N-[(5S)-5-amino-6-(3,3-difluoroazetidin-1-yl)-6-oxohexyl]quinoxaline-2-carboxamide;hydrochloride

C18H22ClF2N5O2 — CID 131737938

IUPACN-[(5S)-5-amino-6-(3,3-difluoroazetidin-1-yl)-6-oxohexyl]quinoxaline-2-carboxamide;hydrochloride
SMILESCl.N[C@@H](CCCCNC(=O)c1cnc2ccccc2n1)C(=O)N1CC(F)(F)C1
InChIInChI=1S/C18H21F2N5O2.ClH/c19-18(20)10-25(11-18)17(27)12(21)5-3-4-8-22-16(26)15-9-23-13-6-1-2-7-14(13)24-15;/h1-2,6-7,9,12H,3-5,8,10-11,21H2,(H,22,26);1H/t12-;/m0./s1
InChIKeyPBRHJYNBWWMPHO-YDALLXLXSA-N
MW413.86 g/mol
LogP1.76
Rot. Bonds7

About N-[(5S)-5-amino-6-(3,3-difluoroazetidin-1-yl)-6-oxohexyl]quinoxaline-2-carboxamide;hydrochloride

N-[(5S)-5-amino-6-(3,3-difluoroazetidin-1-yl)-6-oxohexyl]quinoxaline-2-carboxamide;hydrochloride (PubChem CID 131737938) has the molecular formula C18H22ClF2N5O2 and a molecular weight of 413.86 g/mol. Its IUPAC name is N-[(5S)-5-amino-6-(3,3-difluoroazetidin-1-yl)-6-oxohexyl]quinoxaline-2-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[(5S)-5-amino-6-(3,3-difluoroazetidin-1-yl)-6-oxohexyl]quinoxaline-2-carboxamide;hydrochloride
PubChem CID131737938
Molecular FormulaC18H22ClF2N5O2
Molecular Weight413.86 g/mol
Exact Mass413.14
IUPAC NameN-[(5S)-5-amino-6-(3,3-difluoroazetidin-1-yl)-6-oxohexyl]quinoxaline-2-carboxamide;hydrochloride
SMILESCl.N[C@@H](CCCCNC(=O)c1cnc2ccccc2n1)C(=O)N1CC(F)(F)C1
InChIInChI=1S/C18H21F2N5O2.ClH/c19-18(20)10-25(11-18)17(27)12(21)5-3-4-8-22-16(26)15-9-23-13-6-1-2-7-14(13)24-15;/h1-2,6-7,9,12H,3-5,8,10-11,21H2,(H,22,26);1H/t12-;/m0./s1
InChIKeyPBRHJYNBWWMPHO-YDALLXLXSA-N
XLogP1.76
TPSA101.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.86
LogP ≤ 51.76
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]quinoxaline-2-carboxamide;hydrochloride?
The IUPAC name of N-[(5S)-5-amino-6-(3,3-difluoroazetidin-1-yl)-6-oxohexyl]quinoxaline-2-carboxamide;hydrochloride (CID 131737938) is N-[(5S)-5-amino-6-(3,3-difluoroazetidin-1-yl)-6-oxohexyl]quinoxaline-2-carboxamide;hydrochloride.
What is the SMILES notation for N-[(5S)-5-amino-6-(3,3-difluoroazetidin-1-yl)-6-oxohexyl]quinoxaline-2-carboxamide;hydrochloride?
The canonical SMILES for N-[(5S)-5-amino-6-(3,3-difluoroazetidin-1-yl)-6-oxohexyl]quinoxaline-2-carboxamide;hydrochloride is Cl.N[C@@H](CCCCNC(=O)c1cnc2ccccc2n1)C(=O)N1CC(F)(F)C1.
What is the InChIKey of N-[(5S)-5-amino-6-(3,3-difluoroazetidin-1-yl)-6-oxohexyl]quinoxaline-2-carboxamide;hydrochloride?
The InChIKey is PBRHJYNBWWMPHO-YDALLXLXSA-N. The full InChI is InChI=1S/C18H21F2N5O2.ClH/c19-18(20)10-25(11-18)17(27)12(21)5-3-4-8-22-16(26)15-9-23-13-6-1-2-7-14(13)24-15;/h1-2,6-7,9,12H,3-5,8,10-11,21H2,(H,22,26);1H/t12-;/m0./s1.
What are the key properties of N-[(5S)-5-amino-6-(3,3-difluoroazetidin-1-yl)-6-oxohexyl]quinoxaline-2-carboxamide;hydrochloride?
N-[(5S)-5-amino-6-(3,3-difluoroazetidin-1-yl)-6-oxohexyl]quinoxaline-2-carboxamide;hydrochloride has a molecular weight of 413.86 g/mol, XLogP of 1.76, 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]quinoxaline-2-carboxamide;hydrochloride is sourced from PubChem (CID 131737938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).