ethyl 4-[3-[(6-fluoroisoquinolin-5-yl)methylamino]cyclobutyl]oxybenzoate

C23H23FN2O3 — CID 165143798

IUPACethyl 4-[3-[(6-fluoroisoquinolin-5-yl)methylamino]cyclobutyl]oxybenzoate
SMILESCCOC(=O)c1ccc(OC2CC(NCc3c(F)ccc4cnccc34)C2)cc1
InChIInChI=1S/C23H23FN2O3/c1-2-28-23(27)15-3-6-18(7-4-15)29-19-11-17(12-19)26-14-21-20-9-10-25-13-16(20)5-8-22(21)24/h3-10,13,17,19,26H,2,11-12,14H2,1H3
InChIKeyRKSSOUJVJJAQOZ-UHFFFAOYSA-N
MW394.45 g/mol
LogP4.25
Rot. Bonds7

About ethyl 4-[3-[(6-fluoroisoquinolin-5-yl)methylamino]cyclobutyl]oxybenzoate

ethyl 4-[3-[(6-fluoroisoquinolin-5-yl)methylamino]cyclobutyl]oxybenzoate (PubChem CID 165143798) has the molecular formula C23H23FN2O3 and a molecular weight of 394.45 g/mol. Its IUPAC name is ethyl 4-[3-[(6-fluoroisoquinolin-5-yl)methylamino]cyclobutyl]oxybenzoate.

Molecular Properties

Compound Nameethyl 4-[3-[(6-fluoroisoquinolin-5-yl)methylamino]cyclobutyl]oxybenzoate
PubChem CID165143798
Molecular FormulaC23H23FN2O3
Molecular Weight394.45 g/mol
Exact Mass394.17
IUPAC Nameethyl 4-[3-[(6-fluoroisoquinolin-5-yl)methylamino]cyclobutyl]oxybenzoate
SMILESCCOC(=O)c1ccc(OC2CC(NCc3c(F)ccc4cnccc34)C2)cc1
InChIInChI=1S/C23H23FN2O3/c1-2-28-23(27)15-3-6-18(7-4-15)29-19-11-17(12-19)26-14-21-20-9-10-25-13-16(20)5-8-22(21)24/h3-10,13,17,19,26H,2,11-12,14H2,1H3
InChIKeyRKSSOUJVJJAQOZ-UHFFFAOYSA-N
XLogP4.25
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.45
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-[(6-fluoroisoquinolin-5-yl)methylamino]cyclobutyl]oxybenzoate?
The IUPAC name of ethyl 4-[3-[(6-fluoroisoquinolin-5-yl)methylamino]cyclobutyl]oxybenzoate (CID 165143798) is ethyl 4-[3-[(6-fluoroisoquinolin-5-yl)methylamino]cyclobutyl]oxybenzoate.
What is the SMILES notation for ethyl 4-[3-[(6-fluoroisoquinolin-5-yl)methylamino]cyclobutyl]oxybenzoate?
The canonical SMILES for ethyl 4-[3-[(6-fluoroisoquinolin-5-yl)methylamino]cyclobutyl]oxybenzoate is CCOC(=O)c1ccc(OC2CC(NCc3c(F)ccc4cnccc34)C2)cc1.
What is the InChIKey of ethyl 4-[3-[(6-fluoroisoquinolin-5-yl)methylamino]cyclobutyl]oxybenzoate?
The InChIKey is RKSSOUJVJJAQOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN2O3/c1-2-28-23(27)15-3-6-18(7-4-15)29-19-11-17(12-19)26-14-21-20-9-10-25-13-16(20)5-8-22(21)24/h3-10,13,17,19,26H,2,11-12,14H2,1H3.
What are the key properties of ethyl 4-[3-[(6-fluoroisoquinolin-5-yl)methylamino]cyclobutyl]oxybenzoate?
ethyl 4-[3-[(6-fluoroisoquinolin-5-yl)methylamino]cyclobutyl]oxybenzoate has a molecular weight of 394.45 g/mol, XLogP of 4.25, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-[(6-fluoroisoquinolin-5-yl)methylamino]cyclobutyl]oxybenzoate is sourced from PubChem (CID 165143798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).