tert-butyl N-[1-(6-fluoro-3-pyridin-2-ylquinolin-2-yl)ethyl]carbamate

C21H22FN3O2 — CID 59634676

IUPACtert-butyl N-[1-(6-fluoro-3-pyridin-2-ylquinolin-2-yl)ethyl]carbamate
SMILESCC(NC(=O)OC(C)(C)C)c1nc2ccc(F)cc2cc1-c1ccccn1
InChIInChI=1S/C21H22FN3O2/c1-13(24-20(26)27-21(2,3)4)19-16(18-7-5-6-10-23-18)12-14-11-15(22)8-9-17(14)25-19/h5-13H,1-4H3,(H,24,26)
InChIKeyKXGNSUPJCQMMAL-UHFFFAOYSA-N
MW367.42 g/mol
LogP5.02
Rot. Bonds3

About tert-butyl N-[1-(6-fluoro-3-pyridin-2-ylquinolin-2-yl)ethyl]carbamate

tert-butyl N-[1-(6-fluoro-3-pyridin-2-ylquinolin-2-yl)ethyl]carbamate (PubChem CID 59634676) has the molecular formula C21H22FN3O2 and a molecular weight of 367.42 g/mol. Its IUPAC name is tert-butyl N-[1-(6-fluoro-3-pyridin-2-ylquinolin-2-yl)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(6-fluoro-3-pyridin-2-ylquinolin-2-yl)ethyl]carbamate
PubChem CID59634676
Molecular FormulaC21H22FN3O2
Molecular Weight367.42 g/mol
Exact Mass367.17
IUPAC Nametert-butyl N-[1-(6-fluoro-3-pyridin-2-ylquinolin-2-yl)ethyl]carbamate
SMILESCC(NC(=O)OC(C)(C)C)c1nc2ccc(F)cc2cc1-c1ccccn1
InChIInChI=1S/C21H22FN3O2/c1-13(24-20(26)27-21(2,3)4)19-16(18-7-5-6-10-23-18)12-14-11-15(22)8-9-17(14)25-19/h5-13H,1-4H3,(H,24,26)
InChIKeyKXGNSUPJCQMMAL-UHFFFAOYSA-N
XLogP5.02
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.42
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(6-fluoro-3-pyridin-2-ylquinolin-2-yl)ethyl]carbamate?
The IUPAC name of tert-butyl N-[1-(6-fluoro-3-pyridin-2-ylquinolin-2-yl)ethyl]carbamate (CID 59634676) is tert-butyl N-[1-(6-fluoro-3-pyridin-2-ylquinolin-2-yl)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(6-fluoro-3-pyridin-2-ylquinolin-2-yl)ethyl]carbamate?
The canonical SMILES for tert-butyl N-[1-(6-fluoro-3-pyridin-2-ylquinolin-2-yl)ethyl]carbamate is CC(NC(=O)OC(C)(C)C)c1nc2ccc(F)cc2cc1-c1ccccn1.
What is the InChIKey of tert-butyl N-[1-(6-fluoro-3-pyridin-2-ylquinolin-2-yl)ethyl]carbamate?
The InChIKey is KXGNSUPJCQMMAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3O2/c1-13(24-20(26)27-21(2,3)4)19-16(18-7-5-6-10-23-18)12-14-11-15(22)8-9-17(14)25-19/h5-13H,1-4H3,(H,24,26).
What are the key properties of tert-butyl N-[1-(6-fluoro-3-pyridin-2-ylquinolin-2-yl)ethyl]carbamate?
tert-butyl N-[1-(6-fluoro-3-pyridin-2-ylquinolin-2-yl)ethyl]carbamate has a molecular weight of 367.42 g/mol, XLogP of 5.02, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(6-fluoro-3-pyridin-2-ylquinolin-2-yl)ethyl]carbamate is sourced from PubChem (CID 59634676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).