3-(7-fluoro-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)-1,5,6-trimethylpyrimidine-2,4-dione

C18H16FN3O4 — CID 19745829

IUPAC3-(7-fluoro-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)-1,5,6-trimethylpyrimidine-2,4-dione
SMILESC#CCN1C(=O)COc2cc(F)c(-n3c(=O)c(C)c(C)n(C)c3=O)cc21
InChIInChI=1S/C18H16FN3O4/c1-5-6-21-14-8-13(12(19)7-15(14)26-9-16(21)23)22-17(24)10(2)11(3)20(4)18(22)25/h1,7-8H,6,9H2,2-4H3
InChIKeyPHOPNOGESOYWPL-UHFFFAOYSA-N
MW357.34 g/mol
LogP0.65
Rot. Bonds2

About 3-(7-fluoro-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)-1,5,6-trimethylpyrimidine-2,4-dione

3-(7-fluoro-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)-1,5,6-trimethylpyrimidine-2,4-dione (PubChem CID 19745829) has the molecular formula C18H16FN3O4 and a molecular weight of 357.34 g/mol. Its IUPAC name is 3-(7-fluoro-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)-1,5,6-trimethylpyrimidine-2,4-dione.

Molecular Properties

Compound Name3-(7-fluoro-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)-1,5,6-trimethylpyrimidine-2,4-dione
PubChem CID19745829
Molecular FormulaC18H16FN3O4
Molecular Weight357.34 g/mol
Exact Mass357.11
IUPAC Name3-(7-fluoro-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)-1,5,6-trimethylpyrimidine-2,4-dione
SMILESC#CCN1C(=O)COc2cc(F)c(-n3c(=O)c(C)c(C)n(C)c3=O)cc21
InChIInChI=1S/C18H16FN3O4/c1-5-6-21-14-8-13(12(19)7-15(14)26-9-16(21)23)22-17(24)10(2)11(3)20(4)18(22)25/h1,7-8H,6,9H2,2-4H3
InChIKeyPHOPNOGESOYWPL-UHFFFAOYSA-N
XLogP0.65
TPSA73.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.34
LogP ≤ 50.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-(7-fluoro-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)-1,5,6-trimethylpyrimidine-2,4-dione with MolForge

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Launch Full Analysis

Related Compounds

Flumioxazin
CID 92425
6-amino-7-fluoro-4-(prop-2-yn-1-yl)-3,4-dihydro-2H-1,4-benzoxazin-3-one
CID 11160323
Ppo-IN-7
CID 11169020
Trifludimoxazin
CID 49831143
Methyl 2-[6-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-7-fluoro-3-oxo-1,4-benzoxazin-4-yl]butanoate
CID 44478362
Ethyl 2-[6-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-7-fluoro-3-oxo-1,4-benzoxazin-4-yl]propanoate
CID 44478364
Ethyl 2-[6-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-7-fluoro-3-oxo-1,4-benzoxazin-4-yl]butanoate
CID 44478365
Methyl 2-[6-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-7-fluoro-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetate
CID 44478634
Ethyl 2-[6-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-7-fluoro-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetate
CID 44478636
Methyl 2-[6-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-7-fluoro-3-oxo-1,4-benzoxazin-4-yl]acetate
CID 44477650
Methyl 2-[6-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-7-fluoro-3-oxo-1,4-benzoxazin-4-yl]propanoate
CID 44478361
Ethyl 2-[6-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-7-fluoro-3-oxo-1,4-benzoxazin-4-yl]acetate
CID 44478363

Frequently Asked Questions

What is the IUPAC name of 3-(7-fluoro-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)-1,5,6-trimethylpyrimidine-2,4-dione?
The IUPAC name of 3-(7-fluoro-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)-1,5,6-trimethylpyrimidine-2,4-dione (CID 19745829) is 3-(7-fluoro-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)-1,5,6-trimethylpyrimidine-2,4-dione.
What is the SMILES notation for 3-(7-fluoro-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)-1,5,6-trimethylpyrimidine-2,4-dione?
The canonical SMILES for 3-(7-fluoro-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)-1,5,6-trimethylpyrimidine-2,4-dione is C#CCN1C(=O)COc2cc(F)c(-n3c(=O)c(C)c(C)n(C)c3=O)cc21.
What is the InChIKey of 3-(7-fluoro-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)-1,5,6-trimethylpyrimidine-2,4-dione?
The InChIKey is PHOPNOGESOYWPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FN3O4/c1-5-6-21-14-8-13(12(19)7-15(14)26-9-16(21)23)22-17(24)10(2)11(3)20(4)18(22)25/h1,7-8H,6,9H2,2-4H3.
What are the key properties of 3-(7-fluoro-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)-1,5,6-trimethylpyrimidine-2,4-dione?
3-(7-fluoro-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)-1,5,6-trimethylpyrimidine-2,4-dione has a molecular weight of 357.34 g/mol, XLogP of 0.65, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-fluoro-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)-1,5,6-trimethylpyrimidine-2,4-dione is sourced from PubChem (CID 19745829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).