tert-butyl N-[1-(6-fluoro-3,4-dipyridin-2-ylquinolin-2-yl)ethyl]carbamate

C26H25FN4O2 — CID 67595333

IUPACtert-butyl N-[1-(6-fluoro-3,4-dipyridin-2-ylquinolin-2-yl)ethyl]carbamate
SMILESCC(NC(=O)OC(C)(C)C)c1nc2ccc(F)cc2c(-c2ccccn2)c1-c1ccccn1
InChIInChI=1S/C26H25FN4O2/c1-16(30-25(32)33-26(2,3)4)24-23(21-10-6-8-14-29-21)22(20-9-5-7-13-28-20)18-15-17(27)11-12-19(18)31-24/h5-16H,1-4H3,(H,30,32)
InChIKeyZAICSAXRQJQEOY-UHFFFAOYSA-N
MW444.51 g/mol
LogP6.08
Rot. Bonds4

About tert-butyl N-[1-(6-fluoro-3,4-dipyridin-2-ylquinolin-2-yl)ethyl]carbamate

tert-butyl N-[1-(6-fluoro-3,4-dipyridin-2-ylquinolin-2-yl)ethyl]carbamate (PubChem CID 67595333) has the molecular formula C26H25FN4O2 and a molecular weight of 444.51 g/mol. Its IUPAC name is tert-butyl N-[1-(6-fluoro-3,4-dipyridin-2-ylquinolin-2-yl)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(6-fluoro-3,4-dipyridin-2-ylquinolin-2-yl)ethyl]carbamate
PubChem CID67595333
Molecular FormulaC26H25FN4O2
Molecular Weight444.51 g/mol
Exact Mass444.20
IUPAC Nametert-butyl N-[1-(6-fluoro-3,4-dipyridin-2-ylquinolin-2-yl)ethyl]carbamate
SMILESCC(NC(=O)OC(C)(C)C)c1nc2ccc(F)cc2c(-c2ccccn2)c1-c1ccccn1
InChIInChI=1S/C26H25FN4O2/c1-16(30-25(32)33-26(2,3)4)24-23(21-10-6-8-14-29-21)22(20-9-5-7-13-28-20)18-15-17(27)11-12-19(18)31-24/h5-16H,1-4H3,(H,30,32)
InChIKeyZAICSAXRQJQEOY-UHFFFAOYSA-N
XLogP6.08
TPSA77.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.51
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(6-fluoro-3,4-dipyridin-2-ylquinolin-2-yl)ethyl]carbamate?
The IUPAC name of tert-butyl N-[1-(6-fluoro-3,4-dipyridin-2-ylquinolin-2-yl)ethyl]carbamate (CID 67595333) is tert-butyl N-[1-(6-fluoro-3,4-dipyridin-2-ylquinolin-2-yl)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(6-fluoro-3,4-dipyridin-2-ylquinolin-2-yl)ethyl]carbamate?
The canonical SMILES for tert-butyl N-[1-(6-fluoro-3,4-dipyridin-2-ylquinolin-2-yl)ethyl]carbamate is CC(NC(=O)OC(C)(C)C)c1nc2ccc(F)cc2c(-c2ccccn2)c1-c1ccccn1.
What is the InChIKey of tert-butyl N-[1-(6-fluoro-3,4-dipyridin-2-ylquinolin-2-yl)ethyl]carbamate?
The InChIKey is ZAICSAXRQJQEOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN4O2/c1-16(30-25(32)33-26(2,3)4)24-23(21-10-6-8-14-29-21)22(20-9-5-7-13-28-20)18-15-17(27)11-12-19(18)31-24/h5-16H,1-4H3,(H,30,32).
What are the key properties of tert-butyl N-[1-(6-fluoro-3,4-dipyridin-2-ylquinolin-2-yl)ethyl]carbamate?
tert-butyl N-[1-(6-fluoro-3,4-dipyridin-2-ylquinolin-2-yl)ethyl]carbamate has a molecular weight of 444.51 g/mol, XLogP of 6.08, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(6-fluoro-3,4-dipyridin-2-ylquinolin-2-yl)ethyl]carbamate is sourced from PubChem (CID 67595333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).