7-fluoro-6-(4-oxo-7-prop-2-enylpyrazolo[5,4-d]triazin-3-yl)-4-prop-2-enyl-1,4-benzoxazin-3-one

C18H15FN6O3 — CID 25138999

IUPAC7-fluoro-6-(4-oxo-7-prop-2-enylpyrazolo[5,4-d]triazin-3-yl)-4-prop-2-enyl-1,4-benzoxazin-3-one
SMILESC=CCN1C(=O)COc2cc(F)c(-n3nnc4c(cnn4CC=C)c3=O)cc21
InChIInChI=1S/C18H15FN6O3/c1-3-5-23-14-8-13(12(19)7-15(14)28-10-16(23)26)25-18(27)11-9-20-24(6-4-2)17(11)21-22-25/h3-4,7-9H,1-2,5-6,10H2
InChIKeyYCMLMPPKHTZPHJ-UHFFFAOYSA-N
MW382.36 g/mol
LogP1.21
Rot. Bonds5

About 7-fluoro-6-(4-oxo-7-prop-2-enylpyrazolo[5,4-d]triazin-3-yl)-4-prop-2-enyl-1,4-benzoxazin-3-one

7-fluoro-6-(4-oxo-7-prop-2-enylpyrazolo[5,4-d]triazin-3-yl)-4-prop-2-enyl-1,4-benzoxazin-3-one (PubChem CID 25138999) has the molecular formula C18H15FN6O3 and a molecular weight of 382.36 g/mol. Its IUPAC name is 7-fluoro-6-(4-oxo-7-prop-2-enylpyrazolo[5,4-d]triazin-3-yl)-4-prop-2-enyl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name7-fluoro-6-(4-oxo-7-prop-2-enylpyrazolo[5,4-d]triazin-3-yl)-4-prop-2-enyl-1,4-benzoxazin-3-one
PubChem CID25138999
Molecular FormulaC18H15FN6O3
Molecular Weight382.36 g/mol
Exact Mass382.12
IUPAC Name7-fluoro-6-(4-oxo-7-prop-2-enylpyrazolo[5,4-d]triazin-3-yl)-4-prop-2-enyl-1,4-benzoxazin-3-one
SMILESC=CCN1C(=O)COc2cc(F)c(-n3nnc4c(cnn4CC=C)c3=O)cc21
InChIInChI=1S/C18H15FN6O3/c1-3-5-23-14-8-13(12(19)7-15(14)28-10-16(23)26)25-18(27)11-9-20-24(6-4-2)17(11)21-22-25/h3-4,7-9H,1-2,5-6,10H2
InChIKeyYCMLMPPKHTZPHJ-UHFFFAOYSA-N
XLogP1.21
TPSA95.14 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.36
LogP ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-fluoro-6-(4-oxo-7-prop-2-enylpyrazolo[5,4-d]triazin-3-yl)-4-prop-2-enyl-1,4-benzoxazin-3-one?
The IUPAC name of 7-fluoro-6-(4-oxo-7-prop-2-enylpyrazolo[5,4-d]triazin-3-yl)-4-prop-2-enyl-1,4-benzoxazin-3-one (CID 25138999) is 7-fluoro-6-(4-oxo-7-prop-2-enylpyrazolo[5,4-d]triazin-3-yl)-4-prop-2-enyl-1,4-benzoxazin-3-one.
What is the SMILES notation for 7-fluoro-6-(4-oxo-7-prop-2-enylpyrazolo[5,4-d]triazin-3-yl)-4-prop-2-enyl-1,4-benzoxazin-3-one?
The canonical SMILES for 7-fluoro-6-(4-oxo-7-prop-2-enylpyrazolo[5,4-d]triazin-3-yl)-4-prop-2-enyl-1,4-benzoxazin-3-one is C=CCN1C(=O)COc2cc(F)c(-n3nnc4c(cnn4CC=C)c3=O)cc21.
What is the InChIKey of 7-fluoro-6-(4-oxo-7-prop-2-enylpyrazolo[5,4-d]triazin-3-yl)-4-prop-2-enyl-1,4-benzoxazin-3-one?
The InChIKey is YCMLMPPKHTZPHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15FN6O3/c1-3-5-23-14-8-13(12(19)7-15(14)28-10-16(23)26)25-18(27)11-9-20-24(6-4-2)17(11)21-22-25/h3-4,7-9H,1-2,5-6,10H2.
What are the key properties of 7-fluoro-6-(4-oxo-7-prop-2-enylpyrazolo[5,4-d]triazin-3-yl)-4-prop-2-enyl-1,4-benzoxazin-3-one?
7-fluoro-6-(4-oxo-7-prop-2-enylpyrazolo[5,4-d]triazin-3-yl)-4-prop-2-enyl-1,4-benzoxazin-3-one has a molecular weight of 382.36 g/mol, XLogP of 1.21, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-6-(4-oxo-7-prop-2-enylpyrazolo[5,4-d]triazin-3-yl)-4-prop-2-enyl-1,4-benzoxazin-3-one is sourced from PubChem (CID 25138999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).