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

C18H21F2N5O2 — CID 59988071

IUPACN-[(5S)-5-amino-6-(3,3-difluoroazetidin-1-yl)-6-oxohexyl]quinoxaline-2-carboxamide
SMILESN[C@@H](CCCCNC(=O)c1cnc2ccccc2n1)C(=O)N1CC(F)(F)C1
InChIInChI=1S/C18H21F2N5O2/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)/t12-/m0/s1
InChIKeyBSRUTMJGHRIMRS-LBPRGKRZSA-N
MW377.40 g/mol
LogP1.33
Rot. Bonds7

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

N-[(5S)-5-amino-6-(3,3-difluoroazetidin-1-yl)-6-oxohexyl]quinoxaline-2-carboxamide (PubChem CID 59988071) has the molecular formula C18H21F2N5O2 and a molecular weight of 377.40 g/mol. Its IUPAC name is N-[(5S)-5-amino-6-(3,3-difluoroazetidin-1-yl)-6-oxohexyl]quinoxaline-2-carboxamide.

Molecular Properties

Compound NameN-[(5S)-5-amino-6-(3,3-difluoroazetidin-1-yl)-6-oxohexyl]quinoxaline-2-carboxamide
PubChem CID59988071
Molecular FormulaC18H21F2N5O2
Molecular Weight377.40 g/mol
Exact Mass377.17
IUPAC NameN-[(5S)-5-amino-6-(3,3-difluoroazetidin-1-yl)-6-oxohexyl]quinoxaline-2-carboxamide
SMILESN[C@@H](CCCCNC(=O)c1cnc2ccccc2n1)C(=O)N1CC(F)(F)C1
InChIInChI=1S/C18H21F2N5O2/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)/t12-/m0/s1
InChIKeyBSRUTMJGHRIMRS-LBPRGKRZSA-N
XLogP1.33
TPSA101.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.40
LogP ≤ 51.33
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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Related Compounds

N-[(5S)-5-amino-6-(3,3-difluoroazetidin-1-yl)-6-oxohexyl]quinoxaline-2-carboxamide;hydrochloride
CID 131737938
N-[5-amino-6-oxo-6-(3,3,4,4-tetrafluoropyrrolidin-1-yl)hexyl]quinoxaline-2-carboxamide
CID 72994390
N-[(5S)-5-amino-6-(3,3-difluoroazetidin-1-yl)-6-oxohexyl]-6,7-difluoroquinoxaline-2-carboxamide
CID 59988064
N-[(5S)-5-amino-6-oxo-6-(3,3,4,4-tetrafluoropyrrolidin-1-yl)hexyl]-3-methoxyquinoxaline-2-carboxamide
CID 90738992
2-amino-4-(quinoxaline-2-carbonylamino)butanoic acid
CID 67154830
N-(4-phenylbutyl)quinoxaline-2-carboxamide
CID 22136414
N-(2-aminopropyl)quinoxaline-2-carboxamide
CID 107356511
N-[(5S)-5-amino-6-(3-methylazetidin-1-yl)-6-oxohexyl]-3-methylquinoxaline-2-carboxamide
CID 143006324
N-(3,3-diphenylpropyl)quinoxaline-2-carboxamide
CID 7536893
(2S)-2-amino-3-(quinoxaline-2-carbonylamino)propanoic acid
CID 67154498
N-(2-amino-3-methylbutyl)quinoxaline-2-carboxamide
CID 103807153
N-[(5S)-5-amino-6-oxo-6-(3,3,4,4-tetrafluoropyrrolidin-1-yl)hexyl]-2-phenoxyacetamide;hydrochloride
CID 86596629

Frequently Asked Questions

What is the IUPAC name of N-[(5S)-5-amino-6-(3,3-difluoroazetidin-1-yl)-6-oxohexyl]quinoxaline-2-carboxamide?
The IUPAC name of N-[(5S)-5-amino-6-(3,3-difluoroazetidin-1-yl)-6-oxohexyl]quinoxaline-2-carboxamide (CID 59988071) is N-[(5S)-5-amino-6-(3,3-difluoroazetidin-1-yl)-6-oxohexyl]quinoxaline-2-carboxamide.
What is the SMILES notation for N-[(5S)-5-amino-6-(3,3-difluoroazetidin-1-yl)-6-oxohexyl]quinoxaline-2-carboxamide?
The canonical SMILES for N-[(5S)-5-amino-6-(3,3-difluoroazetidin-1-yl)-6-oxohexyl]quinoxaline-2-carboxamide is 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?
The InChIKey is BSRUTMJGHRIMRS-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H21F2N5O2/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)/t12-/m0/s1.
What are the key properties of N-[(5S)-5-amino-6-(3,3-difluoroazetidin-1-yl)-6-oxohexyl]quinoxaline-2-carboxamide?
N-[(5S)-5-amino-6-(3,3-difluoroazetidin-1-yl)-6-oxohexyl]quinoxaline-2-carboxamide has a molecular weight of 377.40 g/mol, XLogP of 1.33, 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 is sourced from PubChem (CID 59988071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).