enimidamide
PubChem CID143490222
Molecular FormulaC22H22FN3O3
Molecular Weight395.43 g/mol
Exact Mass395.16
IUPAC NameN'-[1-(4-fluorophenoxy)-6,8-dimethoxyisoquinolin-3-yl]-3-methylbut-2-enimidamide
SMILESCOc1cc(OC)c2c(Oc3ccc(F)cc3)nc(/N=C(/N)C=C(C)C)cc2c1
InChIInChI=1S/C22H22FN3O3/c1-13(2)9-19(24)25-20-11-14-10-17(27-3)12-18(28-4)21(14)22(26-20)29-16-7-5-15(23)6-8-16/h5-12H,1-4H3,(H2,24,25,26)
InChIKeyQDPBFFGUKSYLLC-UHFFFAOYSA-N
XLogP5.14
TPSA78.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.43
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[1-(4-fluorophenoxy)-6,8-dimethoxyisoquinolin-3-yl]-3-methylbut-2-enimidamide?
The IUPAC name of N'-[1-(4-fluorophenoxy)-6,8-dimethoxyisoquinolin-3-yl]-3-methylbut-2-enimidamide (CID 143490222) is N'-[1-(4-fluorophenoxy)-6,8-dimethoxyisoquinolin-3-yl]-3-methylbut-2-enimidamide.
What is the SMILES notation for N'-[1-(4-fluorophenoxy)-6,8-dimethoxyisoquinolin-3-yl]-3-methylbut-2-enimidamide?
The canonical SMILES for N'-[1-(4-fluorophenoxy)-6,8-dimethoxyisoquinolin-3-yl]-3-methylbut-2-enimidamide is COc1cc(OC)c2c(Oc3ccc(F)cc3)nc(/N=C(/N)C=C(C)C)cc2c1.
What is the InChIKey of N'-[1-(4-fluorophenoxy)-6,8-dimethoxyisoquinolin-3-yl]-3-methylbut-2-enimidamide?
The InChIKey is QDPBFFGUKSYLLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN3O3/c1-13(2)9-19(24)25-20-11-14-10-17(27-3)12-18(28-4)21(14)22(26-20)29-16-7-5-15(23)6-8-16/h5-12H,1-4H3,(H2,24,25,26).
What are the key properties of N'-[1-(4-fluorophenoxy)-6,8-dimethoxyisoquinolin-3-yl]-3-methylbut-2-enimidamide?
N'-[1-(4-fluorophenoxy)-6,8-dimethoxyisoquinolin-3-yl]-3-methylbut-2-enimidamide has a molecular weight of 395.43 g/mol, XLogP of 5.14, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[1-(4-fluorophenoxy)-6,8-dimethoxyisoquinolin-3-yl]-3-methylbut-2-enimidamide is sourced from PubChem (CID 143490222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).