[isoquinolin-1-yl(phenyl)methyl] furan-2-carboxylate

C21H15NO3 — CID 3510055

IUPAC[isoquinolin-1-yl(phenyl)methyl] furan-2-carboxylate
SMILESO=C(OC(c1ccccc1)c1nccc2ccccc12)c1ccco1
InChIInChI=1S/C21H15NO3/c23-21(18-11-6-14-24-18)25-20(16-8-2-1-3-9-16)19-17-10-5-4-7-15(17)12-13-22-19/h1-14,20H
InChIKeyQDKUCYDTACUCQE-UHFFFAOYSA-N
MW329.36 g/mol
LogP4.77
Rot. Bonds4

About [isoquinolin-1-yl(phenyl)methyl] furan-2-carboxylate

[isoquinolin-1-yl(phenyl)methyl] furan-2-carboxylate (PubChem CID 3510055) has the molecular formula C21H15NO3 and a molecular weight of 329.36 g/mol. Its IUPAC name is [isoquinolin-1-yl(phenyl)methyl] furan-2-carboxylate.

Molecular Properties

Compound Name[isoquinolin-1-yl(phenyl)methyl] furan-2-carboxylate
PubChem CID3510055
Molecular FormulaC21H15NO3
Molecular Weight329.36 g/mol
Exact Mass329.11
IUPAC Name[isoquinolin-1-yl(phenyl)methyl] furan-2-carboxylate
SMILESO=C(OC(c1ccccc1)c1nccc2ccccc12)c1ccco1
InChIInChI=1S/C21H15NO3/c23-21(18-11-6-14-24-18)25-20(16-8-2-1-3-9-16)19-17-10-5-4-7-15(17)12-13-22-19/h1-14,20H
InChIKeyQDKUCYDTACUCQE-UHFFFAOYSA-N
XLogP4.77
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.36
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [isoquinolin-1-yl(phenyl)methyl] furan-2-carboxylate?
The IUPAC name of [isoquinolin-1-yl(phenyl)methyl] furan-2-carboxylate (CID 3510055) is [isoquinolin-1-yl(phenyl)methyl] furan-2-carboxylate.
What is the SMILES notation for [isoquinolin-1-yl(phenyl)methyl] furan-2-carboxylate?
The canonical SMILES for [isoquinolin-1-yl(phenyl)methyl] furan-2-carboxylate is O=C(OC(c1ccccc1)c1nccc2ccccc12)c1ccco1.
What is the InChIKey of [isoquinolin-1-yl(phenyl)methyl] furan-2-carboxylate?
The InChIKey is QDKUCYDTACUCQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15NO3/c23-21(18-11-6-14-24-18)25-20(16-8-2-1-3-9-16)19-17-10-5-4-7-15(17)12-13-22-19/h1-14,20H.
What are the key properties of [isoquinolin-1-yl(phenyl)methyl] furan-2-carboxylate?
[isoquinolin-1-yl(phenyl)methyl] furan-2-carboxylate has a molecular weight of 329.36 g/mol, XLogP of 4.77, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [isoquinolin-1-yl(phenyl)methyl] furan-2-carboxylate is sourced from PubChem (CID 3510055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).