N-[1-[7-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-3-morpholin-4-ylquinoxalin-5-yl]ethyl]-3,5-difluoroaniline;ethane

C29H39F2N5O2 — CID 145289339

About N-[1-[7-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-3-morpholin-4-ylquinoxalin-5-yl]ethyl]-3,5-difluoroaniline;ethane

N-[1-[7-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-3-morpholin-4-ylquinoxalin-5-yl]ethyl]-3,5-difluoroaniline;ethane (PubChem CID 145289339) has the molecular formula C29H39F2N5O2 and a molecular weight of 527.66 g/mol. Its IUPAC name is N-[1-[7-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-3-morpholin-4-ylquinoxalin-5-yl]ethyl]-3,5-difluoroaniline;ethane.

Molecular Properties

• Compound Name: N-[1-[7-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-3-morpholin-4-ylquinoxalin-5-yl]ethyl]-3,5-difluoroaniline;ethane
• PubChem CID: 145289339
• Molecular Formula: C29H39F2N5O2
• Molecular Weight: 527.66 g/mol
• Exact Mass: 527.31
• IUPAC Name: N-[1-[7-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-3-morpholin-4-ylquinoxalin-5-yl]ethyl]-3,5-difluoroaniline;ethane
• SMILES: CC.CC.CC(Nc1cc(F)cc(F)c1)c1cc(C2=NC(C)(C)CO2)cc2ncc(N3CCOCC3)nc12
• InChI: InChI=1S/C25H27F2N5O2.2C2H6/c1-15(29-19-11-17(26)10-18(27)12-19)20-8-16(24-31-25(2,3)14-34-24)9-21-23(20)30-22(13-28-21)32-4-6-33-7-5-32;2*1-2/h8-13,15,29H,4-7,14H2,1-3H3;2*1-2H3
• InChIKey: NKNHYCOOZLYWSI-UHFFFAOYSA-N
• XLogP: 6.53
• TPSA: 71.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.66
LogP ≤ 5	6.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[1-[7-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-3-morpholin-4-ylquinoxalin-5-yl]ethyl]-3,5-difluoroaniline;ethane?

The IUPAC name of N-[1-[7-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-3-morpholin-4-ylquinoxalin-5-yl]ethyl]-3,5-difluoroaniline;ethane (CID 145289339) is N-[1-[7-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-3-morpholin-4-ylquinoxalin-5-yl]ethyl]-3,5-difluoroaniline;ethane.

What is the SMILES notation for N-[1-[7-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-3-morpholin-4-ylquinoxalin-5-yl]ethyl]-3,5-difluoroaniline;ethane?

The canonical SMILES for N-[1-[7-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-3-morpholin-4-ylquinoxalin-5-yl]ethyl]-3,5-difluoroaniline;ethane is CC.CC.CC(Nc1cc(F)cc(F)c1)c1cc(C2=NC(C)(C)CO2)cc2ncc(N3CCOCC3)nc12.

What is the InChIKey of N-[1-[7-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-3-morpholin-4-ylquinoxalin-5-yl]ethyl]-3,5-difluoroaniline;ethane?

The InChIKey is NKNHYCOOZLYWSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F2N5O2.2C2H6/c1-15(29-19-11-17(26)10-18(27)12-19)20-8-16(24-31-25(2,3)14-34-24)9-21-23(20)30-22(13-28-21)32-4-6-33-7-5-32;2*1-2/h8-13,15,29H,4-7,14H2,1-3H3;2*1-2H3.

What are the key properties of N-[1-[7-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-3-morpholin-4-ylquinoxalin-5-yl]ethyl]-3,5-difluoroaniline;ethane?

N-[1-[7-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-3-morpholin-4-ylquinoxalin-5-yl]ethyl]-3,5-difluoroaniline;ethane has a molecular weight of 527.66 g/mol, XLogP of 6.53, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[7-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-3-morpholin-4-ylquinoxalin-5-yl]ethyl]-3,5-difluoroaniline;ethane is sourced from PubChem (CID 145289339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).