tert-butyl N-(6-fluoro-3-methylisoquinolin-5-yl)carbamate

C15H17FN2O2 — CID 144974192

IUPACtert-butyl N-(6-fluoro-3-methylisoquinolin-5-yl)carbamate
SMILESCc1cc2c(NC(=O)OC(C)(C)C)c(F)ccc2cn1
InChIInChI=1S/C15H17FN2O2/c1-9-7-11-10(8-17-9)5-6-12(16)13(11)18-14(19)20-15(2,3)4/h5-8H,1-4H3,(H,18,19)
InChIKeyCJWYIVDEUOAZIF-UHFFFAOYSA-N
MW276.31 g/mol
LogP4.03
Rot. Bonds1

About tert-butyl N-(6-fluoro-3-methylisoquinolin-5-yl)carbamate

tert-butyl N-(6-fluoro-3-methylisoquinolin-5-yl)carbamate (PubChem CID 144974192) has the molecular formula C15H17FN2O2 and a molecular weight of 276.31 g/mol. Its IUPAC name is tert-butyl N-(6-fluoro-3-methylisoquinolin-5-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(6-fluoro-3-methylisoquinolin-5-yl)carbamate
PubChem CID144974192
Molecular FormulaC15H17FN2O2
Molecular Weight276.31 g/mol
Exact Mass276.13
IUPAC Nametert-butyl N-(6-fluoro-3-methylisoquinolin-5-yl)carbamate
SMILESCc1cc2c(NC(=O)OC(C)(C)C)c(F)ccc2cn1
InChIInChI=1S/C15H17FN2O2/c1-9-7-11-10(8-17-9)5-6-12(16)13(11)18-14(19)20-15(2,3)4/h5-8H,1-4H3,(H,18,19)
InChIKeyCJWYIVDEUOAZIF-UHFFFAOYSA-N
XLogP4.03
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.31
LogP ≤ 54.03
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-fluoro-3-methylisoquinolin-5-yl)carbamate?
The IUPAC name of tert-butyl N-(6-fluoro-3-methylisoquinolin-5-yl)carbamate (CID 144974192) is tert-butyl N-(6-fluoro-3-methylisoquinolin-5-yl)carbamate.
What is the SMILES notation for tert-butyl N-(6-fluoro-3-methylisoquinolin-5-yl)carbamate?
The canonical SMILES for tert-butyl N-(6-fluoro-3-methylisoquinolin-5-yl)carbamate is Cc1cc2c(NC(=O)OC(C)(C)C)c(F)ccc2cn1.
What is the InChIKey of tert-butyl N-(6-fluoro-3-methylisoquinolin-5-yl)carbamate?
The InChIKey is CJWYIVDEUOAZIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17FN2O2/c1-9-7-11-10(8-17-9)5-6-12(16)13(11)18-14(19)20-15(2,3)4/h5-8H,1-4H3,(H,18,19).
What are the key properties of tert-butyl N-(6-fluoro-3-methylisoquinolin-5-yl)carbamate?
tert-butyl N-(6-fluoro-3-methylisoquinolin-5-yl)carbamate has a molecular weight of 276.31 g/mol, XLogP of 4.03, 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-fluoro-3-methylisoquinolin-5-yl)carbamate is sourced from PubChem (CID 144974192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).