tert-butyl N-[1-(7-fluoroisoquinolin-1-yl)piperidin-4-yl]carbamate

C19H24FN3O2 — CID 121429891

IUPACtert-butyl N-[1-(7-fluoroisoquinolin-1-yl)piperidin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(c2nccc3ccc(F)cc23)CC1
InChIInChI=1S/C19H24FN3O2/c1-19(2,3)25-18(24)22-15-7-10-23(11-8-15)17-16-12-14(20)5-4-13(16)6-9-21-17/h4-6,9,12,15H,7-8,10-11H2,1-3H3,(H,22,24)
InChIKeyVNZBUGMMZCTWCU-UHFFFAOYSA-N
MW345.42 g/mol
LogP3.87
Rot. Bonds2

About tert-butyl N-[1-(7-fluoroisoquinolin-1-yl)piperidin-4-yl]carbamate

tert-butyl N-[1-(7-fluoroisoquinolin-1-yl)piperidin-4-yl]carbamate (PubChem CID 121429891) has the molecular formula C19H24FN3O2 and a molecular weight of 345.42 g/mol. Its IUPAC name is tert-butyl N-[1-(7-fluoroisoquinolin-1-yl)piperidin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(7-fluoroisoquinolin-1-yl)piperidin-4-yl]carbamate
PubChem CID121429891
Molecular FormulaC19H24FN3O2
Molecular Weight345.42 g/mol
Exact Mass345.19
IUPAC Nametert-butyl N-[1-(7-fluoroisoquinolin-1-yl)piperidin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(c2nccc3ccc(F)cc23)CC1
InChIInChI=1S/C19H24FN3O2/c1-19(2,3)25-18(24)22-15-7-10-23(11-8-15)17-16-12-14(20)5-4-13(16)6-9-21-17/h4-6,9,12,15H,7-8,10-11H2,1-3H3,(H,22,24)
InChIKeyVNZBUGMMZCTWCU-UHFFFAOYSA-N
XLogP3.87
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.42
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl N-[1-(7-fluoroisoquinolin-1-yl)piperidin-4-yl]carbamate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(7-fluoroisoquinolin-1-yl)piperidin-4-yl]carbamate?
The IUPAC name of tert-butyl N-[1-(7-fluoroisoquinolin-1-yl)piperidin-4-yl]carbamate (CID 121429891) is tert-butyl N-[1-(7-fluoroisoquinolin-1-yl)piperidin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(7-fluoroisoquinolin-1-yl)piperidin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-(7-fluoroisoquinolin-1-yl)piperidin-4-yl]carbamate is CC(C)(C)OC(=O)NC1CCN(c2nccc3ccc(F)cc23)CC1.
What is the InChIKey of tert-butyl N-[1-(7-fluoroisoquinolin-1-yl)piperidin-4-yl]carbamate?
The InChIKey is VNZBUGMMZCTWCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24FN3O2/c1-19(2,3)25-18(24)22-15-7-10-23(11-8-15)17-16-12-14(20)5-4-13(16)6-9-21-17/h4-6,9,12,15H,7-8,10-11H2,1-3H3,(H,22,24).
What are the key properties of tert-butyl N-[1-(7-fluoroisoquinolin-1-yl)piperidin-4-yl]carbamate?
tert-butyl N-[1-(7-fluoroisoquinolin-1-yl)piperidin-4-yl]carbamate has a molecular weight of 345.42 g/mol, XLogP of 3.87, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(7-fluoroisoquinolin-1-yl)piperidin-4-yl]carbamate is sourced from PubChem (CID 121429891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).