N-[(5S)-5-amino-6-(3,3-difluoroazetidin-1-yl)-6-oxohexyl]-6,7-difluoroquinoxaline-2-carboxamide

C18H19F4N5O2 — CID 59988064

IUPACN-[(5S)-5-amino-6-(3,3-difluoroazetidin-1-yl)-6-oxohexyl]-6,7-difluoroquinoxaline-2-carboxamide
SMILESN[C@@H](CCCCNC(=O)c1cnc2cc(F)c(F)cc2n1)C(=O)N1CC(F)(F)C1
InChIInChI=1S/C18H19F4N5O2/c19-10-5-13-14(6-11(10)20)26-15(7-25-13)16(28)24-4-2-1-3-12(23)17(29)27-8-18(21,22)9-27/h5-7,12H,1-4,8-9,23H2,(H,24,28)/t12-/m0/s1
InChIKeyGCCNOTMNSUFTKO-LBPRGKRZSA-N
MW413.38 g/mol
LogP1.61
Rot. Bonds7

About N-[(5S)-5-amino-6-(3,3-difluoroazetidin-1-yl)-6-oxohexyl]-6,7-difluoroquinoxaline-2-carboxamide

N-[(5S)-5-amino-6-(3,3-difluoroazetidin-1-yl)-6-oxohexyl]-6,7-difluoroquinoxaline-2-carboxamide (PubChem CID 59988064) has the molecular formula C18H19F4N5O2 and a molecular weight of 413.38 g/mol. Its IUPAC name is N-[(5S)-5-amino-6-(3,3-difluoroazetidin-1-yl)-6-oxohexyl]-6,7-difluoroquinoxaline-2-carboxamide.

Molecular Properties

Compound NameN-[(5S)-5-amino-6-(3,3-difluoroazetidin-1-yl)-6-oxohexyl]-6,7-difluoroquinoxaline-2-carboxamide
PubChem CID59988064
Molecular FormulaC18H19F4N5O2
Molecular Weight413.38 g/mol
Exact Mass413.15
IUPAC NameN-[(5S)-5-amino-6-(3,3-difluoroazetidin-1-yl)-6-oxohexyl]-6,7-difluoroquinoxaline-2-carboxamide
SMILESN[C@@H](CCCCNC(=O)c1cnc2cc(F)c(F)cc2n1)C(=O)N1CC(F)(F)C1
InChIInChI=1S/C18H19F4N5O2/c19-10-5-13-14(6-11(10)20)26-15(7-25-13)16(28)24-4-2-1-3-12(23)17(29)27-8-18(21,22)9-27/h5-7,12H,1-4,8-9,23H2,(H,24,28)/t12-/m0/s1
InChIKeyGCCNOTMNSUFTKO-LBPRGKRZSA-N
XLogP1.61
TPSA101.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.38
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(5S)-5-amino-6-(3,3-difluoroazetidin-1-yl)-6-oxohexyl]-6,7-difluoroquinoxaline-2-carboxamide?
The IUPAC name of N-[(5S)-5-amino-6-(3,3-difluoroazetidin-1-yl)-6-oxohexyl]-6,7-difluoroquinoxaline-2-carboxamide (CID 59988064) is N-[(5S)-5-amino-6-(3,3-difluoroazetidin-1-yl)-6-oxohexyl]-6,7-difluoroquinoxaline-2-carboxamide.
What is the SMILES notation for N-[(5S)-5-amino-6-(3,3-difluoroazetidin-1-yl)-6-oxohexyl]-6,7-difluoroquinoxaline-2-carboxamide?
The canonical SMILES for N-[(5S)-5-amino-6-(3,3-difluoroazetidin-1-yl)-6-oxohexyl]-6,7-difluoroquinoxaline-2-carboxamide is N[C@@H](CCCCNC(=O)c1cnc2cc(F)c(F)cc2n1)C(=O)N1CC(F)(F)C1.
What is the InChIKey of N-[(5S)-5-amino-6-(3,3-difluoroazetidin-1-yl)-6-oxohexyl]-6,7-difluoroquinoxaline-2-carboxamide?
The InChIKey is GCCNOTMNSUFTKO-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H19F4N5O2/c19-10-5-13-14(6-11(10)20)26-15(7-25-13)16(28)24-4-2-1-3-12(23)17(29)27-8-18(21,22)9-27/h5-7,12H,1-4,8-9,23H2,(H,24,28)/t12-/m0/s1.
What are the key properties of N-[(5S)-5-amino-6-(3,3-difluoroazetidin-1-yl)-6-oxohexyl]-6,7-difluoroquinoxaline-2-carboxamide?
N-[(5S)-5-amino-6-(3,3-difluoroazetidin-1-yl)-6-oxohexyl]-6,7-difluoroquinoxaline-2-carboxamide has a molecular weight of 413.38 g/mol, XLogP of 1.61, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5S)-5-amino-6-(3,3-difluoroazetidin-1-yl)-6-oxohexyl]-6,7-difluoroquinoxaline-2-carboxamide is sourced from PubChem (CID 59988064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).