tert-butyl 4-(5-fluoroisoquinolin-1-yl)-3-(methoxymethyl)-3-methylpiperazine-1-carboxylate

C21H28FN3O3 — CID 71068302

IUPACtert-butyl 4-(5-fluoroisoquinolin-1-yl)-3-(methoxymethyl)-3-methylpiperazine-1-carboxylate
SMILESCOCC1(C)CN(C(=O)OC(C)(C)C)CCN1c1nccc2c(F)cccc12
InChIInChI=1S/C21H28FN3O3/c1-20(2,3)28-19(26)24-11-12-25(21(4,13-24)14-27-5)18-16-7-6-8-17(22)15(16)9-10-23-18/h6-10H,11-14H2,1-5H3
InChIKeyYJQAKACDWZWCKL-UHFFFAOYSA-N
MW389.47 g/mol
LogP3.84
Rot. Bonds3

About tert-butyl 4-(5-fluoroisoquinolin-1-yl)-3-(methoxymethyl)-3-methylpiperazine-1-carboxylate

tert-butyl 4-(5-fluoroisoquinolin-1-yl)-3-(methoxymethyl)-3-methylpiperazine-1-carboxylate (PubChem CID 71068302) has the molecular formula C21H28FN3O3 and a molecular weight of 389.47 g/mol. Its IUPAC name is tert-butyl 4-(5-fluoroisoquinolin-1-yl)-3-(methoxymethyl)-3-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(5-fluoroisoquinolin-1-yl)-3-(methoxymethyl)-3-methylpiperazine-1-carboxylate
PubChem CID71068302
Molecular FormulaC21H28FN3O3
Molecular Weight389.47 g/mol
Exact Mass389.21
IUPAC Nametert-butyl 4-(5-fluoroisoquinolin-1-yl)-3-(methoxymethyl)-3-methylpiperazine-1-carboxylate
SMILESCOCC1(C)CN(C(=O)OC(C)(C)C)CCN1c1nccc2c(F)cccc12
InChIInChI=1S/C21H28FN3O3/c1-20(2,3)28-19(26)24-11-12-25(21(4,13-24)14-27-5)18-16-7-6-8-17(22)15(16)9-10-23-18/h6-10H,11-14H2,1-5H3
InChIKeyYJQAKACDWZWCKL-UHFFFAOYSA-N
XLogP3.84
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.47
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(5-fluoroisoquinolin-1-yl)-3-(methoxymethyl)-3-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(5-fluoroisoquinolin-1-yl)-3-(methoxymethyl)-3-methylpiperazine-1-carboxylate (CID 71068302) is tert-butyl 4-(5-fluoroisoquinolin-1-yl)-3-(methoxymethyl)-3-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(5-fluoroisoquinolin-1-yl)-3-(methoxymethyl)-3-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(5-fluoroisoquinolin-1-yl)-3-(methoxymethyl)-3-methylpiperazine-1-carboxylate is COCC1(C)CN(C(=O)OC(C)(C)C)CCN1c1nccc2c(F)cccc12.
What is the InChIKey of tert-butyl 4-(5-fluoroisoquinolin-1-yl)-3-(methoxymethyl)-3-methylpiperazine-1-carboxylate?
The InChIKey is YJQAKACDWZWCKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28FN3O3/c1-20(2,3)28-19(26)24-11-12-25(21(4,13-24)14-27-5)18-16-7-6-8-17(22)15(16)9-10-23-18/h6-10H,11-14H2,1-5H3.
What are the key properties of tert-butyl 4-(5-fluoroisoquinolin-1-yl)-3-(methoxymethyl)-3-methylpiperazine-1-carboxylate?
tert-butyl 4-(5-fluoroisoquinolin-1-yl)-3-(methoxymethyl)-3-methylpiperazine-1-carboxylate has a molecular weight of 389.47 g/mol, XLogP of 3.84, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(5-fluoroisoquinolin-1-yl)-3-(methoxymethyl)-3-methylpiperazine-1-carboxylate is sourced from PubChem (CID 71068302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).