tert-butyl-[1-[2-(7-cyano-5-fluoro-2-oxoquinolin-1-yl)ethyl]piperidin-4-yl]carbamic acid

C22H27FN4O3 — CID 66774631

IUPACtert-butyl-[1-[2-(7-cyano-5-fluoro-2-oxoquinolin-1-yl)ethyl]piperidin-4-yl]carbamic acid
SMILESCC(C)(C)N(C(=O)O)C1CCN(CCn2c(=O)ccc3c(F)cc(C#N)cc32)CC1
InChIInChI=1S/C22H27FN4O3/c1-22(2,3)27(21(29)30)16-6-8-25(9-7-16)10-11-26-19-13-15(14-24)12-18(23)17(19)4-5-20(26)28/h4-5,12-13,16H,6-11H2,1-3H3,(H,29,30)
InChIKeyWKCRRSAIXRIWSQ-UHFFFAOYSA-N
MW414.48 g/mol
LogP3.26
Rot. Bonds4

About tert-butyl-[1-[2-(7-cyano-5-fluoro-2-oxoquinolin-1-yl)ethyl]piperidin-4-yl]carbamic acid

tert-butyl-[1-[2-(7-cyano-5-fluoro-2-oxoquinolin-1-yl)ethyl]piperidin-4-yl]carbamic acid (PubChem CID 66774631) has the molecular formula C22H27FN4O3 and a molecular weight of 414.48 g/mol. Its IUPAC name is tert-butyl-[1-[2-(7-cyano-5-fluoro-2-oxoquinolin-1-yl)ethyl]piperidin-4-yl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[1-[2-(7-cyano-5-fluoro-2-oxoquinolin-1-yl)ethyl]piperidin-4-yl]carbamic acid
PubChem CID66774631
Molecular FormulaC22H27FN4O3
Molecular Weight414.48 g/mol
Exact Mass414.21
IUPAC Nametert-butyl-[1-[2-(7-cyano-5-fluoro-2-oxoquinolin-1-yl)ethyl]piperidin-4-yl]carbamic acid
SMILESCC(C)(C)N(C(=O)O)C1CCN(CCn2c(=O)ccc3c(F)cc(C#N)cc32)CC1
InChIInChI=1S/C22H27FN4O3/c1-22(2,3)27(21(29)30)16-6-8-25(9-7-16)10-11-26-19-13-15(14-24)12-18(23)17(19)4-5-20(26)28/h4-5,12-13,16H,6-11H2,1-3H3,(H,29,30)
InChIKeyWKCRRSAIXRIWSQ-UHFFFAOYSA-N
XLogP3.26
TPSA89.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.48
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[1-[2-(7-cyano-5-fluoro-2-oxoquinolin-1-yl)ethyl]piperidin-4-yl]carbamic acid?
The IUPAC name of tert-butyl-[1-[2-(7-cyano-5-fluoro-2-oxoquinolin-1-yl)ethyl]piperidin-4-yl]carbamic acid (CID 66774631) is tert-butyl-[1-[2-(7-cyano-5-fluoro-2-oxoquinolin-1-yl)ethyl]piperidin-4-yl]carbamic acid.
What is the SMILES notation for tert-butyl-[1-[2-(7-cyano-5-fluoro-2-oxoquinolin-1-yl)ethyl]piperidin-4-yl]carbamic acid?
The canonical SMILES for tert-butyl-[1-[2-(7-cyano-5-fluoro-2-oxoquinolin-1-yl)ethyl]piperidin-4-yl]carbamic acid is CC(C)(C)N(C(=O)O)C1CCN(CCn2c(=O)ccc3c(F)cc(C#N)cc32)CC1.
What is the InChIKey of tert-butyl-[1-[2-(7-cyano-5-fluoro-2-oxoquinolin-1-yl)ethyl]piperidin-4-yl]carbamic acid?
The InChIKey is WKCRRSAIXRIWSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN4O3/c1-22(2,3)27(21(29)30)16-6-8-25(9-7-16)10-11-26-19-13-15(14-24)12-18(23)17(19)4-5-20(26)28/h4-5,12-13,16H,6-11H2,1-3H3,(H,29,30).
What are the key properties of tert-butyl-[1-[2-(7-cyano-5-fluoro-2-oxoquinolin-1-yl)ethyl]piperidin-4-yl]carbamic acid?
tert-butyl-[1-[2-(7-cyano-5-fluoro-2-oxoquinolin-1-yl)ethyl]piperidin-4-yl]carbamic acid has a molecular weight of 414.48 g/mol, XLogP of 3.26, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[1-[2-(7-cyano-5-fluoro-2-oxoquinolin-1-yl)ethyl]piperidin-4-yl]carbamic acid is sourced from PubChem (CID 66774631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).