tert-butyl N-[[1-[2-(7-fluoro-2-oxoquinoxalin-1-yl)ethyl]-4-oxopiperidin-3-yl]methyl]carbamate

C21H27FN4O4 — CID 91469554

IUPACtert-butyl N-[[1-[2-(7-fluoro-2-oxoquinoxalin-1-yl)ethyl]-4-oxopiperidin-3-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1CN(CCn2c(=O)cnc3ccc(F)cc32)CCC1=O
InChIInChI=1S/C21H27FN4O4/c1-21(2,3)30-20(29)24-11-14-13-25(7-6-18(14)27)8-9-26-17-10-15(22)4-5-16(17)23-12-19(26)28/h4-5,10,12,14H,6-9,11,13H2,1-3H3,(H,24,29)
InChIKeyUWUDNSKWLDFIQL-UHFFFAOYSA-N
MW418.47 g/mol
LogP1.95
Rot. Bonds5

About tert-butyl N-[[1-[2-(7-fluoro-2-oxoquinoxalin-1-yl)ethyl]-4-oxopiperidin-3-yl]methyl]carbamate

tert-butyl N-[[1-[2-(7-fluoro-2-oxoquinoxalin-1-yl)ethyl]-4-oxopiperidin-3-yl]methyl]carbamate (PubChem CID 91469554) has the molecular formula C21H27FN4O4 and a molecular weight of 418.47 g/mol. Its IUPAC name is tert-butyl N-[[1-[2-(7-fluoro-2-oxoquinoxalin-1-yl)ethyl]-4-oxopiperidin-3-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[1-[2-(7-fluoro-2-oxoquinoxalin-1-yl)ethyl]-4-oxopiperidin-3-yl]methyl]carbamate
PubChem CID91469554
Molecular FormulaC21H27FN4O4
Molecular Weight418.47 g/mol
Exact Mass418.20
IUPAC Nametert-butyl N-[[1-[2-(7-fluoro-2-oxoquinoxalin-1-yl)ethyl]-4-oxopiperidin-3-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1CN(CCn2c(=O)cnc3ccc(F)cc32)CCC1=O
InChIInChI=1S/C21H27FN4O4/c1-21(2,3)30-20(29)24-11-14-13-25(7-6-18(14)27)8-9-26-17-10-15(22)4-5-16(17)23-12-19(26)28/h4-5,10,12,14H,6-9,11,13H2,1-3H3,(H,24,29)
InChIKeyUWUDNSKWLDFIQL-UHFFFAOYSA-N
XLogP1.95
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.47
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[1-[2-(7-fluoro-2-oxoquinoxalin-1-yl)ethyl]-4-oxopiperidin-3-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[1-[2-(7-fluoro-2-oxoquinoxalin-1-yl)ethyl]-4-oxopiperidin-3-yl]methyl]carbamate (CID 91469554) is tert-butyl N-[[1-[2-(7-fluoro-2-oxoquinoxalin-1-yl)ethyl]-4-oxopiperidin-3-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[1-[2-(7-fluoro-2-oxoquinoxalin-1-yl)ethyl]-4-oxopiperidin-3-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[1-[2-(7-fluoro-2-oxoquinoxalin-1-yl)ethyl]-4-oxopiperidin-3-yl]methyl]carbamate is CC(C)(C)OC(=O)NCC1CN(CCn2c(=O)cnc3ccc(F)cc32)CCC1=O.
What is the InChIKey of tert-butyl N-[[1-[2-(7-fluoro-2-oxoquinoxalin-1-yl)ethyl]-4-oxopiperidin-3-yl]methyl]carbamate?
The InChIKey is UWUDNSKWLDFIQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FN4O4/c1-21(2,3)30-20(29)24-11-14-13-25(7-6-18(14)27)8-9-26-17-10-15(22)4-5-16(17)23-12-19(26)28/h4-5,10,12,14H,6-9,11,13H2,1-3H3,(H,24,29).
What are the key properties of tert-butyl N-[[1-[2-(7-fluoro-2-oxoquinoxalin-1-yl)ethyl]-4-oxopiperidin-3-yl]methyl]carbamate?
tert-butyl N-[[1-[2-(7-fluoro-2-oxoquinoxalin-1-yl)ethyl]-4-oxopiperidin-3-yl]methyl]carbamate has a molecular weight of 418.47 g/mol, XLogP of 1.95, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[1-[2-(7-fluoro-2-oxoquinoxalin-1-yl)ethyl]-4-oxopiperidin-3-yl]methyl]carbamate is sourced from PubChem (CID 91469554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).