hydroxylamine;8-hydroxy-7-[(3Z)-4,4,4-trifluoro-3-hydroxyiminobutanoyl]-5H-pyrido[2,3-b]pyrazin-6-one;8-hydroxy-7-[(Z)-4,4,4-trifluoro-1-hydroxy-3-oxobut-1-enyl]-5H-pyrido[2,3-b]pyrazin-6-one;hydrochloride

C22H17ClF6N8O9 — CID 172958278

IUPAChydroxylamine;8-hydroxy-7-[(3Z)-4,4,4-trifluoro-3-hydroxyiminobutanoyl]-5H-pyrido[2,3-b]pyrazin-6-one;8-hydroxy-7-[(Z)-4,4,4-trifluoro-1-hydroxy-3-oxobut-1-enyl]-5H-pyrido[2,3-b]pyrazin-6-one;hydrochloride
SMILESCl.NO.O=C(/C=C(\O)c1c(O)c2nccnc2[nH]c1=O)C(F)(F)F.O=C(C/C(=N/O)C(F)(F)F)c1c(O)c2nccnc2[nH]c1=O
InChIInChI=1S/C11H7F3N4O4.C11H6F3N3O4.ClH.H3NO/c12-11(13,14)5(18-22)3-4(19)6-8(20)7-9(17-10(6)21)16-2-1-15-7;12-11(13,14)5(19)3-4(18)6-8(20)7-9(17-10(6)21)16-2-1-15-7;;1-2/h1-2,22H,3H2,(H2,16,17,20,21);1-3,18H,(H2,16,17,20,21);1H;2H,1H2/b18-5-;4-3-;;
InChIKeyTXHWJGZKQGVRMH-BDVHOTDHSA-N
MW686.87 g/mol
LogP1.80
Rot. Bonds5

About hydroxylamine;8-hydroxy-7-[(3Z)-4,4,4-trifluoro-3-hydroxyiminobutanoyl]-5H-pyrido[2,3-b]pyrazin-6-one;8-hydroxy-7-[(Z)-4,4,4-trifluoro-1-hydroxy-3-oxobut-1-enyl]-5H-pyrido[2,3-b]pyrazin-6-one;hydrochloride

hydroxylamine;8-hydroxy-7-[(3Z)-4,4,4-trifluoro-3-hydroxyiminobutanoyl]-5H-pyrido[2,3-b]pyrazin-6-one;8-hydroxy-7-[(Z)-4,4,4-trifluoro-1-hydroxy-3-oxobut-1-enyl]-5H-pyrido[2,3-b]pyrazin-6-one;hydrochloride (PubChem CID 172958278) has the molecular formula C22H17ClF6N8O9 and a molecular weight of 686.87 g/mol. Its IUPAC name is hydroxylamine;8-hydroxy-7-[(3Z)-4,4,4-trifluoro-3-hydroxyiminobutanoyl]-5H-pyrido[2,3-b]pyrazin-6-one;8-hydroxy-7-[(Z)-4,4,4-trifluoro-1-hydroxy-3-oxobut-1-enyl]-5H-pyrido[2,3-b]pyrazin-6-one;hydrochloride.

Molecular Properties

Compound Namehydroxylamine;8-hydroxy-7-[(3Z)-4,4,4-trifluoro-3-hydroxyiminobutanoyl]-5H-pyrido[2,3-b]pyrazin-6-one;8-hydroxy-7-[(Z)-4,4,4-trifluoro-1-hydroxy-3-oxobut-1-enyl]-5H-pyrido[2,3-b]pyrazin-6-one;hydrochloride
PubChem CID172958278
Molecular FormulaC22H17ClF6N8O9
Molecular Weight686.87 g/mol
Exact Mass686.07
IUPAC Namehydroxylamine;8-hydroxy-7-[(3Z)-4,4,4-trifluoro-3-hydroxyiminobutanoyl]-5H-pyrido[2,3-b]pyrazin-6-one;8-hydroxy-7-[(Z)-4,4,4-trifluoro-1-hydroxy-3-oxobut-1-enyl]-5H-pyrido[2,3-b]pyrazin-6-one;hydrochloride
SMILESCl.NO.O=C(/C=C(\O)c1c(O)c2nccnc2[nH]c1=O)C(F)(F)F.O=C(C/C(=N/O)C(F)(F)F)c1c(O)c2nccnc2[nH]c1=O
InChIInChI=1S/C11H7F3N4O4.C11H6F3N3O4.ClH.H3NO/c12-11(13,14)5(18-22)3-4(19)6-8(20)7-9(17-10(6)21)16-2-1-15-7;12-11(13,14)5(19)3-4(18)6-8(20)7-9(17-10(6)21)16-2-1-15-7;;1-2/h1-2,22H,3H2,(H2,16,17,20,21);1-3,18H,(H2,16,17,20,21);1H;2H,1H2/b18-5-;4-3-;;
InChIKeyTXHWJGZKQGVRMH-BDVHOTDHSA-N
XLogP1.80
TPSA290.95 Ų
H-Bond Donors8
H-Bond Acceptors15
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500686.87
LogP ≤ 51.80
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze hydroxylamine;8-hydroxy-7-[(3Z)-4,4,4-trifluoro-3-hydroxyiminobutanoyl]-5H-pyrido[2,3-b]pyrazin-6-one;8-hydroxy-7-[(Z)-4,4,4-trifluoro-1-hydroxy-3-oxobut-1-enyl]-5H-pyrido[2,3-b]pyrazin-6-one;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of hydroxylamine;8-hydroxy-7-[(3Z)-4,4,4-trifluoro-3-hydroxyiminobutanoyl]-5H-pyrido[2,3-b]pyrazin-6-one;8-hydroxy-7-[(Z)-4,4,4-trifluoro-1-hydroxy-3-oxobut-1-enyl]-5H-pyrido[2,3-b]pyrazin-6-one;hydrochloride?
The IUPAC name of hydroxylamine;8-hydroxy-7-[(3Z)-4,4,4-trifluoro-3-hydroxyiminobutanoyl]-5H-pyrido[2,3-b]pyrazin-6-one;8-hydroxy-7-[(Z)-4,4,4-trifluoro-1-hydroxy-3-oxobut-1-enyl]-5H-pyrido[2,3-b]pyrazin-6-one;hydrochloride (CID 172958278) is hydroxylamine;8-hydroxy-7-[(3Z)-4,4,4-trifluoro-3-hydroxyiminobutanoyl]-5H-pyrido[2,3-b]pyrazin-6-one;8-hydroxy-7-[(Z)-4,4,4-trifluoro-1-hydroxy-3-oxobut-1-enyl]-5H-pyrido[2,3-b]pyrazin-6-one;hydrochloride.
What is the SMILES notation for hydroxylamine;8-hydroxy-7-[(3Z)-4,4,4-trifluoro-3-hydroxyiminobutanoyl]-5H-pyrido[2,3-b]pyrazin-6-one;8-hydroxy-7-[(Z)-4,4,4-trifluoro-1-hydroxy-3-oxobut-1-enyl]-5H-pyrido[2,3-b]pyrazin-6-one;hydrochloride?
The canonical SMILES for hydroxylamine;8-hydroxy-7-[(3Z)-4,4,4-trifluoro-3-hydroxyiminobutanoyl]-5H-pyrido[2,3-b]pyrazin-6-one;8-hydroxy-7-[(Z)-4,4,4-trifluoro-1-hydroxy-3-oxobut-1-enyl]-5H-pyrido[2,3-b]pyrazin-6-one;hydrochloride is Cl.NO.O=C(/C=C(\O)c1c(O)c2nccnc2[nH]c1=O)C(F)(F)F.O=C(C/C(=N/O)C(F)(F)F)c1c(O)c2nccnc2[nH]c1=O.
What is the InChIKey of hydroxylamine;8-hydroxy-7-[(3Z)-4,4,4-trifluoro-3-hydroxyiminobutanoyl]-5H-pyrido[2,3-b]pyrazin-6-one;8-hydroxy-7-[(Z)-4,4,4-trifluoro-1-hydroxy-3-oxobut-1-enyl]-5H-pyrido[2,3-b]pyrazin-6-one;hydrochloride?
The InChIKey is TXHWJGZKQGVRMH-BDVHOTDHSA-N. The full InChI is InChI=1S/C11H7F3N4O4.C11H6F3N3O4.ClH.H3NO/c12-11(13,14)5(18-22)3-4(19)6-8(20)7-9(17-10(6)21)16-2-1-15-7;12-11(13,14)5(19)3-4(18)6-8(20)7-9(17-10(6)21)16-2-1-15-7;;1-2/h1-2,22H,3H2,(H2,16,17,20,21);1-3,18H,(H2,16,17,20,21);1H;2H,1H2/b18-5-;4-3-;;.
What are the key properties of hydroxylamine;8-hydroxy-7-[(3Z)-4,4,4-trifluoro-3-hydroxyiminobutanoyl]-5H-pyrido[2,3-b]pyrazin-6-one;8-hydroxy-7-[(Z)-4,4,4-trifluoro-1-hydroxy-3-oxobut-1-enyl]-5H-pyrido[2,3-b]pyrazin-6-one;hydrochloride?
hydroxylamine;8-hydroxy-7-[(3Z)-4,4,4-trifluoro-3-hydroxyiminobutanoyl]-5H-pyrido[2,3-b]pyrazin-6-one;8-hydroxy-7-[(Z)-4,4,4-trifluoro-1-hydroxy-3-oxobut-1-enyl]-5H-pyrido[2,3-b]pyrazin-6-one;hydrochloride has a molecular weight of 686.87 g/mol, XLogP of 1.80, 5 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for hydroxylamine;8-hydroxy-7-[(3Z)-4,4,4-trifluoro-3-hydroxyiminobutanoyl]-5H-pyrido[2,3-b]pyrazin-6-one;8-hydroxy-7-[(Z)-4,4,4-trifluoro-1-hydroxy-3-oxobut-1-enyl]-5H-pyrido[2,3-b]pyrazin-6-one;hydrochloride is sourced from PubChem (CID 172958278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).