tert-butyl N-(6-fluoroisoquinolin-7-yl)carbamate

C14H15FN2O2 — CID 169232896

IUPACtert-butyl N-(6-fluoroisoquinolin-7-yl)carbamate
SMILESCC(C)(C)OC(=O)Nc1cc2cnccc2cc1F
InChIInChI=1S/C14H15FN2O2/c1-14(2,3)19-13(18)17-12-7-10-8-16-5-4-9(10)6-11(12)15/h4-8H,1-3H3,(H,17,18)
InChIKeyOCZMKTYHTTZIBP-UHFFFAOYSA-N
MW262.28 g/mol
LogP3.72
Rot. Bonds1

About tert-butyl N-(6-fluoroisoquinolin-7-yl)carbamate

tert-butyl N-(6-fluoroisoquinolin-7-yl)carbamate (PubChem CID 169232896) has the molecular formula C14H15FN2O2 and a molecular weight of 262.28 g/mol. Its IUPAC name is tert-butyl N-(6-fluoroisoquinolin-7-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(6-fluoroisoquinolin-7-yl)carbamate
PubChem CID169232896
Molecular FormulaC14H15FN2O2
Molecular Weight262.28 g/mol
Exact Mass262.11
IUPAC Nametert-butyl N-(6-fluoroisoquinolin-7-yl)carbamate
SMILESCC(C)(C)OC(=O)Nc1cc2cnccc2cc1F
InChIInChI=1S/C14H15FN2O2/c1-14(2,3)19-13(18)17-12-7-10-8-16-5-4-9(10)6-11(12)15/h4-8H,1-3H3,(H,17,18)
InChIKeyOCZMKTYHTTZIBP-UHFFFAOYSA-N
XLogP3.72
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.28
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(6-fluoroisoquinolin-7-yl)carbamate?
The IUPAC name of tert-butyl N-(6-fluoroisoquinolin-7-yl)carbamate (CID 169232896) is tert-butyl N-(6-fluoroisoquinolin-7-yl)carbamate.
What is the SMILES notation for tert-butyl N-(6-fluoroisoquinolin-7-yl)carbamate?
The canonical SMILES for tert-butyl N-(6-fluoroisoquinolin-7-yl)carbamate is CC(C)(C)OC(=O)Nc1cc2cnccc2cc1F.
What is the InChIKey of tert-butyl N-(6-fluoroisoquinolin-7-yl)carbamate?
The InChIKey is OCZMKTYHTTZIBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15FN2O2/c1-14(2,3)19-13(18)17-12-7-10-8-16-5-4-9(10)6-11(12)15/h4-8H,1-3H3,(H,17,18).
What are the key properties of tert-butyl N-(6-fluoroisoquinolin-7-yl)carbamate?
tert-butyl N-(6-fluoroisoquinolin-7-yl)carbamate has a molecular weight of 262.28 g/mol, XLogP of 3.72, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(6-fluoroisoquinolin-7-yl)carbamate is sourced from PubChem (CID 169232896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).