N-[(5S)-5-amino-6-oxo-6-(3,3,4,4-tetrafluoropyrrolidin-1-yl)hexyl]-3-methoxyquinoxaline-2-carboxamide

C20H23F4N5O3 — CID 90738992

IUPACN-[(5S)-5-amino-6-oxo-6-(3,3,4,4-tetrafluoropyrrolidin-1-yl)hexyl]-3-methoxyquinoxaline-2-carboxamide
SMILESCOc1nc2ccccc2nc1C(=O)NCCCC[C@H](N)C(=O)N1CC(F)(F)C(F)(F)C1
InChIInChI=1S/C20H23F4N5O3/c1-32-17-15(27-13-7-2-3-8-14(13)28-17)16(30)26-9-5-4-6-12(25)18(31)29-10-19(21,22)20(23,24)11-29/h2-3,7-8,12H,4-6,9-11,25H2,1H3,(H,26,30)/t12-/m0/s1
InChIKeyQOGGKDNTSDKHGG-LBPRGKRZSA-N
MW457.43 g/mol
LogP1.98
Rot. Bonds8

About N-[(5S)-5-amino-6-oxo-6-(3,3,4,4-tetrafluoropyrrolidin-1-yl)hexyl]-3-methoxyquinoxaline-2-carboxamide

N-[(5S)-5-amino-6-oxo-6-(3,3,4,4-tetrafluoropyrrolidin-1-yl)hexyl]-3-methoxyquinoxaline-2-carboxamide (PubChem CID 90738992) has the molecular formula C20H23F4N5O3 and a molecular weight of 457.43 g/mol. Its IUPAC name is N-[(5S)-5-amino-6-oxo-6-(3,3,4,4-tetrafluoropyrrolidin-1-yl)hexyl]-3-methoxyquinoxaline-2-carboxamide.

Molecular Properties

Compound NameN-[(5S)-5-amino-6-oxo-6-(3,3,4,4-tetrafluoropyrrolidin-1-yl)hexyl]-3-methoxyquinoxaline-2-carboxamide
PubChem CID90738992
Molecular FormulaC20H23F4N5O3
Molecular Weight457.43 g/mol
Exact Mass457.17
IUPAC NameN-[(5S)-5-amino-6-oxo-6-(3,3,4,4-tetrafluoropyrrolidin-1-yl)hexyl]-3-methoxyquinoxaline-2-carboxamide
SMILESCOc1nc2ccccc2nc1C(=O)NCCCC[C@H](N)C(=O)N1CC(F)(F)C(F)(F)C1
InChIInChI=1S/C20H23F4N5O3/c1-32-17-15(27-13-7-2-3-8-14(13)28-17)16(30)26-9-5-4-6-12(25)18(31)29-10-19(21,22)20(23,24)11-29/h2-3,7-8,12H,4-6,9-11,25H2,1H3,(H,26,30)/t12-/m0/s1
InChIKeyQOGGKDNTSDKHGG-LBPRGKRZSA-N
XLogP1.98
TPSA110.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.43
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(5S)-5-amino-6-oxo-6-(3,3,4,4-tetrafluoropyrrolidin-1-yl)hexyl]-3-methoxyquinoxaline-2-carboxamide?
The IUPAC name of N-[(5S)-5-amino-6-oxo-6-(3,3,4,4-tetrafluoropyrrolidin-1-yl)hexyl]-3-methoxyquinoxaline-2-carboxamide (CID 90738992) is N-[(5S)-5-amino-6-oxo-6-(3,3,4,4-tetrafluoropyrrolidin-1-yl)hexyl]-3-methoxyquinoxaline-2-carboxamide.
What is the SMILES notation for N-[(5S)-5-amino-6-oxo-6-(3,3,4,4-tetrafluoropyrrolidin-1-yl)hexyl]-3-methoxyquinoxaline-2-carboxamide?
The canonical SMILES for N-[(5S)-5-amino-6-oxo-6-(3,3,4,4-tetrafluoropyrrolidin-1-yl)hexyl]-3-methoxyquinoxaline-2-carboxamide is COc1nc2ccccc2nc1C(=O)NCCCC[C@H](N)C(=O)N1CC(F)(F)C(F)(F)C1.
What is the InChIKey of N-[(5S)-5-amino-6-oxo-6-(3,3,4,4-tetrafluoropyrrolidin-1-yl)hexyl]-3-methoxyquinoxaline-2-carboxamide?
The InChIKey is QOGGKDNTSDKHGG-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H23F4N5O3/c1-32-17-15(27-13-7-2-3-8-14(13)28-17)16(30)26-9-5-4-6-12(25)18(31)29-10-19(21,22)20(23,24)11-29/h2-3,7-8,12H,4-6,9-11,25H2,1H3,(H,26,30)/t12-/m0/s1.
What are the key properties of N-[(5S)-5-amino-6-oxo-6-(3,3,4,4-tetrafluoropyrrolidin-1-yl)hexyl]-3-methoxyquinoxaline-2-carboxamide?
N-[(5S)-5-amino-6-oxo-6-(3,3,4,4-tetrafluoropyrrolidin-1-yl)hexyl]-3-methoxyquinoxaline-2-carboxamide has a molecular weight of 457.43 g/mol, XLogP of 1.98, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5S)-5-amino-6-oxo-6-(3,3,4,4-tetrafluoropyrrolidin-1-yl)hexyl]-3-methoxyquinoxaline-2-carboxamide is sourced from PubChem (CID 90738992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).