3-(7-fluoro-2,2-dimethyl-3-oxo-4-propan-2-yl-1,4-benzoxazin-6-yl)-1,6-dimethylpyrimidine-2,4-dione

C19H22FN3O4 — CID 158203671

IUPAC3-(7-fluoro-2,2-dimethyl-3-oxo-4-propan-2-yl-1,4-benzoxazin-6-yl)-1,6-dimethylpyrimidine-2,4-dione
SMILESCc1cc(=O)n(-c2cc3c(cc2F)OC(C)(C)C(=O)N3C(C)C)c(=O)n1C
InChIInChI=1S/C19H22FN3O4/c1-10(2)22-14-9-13(23-16(24)7-11(3)21(6)18(23)26)12(20)8-15(14)27-19(4,5)17(22)25/h7-10H,1-6H3
InChIKeyGBFVAUPFFIQXKX-UHFFFAOYSA-N
MW375.40 g/mol
LogP1.90
Rot. Bonds2

About 3-(7-fluoro-2,2-dimethyl-3-oxo-4-propan-2-yl-1,4-benzoxazin-6-yl)-1,6-dimethylpyrimidine-2,4-dione

3-(7-fluoro-2,2-dimethyl-3-oxo-4-propan-2-yl-1,4-benzoxazin-6-yl)-1,6-dimethylpyrimidine-2,4-dione (PubChem CID 158203671) has the molecular formula C19H22FN3O4 and a molecular weight of 375.40 g/mol. Its IUPAC name is 3-(7-fluoro-2,2-dimethyl-3-oxo-4-propan-2-yl-1,4-benzoxazin-6-yl)-1,6-dimethylpyrimidine-2,4-dione.

Molecular Properties

Compound Name3-(7-fluoro-2,2-dimethyl-3-oxo-4-propan-2-yl-1,4-benzoxazin-6-yl)-1,6-dimethylpyrimidine-2,4-dione
PubChem CID158203671
Molecular FormulaC19H22FN3O4
Molecular Weight375.40 g/mol
Exact Mass375.16
IUPAC Name3-(7-fluoro-2,2-dimethyl-3-oxo-4-propan-2-yl-1,4-benzoxazin-6-yl)-1,6-dimethylpyrimidine-2,4-dione
SMILESCc1cc(=O)n(-c2cc3c(cc2F)OC(C)(C)C(=O)N3C(C)C)c(=O)n1C
InChIInChI=1S/C19H22FN3O4/c1-10(2)22-14-9-13(23-16(24)7-11(3)21(6)18(23)26)12(20)8-15(14)27-19(4,5)17(22)25/h7-10H,1-6H3
InChIKeyGBFVAUPFFIQXKX-UHFFFAOYSA-N
XLogP1.90
TPSA73.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.40
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(7-fluoro-2,2-dimethyl-3-oxo-4-propan-2-yl-1,4-benzoxazin-6-yl)-1,6-dimethylpyrimidine-2,4-dione?
The IUPAC name of 3-(7-fluoro-2,2-dimethyl-3-oxo-4-propan-2-yl-1,4-benzoxazin-6-yl)-1,6-dimethylpyrimidine-2,4-dione (CID 158203671) is 3-(7-fluoro-2,2-dimethyl-3-oxo-4-propan-2-yl-1,4-benzoxazin-6-yl)-1,6-dimethylpyrimidine-2,4-dione.
What is the SMILES notation for 3-(7-fluoro-2,2-dimethyl-3-oxo-4-propan-2-yl-1,4-benzoxazin-6-yl)-1,6-dimethylpyrimidine-2,4-dione?
The canonical SMILES for 3-(7-fluoro-2,2-dimethyl-3-oxo-4-propan-2-yl-1,4-benzoxazin-6-yl)-1,6-dimethylpyrimidine-2,4-dione is Cc1cc(=O)n(-c2cc3c(cc2F)OC(C)(C)C(=O)N3C(C)C)c(=O)n1C.
What is the InChIKey of 3-(7-fluoro-2,2-dimethyl-3-oxo-4-propan-2-yl-1,4-benzoxazin-6-yl)-1,6-dimethylpyrimidine-2,4-dione?
The InChIKey is GBFVAUPFFIQXKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FN3O4/c1-10(2)22-14-9-13(23-16(24)7-11(3)21(6)18(23)26)12(20)8-15(14)27-19(4,5)17(22)25/h7-10H,1-6H3.
What are the key properties of 3-(7-fluoro-2,2-dimethyl-3-oxo-4-propan-2-yl-1,4-benzoxazin-6-yl)-1,6-dimethylpyrimidine-2,4-dione?
3-(7-fluoro-2,2-dimethyl-3-oxo-4-propan-2-yl-1,4-benzoxazin-6-yl)-1,6-dimethylpyrimidine-2,4-dione has a molecular weight of 375.40 g/mol, XLogP of 1.90, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-fluoro-2,2-dimethyl-3-oxo-4-propan-2-yl-1,4-benzoxazin-6-yl)-1,6-dimethylpyrimidine-2,4-dione is sourced from PubChem (CID 158203671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).