[3-carbamoyl-1-(3-fluorophenoxy)isoquinolin-4-yl] acetate

C18H13FN2O4 — CID 91524725

IUPAC[3-carbamoyl-1-(3-fluorophenoxy)isoquinolin-4-yl] acetate
SMILESCC(=O)Oc1c(C(N)=O)nc(Oc2cccc(F)c2)c2ccccc12
InChIInChI=1S/C18H13FN2O4/c1-10(22)24-16-13-7-2-3-8-14(13)18(21-15(16)17(20)23)25-12-6-4-5-11(19)9-12/h2-9H,1H3,(H2,20,23)
InChIKeyPRZMPOBNOGJUKH-UHFFFAOYSA-N
MW340.31 g/mol
LogP3.19
Rot. Bonds4

About [3-carbamoyl-1-(3-fluorophenoxy)isoquinolin-4-yl] acetate

[3-carbamoyl-1-(3-fluorophenoxy)isoquinolin-4-yl] acetate (PubChem CID 91524725) has the molecular formula C18H13FN2O4 and a molecular weight of 340.31 g/mol. Its IUPAC name is [3-carbamoyl-1-(3-fluorophenoxy)isoquinolin-4-yl] acetate.

Molecular Properties

Compound Name[3-carbamoyl-1-(3-fluorophenoxy)isoquinolin-4-yl] acetate
PubChem CID91524725
Molecular FormulaC18H13FN2O4
Molecular Weight340.31 g/mol
Exact Mass340.09
IUPAC Name[3-carbamoyl-1-(3-fluorophenoxy)isoquinolin-4-yl] acetate
SMILESCC(=O)Oc1c(C(N)=O)nc(Oc2cccc(F)c2)c2ccccc12
InChIInChI=1S/C18H13FN2O4/c1-10(22)24-16-13-7-2-3-8-14(13)18(21-15(16)17(20)23)25-12-6-4-5-11(19)9-12/h2-9H,1H3,(H2,20,23)
InChIKeyPRZMPOBNOGJUKH-UHFFFAOYSA-N
XLogP3.19
TPSA91.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.31
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-carbamoyl-1-(3-fluorophenoxy)isoquinolin-4-yl] acetate?
The IUPAC name of [3-carbamoyl-1-(3-fluorophenoxy)isoquinolin-4-yl] acetate (CID 91524725) is [3-carbamoyl-1-(3-fluorophenoxy)isoquinolin-4-yl] acetate.
What is the SMILES notation for [3-carbamoyl-1-(3-fluorophenoxy)isoquinolin-4-yl] acetate?
The canonical SMILES for [3-carbamoyl-1-(3-fluorophenoxy)isoquinolin-4-yl] acetate is CC(=O)Oc1c(C(N)=O)nc(Oc2cccc(F)c2)c2ccccc12.
What is the InChIKey of [3-carbamoyl-1-(3-fluorophenoxy)isoquinolin-4-yl] acetate?
The InChIKey is PRZMPOBNOGJUKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13FN2O4/c1-10(22)24-16-13-7-2-3-8-14(13)18(21-15(16)17(20)23)25-12-6-4-5-11(19)9-12/h2-9H,1H3,(H2,20,23).
What are the key properties of [3-carbamoyl-1-(3-fluorophenoxy)isoquinolin-4-yl] acetate?
[3-carbamoyl-1-(3-fluorophenoxy)isoquinolin-4-yl] acetate has a molecular weight of 340.31 g/mol, XLogP of 3.19, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-carbamoyl-1-(3-fluorophenoxy)isoquinolin-4-yl] acetate is sourced from PubChem (CID 91524725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).