tert-butyl (3S)-3-[7-(2-cyano-3,6-difluorophenoxy)quinoxalin-2-yl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate

C28H28F2N4O4 — CID 166168378

IUPACtert-butyl (3S)-3-[7-(2-cyano-3,6-difluorophenoxy)quinoxalin-2-yl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)C[C@@H](c1cnc3ccc(Oc4c(F)ccc(F)c4C#N)cc3n1)CO2
InChIInChI=1S/C28H28F2N4O4/c1-27(2,3)38-26(35)34-10-8-28(9-11-34)13-17(16-36-28)24-15-32-22-7-4-18(12-23(22)33-24)37-25-19(14-31)20(29)5-6-21(25)30/h4-7,12,15,17H,8-11,13,16H2,1-3H3/t17-/m1/s1
InChIKeyMOHNEBSEZKUAHK-QGZVFWFLSA-N
MW522.55 g/mol
LogP5.85
Rot. Bonds3

About tert-butyl (3S)-3-[7-(2-cyano-3,6-difluorophenoxy)quinoxalin-2-yl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate

tert-butyl (3S)-3-[7-(2-cyano-3,6-difluorophenoxy)quinoxalin-2-yl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate (PubChem CID 166168378) has the molecular formula C28H28F2N4O4 and a molecular weight of 522.55 g/mol. Its IUPAC name is tert-butyl (3S)-3-[7-(2-cyano-3,6-difluorophenoxy)quinoxalin-2-yl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[7-(2-cyano-3,6-difluorophenoxy)quinoxalin-2-yl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
PubChem CID166168378
Molecular FormulaC28H28F2N4O4
Molecular Weight522.55 g/mol
Exact Mass522.21
IUPAC Nametert-butyl (3S)-3-[7-(2-cyano-3,6-difluorophenoxy)quinoxalin-2-yl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)C[C@@H](c1cnc3ccc(Oc4c(F)ccc(F)c4C#N)cc3n1)CO2
InChIInChI=1S/C28H28F2N4O4/c1-27(2,3)38-26(35)34-10-8-28(9-11-34)13-17(16-36-28)24-15-32-22-7-4-18(12-23(22)33-24)37-25-19(14-31)20(29)5-6-21(25)30/h4-7,12,15,17H,8-11,13,16H2,1-3H3/t17-/m1/s1
InChIKeyMOHNEBSEZKUAHK-QGZVFWFLSA-N
XLogP5.85
TPSA97.57 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.55
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze tert-butyl (3S)-3-[7-(2-cyano-3,6-difluorophenoxy)quinoxalin-2-yl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate 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 (3S)-3-[7-(2-cyano-3,6-difluorophenoxy)quinoxalin-2-yl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[7-(2-cyano-3,6-difluorophenoxy)quinoxalin-2-yl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate (CID 166168378) is tert-butyl (3S)-3-[7-(2-cyano-3,6-difluorophenoxy)quinoxalin-2-yl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[7-(2-cyano-3,6-difluorophenoxy)quinoxalin-2-yl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[7-(2-cyano-3,6-difluorophenoxy)quinoxalin-2-yl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate is CC(C)(C)OC(=O)N1CCC2(CC1)C[C@@H](c1cnc3ccc(Oc4c(F)ccc(F)c4C#N)cc3n1)CO2.
What is the InChIKey of tert-butyl (3S)-3-[7-(2-cyano-3,6-difluorophenoxy)quinoxalin-2-yl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate?
The InChIKey is MOHNEBSEZKUAHK-QGZVFWFLSA-N. The full InChI is InChI=1S/C28H28F2N4O4/c1-27(2,3)38-26(35)34-10-8-28(9-11-34)13-17(16-36-28)24-15-32-22-7-4-18(12-23(22)33-24)37-25-19(14-31)20(29)5-6-21(25)30/h4-7,12,15,17H,8-11,13,16H2,1-3H3/t17-/m1/s1.
What are the key properties of tert-butyl (3S)-3-[7-(2-cyano-3,6-difluorophenoxy)quinoxalin-2-yl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate?
tert-butyl (3S)-3-[7-(2-cyano-3,6-difluorophenoxy)quinoxalin-2-yl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate has a molecular weight of 522.55 g/mol, XLogP of 5.85, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[7-(2-cyano-3,6-difluorophenoxy)quinoxalin-2-yl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate is sourced from PubChem (CID 166168378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).