N-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]-7-fluoro-2,3-dimethylquinoxaline-5-carboxamide

C23H24F2N4O2 — CID 95383368

IUPACN-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]-7-fluoro-2,3-dimethylquinoxaline-5-carboxamide
SMILESCc1nc2cc(F)cc(C(=O)Nc3ccc(N4C[C@@H](C)O[C@@H](C)C4)c(F)c3)c2nc1C
InChIInChI=1S/C23H24F2N4O2/c1-12-10-29(11-13(2)31-12)21-6-5-17(9-19(21)25)28-23(30)18-7-16(24)8-20-22(18)27-15(4)14(3)26-20/h5-9,12-13H,10-11H2,1-4H3,(H,28,30)/t12-,13+
InChIKeyHESWIFKIEYEIOD-BETUJISGSA-N
MW426.47 g/mol
LogP4.39
Rot. Bonds3

About N-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]-7-fluoro-2,3-dimethylquinoxaline-5-carboxamide

N-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]-7-fluoro-2,3-dimethylquinoxaline-5-carboxamide (PubChem CID 95383368) has the molecular formula C23H24F2N4O2 and a molecular weight of 426.47 g/mol. Its IUPAC name is N-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]-7-fluoro-2,3-dimethylquinoxaline-5-carboxamide.

Molecular Properties

Compound NameN-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]-7-fluoro-2,3-dimethylquinoxaline-5-carboxamide
PubChem CID95383368
Molecular FormulaC23H24F2N4O2
Molecular Weight426.47 g/mol
Exact Mass426.19
IUPAC NameN-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]-7-fluoro-2,3-dimethylquinoxaline-5-carboxamide
SMILESCc1nc2cc(F)cc(C(=O)Nc3ccc(N4C[C@@H](C)O[C@@H](C)C4)c(F)c3)c2nc1C
InChIInChI=1S/C23H24F2N4O2/c1-12-10-29(11-13(2)31-12)21-6-5-17(9-19(21)25)28-23(30)18-7-16(24)8-20-22(18)27-15(4)14(3)26-20/h5-9,12-13H,10-11H2,1-4H3,(H,28,30)/t12-,13+
InChIKeyHESWIFKIEYEIOD-BETUJISGSA-N
XLogP4.39
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.47
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]-7-fluoro-2,3-dimethylquinoxaline-5-carboxamide?
The IUPAC name of N-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]-7-fluoro-2,3-dimethylquinoxaline-5-carboxamide (CID 95383368) is N-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]-7-fluoro-2,3-dimethylquinoxaline-5-carboxamide.
What is the SMILES notation for N-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]-7-fluoro-2,3-dimethylquinoxaline-5-carboxamide?
The canonical SMILES for N-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]-7-fluoro-2,3-dimethylquinoxaline-5-carboxamide is Cc1nc2cc(F)cc(C(=O)Nc3ccc(N4C[C@@H](C)O[C@@H](C)C4)c(F)c3)c2nc1C.
What is the InChIKey of N-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]-7-fluoro-2,3-dimethylquinoxaline-5-carboxamide?
The InChIKey is HESWIFKIEYEIOD-BETUJISGSA-N. The full InChI is InChI=1S/C23H24F2N4O2/c1-12-10-29(11-13(2)31-12)21-6-5-17(9-19(21)25)28-23(30)18-7-16(24)8-20-22(18)27-15(4)14(3)26-20/h5-9,12-13H,10-11H2,1-4H3,(H,28,30)/t12-,13+.
What are the key properties of N-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]-7-fluoro-2,3-dimethylquinoxaline-5-carboxamide?
N-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]-7-fluoro-2,3-dimethylquinoxaline-5-carboxamide has a molecular weight of 426.47 g/mol, XLogP of 4.39, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]-7-fluoro-2,3-dimethylquinoxaline-5-carboxamide is sourced from PubChem (CID 95383368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).