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

C16H9F4N3O3 — CID 22508456

IUPAC7-fluoro-6-[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)cc3=O)cc21
InChIInChI=1S/C16H9F4N3O3/c1-2-3-22-12-6-11(10(17)5-13(12)26-8-15(22)25)23-14(24)4-9(7-21-23)16(18,19)20/h1,4-7H,3,8H2
InChIKeyMRRVJJIKKXMIKV-UHFFFAOYSA-N
MW367.26 g/mol
LogP1.75
Rot. Bonds2

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

7-fluoro-6-[6-oxo-4-(trifluoromethyl)pyridazin-1-yl]-4-prop-2-ynyl-1,4-benzoxazin-3-one (PubChem CID 22508456) has the molecular formula C16H9F4N3O3 and a molecular weight of 367.26 g/mol. Its IUPAC name is 7-fluoro-6-[6-oxo-4-(trifluoromethyl)pyridazin-1-yl]-4-prop-2-ynyl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name7-fluoro-6-[6-oxo-4-(trifluoromethyl)pyridazin-1-yl]-4-prop-2-ynyl-1,4-benzoxazin-3-one
PubChem CID22508456
Molecular FormulaC16H9F4N3O3
Molecular Weight367.26 g/mol
Exact Mass367.06
IUPAC Name7-fluoro-6-[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)cc3=O)cc21
InChIInChI=1S/C16H9F4N3O3/c1-2-3-22-12-6-11(10(17)5-13(12)26-8-15(22)25)23-14(24)4-9(7-21-23)16(18,19)20/h1,4-7H,3,8H2
InChIKeyMRRVJJIKKXMIKV-UHFFFAOYSA-N
XLogP1.75
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.26
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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
6-(3,5-dimethylpyrazol-1-yl)-7-fluoro-4-prop-2-ynyl-1,4-benzoxazin-3-one
CID 14499377
1-amino-3-(7-fluoro-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 19023220
6-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-7-fluoro-4-prop-2-ynyl-1,4-benzoxazin-3-one
CID 19436767
3-(7-fluoro-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)-1,5,6-trimethylpyrimidine-2,4-dione
CID 19745829
2,2,7-trifluoro-6-[5-methyl-6-oxo-4-(trifluoromethyl)pyridazin-1-yl]-4-prop-2-ynyl-1,4-benzoxazin-3-one
CID 56933439
6-(1,3-dihydroxy-4,5-dihydroisoindol-2-yl)-7-fluoro-4-prop-2-ynyl-1,4-benzoxazin-3-one
CID 54119898
2-[7-fluoro-3-oxo-4-(2-oxopropyl)-1,4-benzoxazin-6-yl]-4-methyl-1,2,4-triazine-3,5-dione
CID 56689118
7-fluoro-4-prop-2-ynyl-6-(1,4,5-trimethylpyrazol-3-yl)-1,4-benzoxazin-3-one
CID 57027432
5-amino-1-tert-butyl-N-(7-fluoro-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)pyrazole-4-carboxamide
CID 174996955
2-(7-fluoro-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)-4-nitroisoindole-1,3-dione
CID 11596362
O-ethyl N-(7-fluoro-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)carbamothioate
CID 59940612

Frequently Asked Questions

What is the IUPAC name of 7-fluoro-6-[6-oxo-4-(trifluoromethyl)pyridazin-1-yl]-4-prop-2-ynyl-1,4-benzoxazin-3-one?
The IUPAC name of 7-fluoro-6-[6-oxo-4-(trifluoromethyl)pyridazin-1-yl]-4-prop-2-ynyl-1,4-benzoxazin-3-one (CID 22508456) is 7-fluoro-6-[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-[6-oxo-4-(trifluoromethyl)pyridazin-1-yl]-4-prop-2-ynyl-1,4-benzoxazin-3-one?
The canonical SMILES for 7-fluoro-6-[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)cc3=O)cc21.
What is the InChIKey of 7-fluoro-6-[6-oxo-4-(trifluoromethyl)pyridazin-1-yl]-4-prop-2-ynyl-1,4-benzoxazin-3-one?
The InChIKey is MRRVJJIKKXMIKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9F4N3O3/c1-2-3-22-12-6-11(10(17)5-13(12)26-8-15(22)25)23-14(24)4-9(7-21-23)16(18,19)20/h1,4-7H,3,8H2.
What are the key properties of 7-fluoro-6-[6-oxo-4-(trifluoromethyl)pyridazin-1-yl]-4-prop-2-ynyl-1,4-benzoxazin-3-one?
7-fluoro-6-[6-oxo-4-(trifluoromethyl)pyridazin-1-yl]-4-prop-2-ynyl-1,4-benzoxazin-3-one has a molecular weight of 367.26 g/mol, XLogP of 1.75, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-6-[6-oxo-4-(trifluoromethyl)pyridazin-1-yl]-4-prop-2-ynyl-1,4-benzoxazin-3-one is sourced from PubChem (CID 22508456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).