tert-butyl N-(4-fluoro-1-methylisoquinolin-5-yl)-N-methylcarbamate

C16H19FN2O2 — CID 154693219

IUPACtert-butyl N-(4-fluoro-1-methylisoquinolin-5-yl)-N-methylcarbamate
SMILESCc1ncc(F)c2c(N(C)C(=O)OC(C)(C)C)cccc12
InChIInChI=1S/C16H19FN2O2/c1-10-11-7-6-8-13(14(11)12(17)9-18-10)19(5)15(20)21-16(2,3)4/h6-9H,1-5H3
InChIKeyKJFGEENGHOIGAK-UHFFFAOYSA-N
MW290.34 g/mol
LogP4.05
Rot. Bonds1

About tert-butyl N-(4-fluoro-1-methylisoquinolin-5-yl)-N-methylcarbamate

tert-butyl N-(4-fluoro-1-methylisoquinolin-5-yl)-N-methylcarbamate (PubChem CID 154693219) has the molecular formula C16H19FN2O2 and a molecular weight of 290.34 g/mol. Its IUPAC name is tert-butyl N-(4-fluoro-1-methylisoquinolin-5-yl)-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-(4-fluoro-1-methylisoquinolin-5-yl)-N-methylcarbamate
PubChem CID154693219
Molecular FormulaC16H19FN2O2
Molecular Weight290.34 g/mol
Exact Mass290.14
IUPAC Nametert-butyl N-(4-fluoro-1-methylisoquinolin-5-yl)-N-methylcarbamate
SMILESCc1ncc(F)c2c(N(C)C(=O)OC(C)(C)C)cccc12
InChIInChI=1S/C16H19FN2O2/c1-10-11-7-6-8-13(14(11)12(17)9-18-10)19(5)15(20)21-16(2,3)4/h6-9H,1-5H3
InChIKeyKJFGEENGHOIGAK-UHFFFAOYSA-N
XLogP4.05
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.34
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze tert-butyl N-(4-fluoro-1-methylisoquinolin-5-yl)-N-methylcarbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-methyl-N-(3-methylisoquinolin-5-yl)carbamate
CID 155583435
4-fluoro-1,5-dimethylisoquinoline
CID 167603940
tert-butyl N-(6-fluoro-2-pyridinyl)-N-methylcarbamate
CID 101072166
tert-butyl N-(4-fluoro-2-methylphenyl)-N-methylcarbamate
CID 150785471
tert-butyl N-(6-fluoro-9H-pyrido[2,3-b]indol-8-yl)-N-methylcarbamate
CID 140943973
tert-butyl N-methyl-N-[4-[2-(6-methyl-3-pyridinyl)ethenyl]phenyl]carbamate
CID 123401637
tert-butyl N-(2-bromopyrimidin-5-yl)-N-methylcarbamate
CID 89243683
tert-butyl N-[2-[[(2-chloroacetyl)amino]methyl]phenyl]-N-methylcarbamate
CID 166430200
tert-butyl N-methyl-N-(4-oxo-2-sulfanylidene-1,9-dihydropyrimido[4,5-b]indol-8-yl)carbamate
CID 66551098
tert-butyl carbamate;5-fluoro-4-methyl-3-azatricyclo[4.4.0.02,7]deca-1(6),2,4,7,9-pentaene
CID 174963481
tert-butyl N-[4-(4-fluoro-2-methylphenyl)-3-pyridinyl]-N-methylcarbamate
CID 70663708
tert-butyl N-[4-[2-(6-fluoro-2-pyridinyl)ethenyl]phenyl]-N-methylcarbamate
CID 77426720

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(4-fluoro-1-methylisoquinolin-5-yl)-N-methylcarbamate?
The IUPAC name of tert-butyl N-(4-fluoro-1-methylisoquinolin-5-yl)-N-methylcarbamate (CID 154693219) is tert-butyl N-(4-fluoro-1-methylisoquinolin-5-yl)-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-(4-fluoro-1-methylisoquinolin-5-yl)-N-methylcarbamate?
The canonical SMILES for tert-butyl N-(4-fluoro-1-methylisoquinolin-5-yl)-N-methylcarbamate is Cc1ncc(F)c2c(N(C)C(=O)OC(C)(C)C)cccc12.
What is the InChIKey of tert-butyl N-(4-fluoro-1-methylisoquinolin-5-yl)-N-methylcarbamate?
The InChIKey is KJFGEENGHOIGAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19FN2O2/c1-10-11-7-6-8-13(14(11)12(17)9-18-10)19(5)15(20)21-16(2,3)4/h6-9H,1-5H3.
What are the key properties of tert-butyl N-(4-fluoro-1-methylisoquinolin-5-yl)-N-methylcarbamate?
tert-butyl N-(4-fluoro-1-methylisoquinolin-5-yl)-N-methylcarbamate has a molecular weight of 290.34 g/mol, XLogP of 4.05, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(4-fluoro-1-methylisoquinolin-5-yl)-N-methylcarbamate is sourced from PubChem (CID 154693219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).