7-fluoro-6-hydrazinyl-4-prop-2-ynyl-1,4-benzoxazin-3-one;7-fluoro-6-[5-methyl-6-oxo-4-(trifluoromethyl)pyridazin-1-yl]-4-prop-2-ynyl-1,4-benzoxazin-3-one

C28H21F5N6O5 — CID 158711140

IUPAC7-fluoro-6-hydrazinyl-4-prop-2-ynyl-1,4-benzoxazin-3-one;7-fluoro-6-[5-methyl-6-oxo-4-(trifluoromethyl)pyridazin-1-yl]-4-prop-2-ynyl-1,4-benzoxazin-3-one
SMILESC#CCN1C(=O)COc2cc(F)c(-n3ncc(C(F)(F)F)c(C)c3=O)cc21.C#CCN1C(=O)COc2cc(F)c(NN)cc21
InChIInChI=1S/C17H11F4N3O3.C11H10FN3O2/c1-3-4-23-13-6-12(11(18)5-14(13)27-8-15(23)25)24-16(26)9(2)10(7-22-24)17(19,20)21;1-2-3-15-9-5-8(14-13)7(12)4-10(9)17-6-11(15)16/h1,5-7H,4,8H2,2H3;1,4-5,14H,3,6,13H2
InChIKeyIISRALRTZAOOEM-UHFFFAOYSA-N
MW616.50 g/mol
LogP2.53
Rot. Bonds4

About 7-fluoro-6-hydrazinyl-4-prop-2-ynyl-1,4-benzoxazin-3-one;7-fluoro-6-[5-methyl-6-oxo-4-(trifluoromethyl)pyridazin-1-yl]-4-prop-2-ynyl-1,4-benzoxazin-3-one

7-fluoro-6-hydrazinyl-4-prop-2-ynyl-1,4-benzoxazin-3-one;7-fluoro-6-[5-methyl-6-oxo-4-(trifluoromethyl)pyridazin-1-yl]-4-prop-2-ynyl-1,4-benzoxazin-3-one (PubChem CID 158711140) has the molecular formula C28H21F5N6O5 and a molecular weight of 616.50 g/mol. Its IUPAC name is 7-fluoro-6-hydrazinyl-4-prop-2-ynyl-1,4-benzoxazin-3-one;7-fluoro-6-[5-methyl-6-oxo-4-(trifluoromethyl)pyridazin-1-yl]-4-prop-2-ynyl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name7-fluoro-6-hydrazinyl-4-prop-2-ynyl-1,4-benzoxazin-3-one;7-fluoro-6-[5-methyl-6-oxo-4-(trifluoromethyl)pyridazin-1-yl]-4-prop-2-ynyl-1,4-benzoxazin-3-one
PubChem CID158711140
Molecular FormulaC28H21F5N6O5
Molecular Weight616.50 g/mol
Exact Mass616.15
IUPAC Name7-fluoro-6-hydrazinyl-4-prop-2-ynyl-1,4-benzoxazin-3-one;7-fluoro-6-[5-methyl-6-oxo-4-(trifluoromethyl)pyridazin-1-yl]-4-prop-2-ynyl-1,4-benzoxazin-3-one
SMILESC#CCN1C(=O)COc2cc(F)c(-n3ncc(C(F)(F)F)c(C)c3=O)cc21.C#CCN1C(=O)COc2cc(F)c(NN)cc21
InChIInChI=1S/C17H11F4N3O3.C11H10FN3O2/c1-3-4-23-13-6-12(11(18)5-14(13)27-8-15(23)25)24-16(26)9(2)10(7-22-24)17(19,20)21;1-2-3-15-9-5-8(14-13)7(12)4-10(9)17-6-11(15)16/h1,5-7H,4,8H2,2H3;1,4-5,14H,3,6,13H2
InChIKeyIISRALRTZAOOEM-UHFFFAOYSA-N
XLogP2.53
TPSA132.02 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500616.50
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-fluoro-6-hydrazinyl-4-prop-2-ynyl-1,4-benzoxazin-3-one;7-fluoro-6-[5-methyl-6-oxo-4-(trifluoromethyl)pyridazin-1-yl]-4-prop-2-ynyl-1,4-benzoxazin-3-one?
The IUPAC name of 7-fluoro-6-hydrazinyl-4-prop-2-ynyl-1,4-benzoxazin-3-one;7-fluoro-6-[5-methyl-6-oxo-4-(trifluoromethyl)pyridazin-1-yl]-4-prop-2-ynyl-1,4-benzoxazin-3-one (CID 158711140) is 7-fluoro-6-hydrazinyl-4-prop-2-ynyl-1,4-benzoxazin-3-one;7-fluoro-6-[5-methyl-6-oxo-4-(trifluoromethyl)pyridazin-1-yl]-4-prop-2-ynyl-1,4-benzoxazin-3-one.
What is the SMILES notation for 7-fluoro-6-hydrazinyl-4-prop-2-ynyl-1,4-benzoxazin-3-one;7-fluoro-6-[5-methyl-6-oxo-4-(trifluoromethyl)pyridazin-1-yl]-4-prop-2-ynyl-1,4-benzoxazin-3-one?
The canonical SMILES for 7-fluoro-6-hydrazinyl-4-prop-2-ynyl-1,4-benzoxazin-3-one;7-fluoro-6-[5-methyl-6-oxo-4-(trifluoromethyl)pyridazin-1-yl]-4-prop-2-ynyl-1,4-benzoxazin-3-one is C#CCN1C(=O)COc2cc(F)c(-n3ncc(C(F)(F)F)c(C)c3=O)cc21.C#CCN1C(=O)COc2cc(F)c(NN)cc21.
What is the InChIKey of 7-fluoro-6-hydrazinyl-4-prop-2-ynyl-1,4-benzoxazin-3-one;7-fluoro-6-[5-methyl-6-oxo-4-(trifluoromethyl)pyridazin-1-yl]-4-prop-2-ynyl-1,4-benzoxazin-3-one?
The InChIKey is IISRALRTZAOOEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F4N3O3.C11H10FN3O2/c1-3-4-23-13-6-12(11(18)5-14(13)27-8-15(23)25)24-16(26)9(2)10(7-22-24)17(19,20)21;1-2-3-15-9-5-8(14-13)7(12)4-10(9)17-6-11(15)16/h1,5-7H,4,8H2,2H3;1,4-5,14H,3,6,13H2.
What are the key properties of 7-fluoro-6-hydrazinyl-4-prop-2-ynyl-1,4-benzoxazin-3-one;7-fluoro-6-[5-methyl-6-oxo-4-(trifluoromethyl)pyridazin-1-yl]-4-prop-2-ynyl-1,4-benzoxazin-3-one?
7-fluoro-6-hydrazinyl-4-prop-2-ynyl-1,4-benzoxazin-3-one;7-fluoro-6-[5-methyl-6-oxo-4-(trifluoromethyl)pyridazin-1-yl]-4-prop-2-ynyl-1,4-benzoxazin-3-one has a molecular weight of 616.50 g/mol, XLogP of 2.53, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-6-hydrazinyl-4-prop-2-ynyl-1,4-benzoxazin-3-one;7-fluoro-6-[5-methyl-6-oxo-4-(trifluoromethyl)pyridazin-1-yl]-4-prop-2-ynyl-1,4-benzoxazin-3-one is sourced from PubChem (CID 158711140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).