6-(3,5-dimethylpyrazole-1-carbonyl)-4-[(4-fluorophenyl)methyl]-1,4-benzoxazin-3-one

C21H18FN3O3 — CID 1431868

IUPAC6-(3,5-dimethylpyrazole-1-carbonyl)-4-[(4-fluorophenyl)methyl]-1,4-benzoxazin-3-one
SMILESCc1cc(C)n(C(=O)c2ccc3c(c2)N(Cc2ccc(F)cc2)C(=O)CO3)n1
InChIInChI=1S/C21H18FN3O3/c1-13-9-14(2)25(23-13)21(27)16-5-8-19-18(10-16)24(20(26)12-28-19)11-15-3-6-17(22)7-4-15/h3-10H,11-12H2,1-2H3
InChIKeyLVISLHKLRHJRMZ-UHFFFAOYSA-N
MW379.39 g/mol
LogP3.25
Rot. Bonds3

About 6-(3,5-dimethylpyrazole-1-carbonyl)-4-[(4-fluorophenyl)methyl]-1,4-benzoxazin-3-one

6-(3,5-dimethylpyrazole-1-carbonyl)-4-[(4-fluorophenyl)methyl]-1,4-benzoxazin-3-one (PubChem CID 1431868) has the molecular formula C21H18FN3O3 and a molecular weight of 379.39 g/mol. Its IUPAC name is 6-(3,5-dimethylpyrazole-1-carbonyl)-4-[(4-fluorophenyl)methyl]-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-(3,5-dimethylpyrazole-1-carbonyl)-4-[(4-fluorophenyl)methyl]-1,4-benzoxazin-3-one
PubChem CID1431868
Molecular FormulaC21H18FN3O3
Molecular Weight379.39 g/mol
Exact Mass379.13
IUPAC Name6-(3,5-dimethylpyrazole-1-carbonyl)-4-[(4-fluorophenyl)methyl]-1,4-benzoxazin-3-one
SMILESCc1cc(C)n(C(=O)c2ccc3c(c2)N(Cc2ccc(F)cc2)C(=O)CO3)n1
InChIInChI=1S/C21H18FN3O3/c1-13-9-14(2)25(23-13)21(27)16-5-8-19-18(10-16)24(20(26)12-28-19)11-15-3-6-17(22)7-4-15/h3-10H,11-12H2,1-2H3
InChIKeyLVISLHKLRHJRMZ-UHFFFAOYSA-N
XLogP3.25
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.39
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(3,5-dimethylpyrazole-1-carbonyl)-4-[(4-fluorophenyl)methyl]-1,4-benzoxazin-3-one?
The IUPAC name of 6-(3,5-dimethylpyrazole-1-carbonyl)-4-[(4-fluorophenyl)methyl]-1,4-benzoxazin-3-one (CID 1431868) is 6-(3,5-dimethylpyrazole-1-carbonyl)-4-[(4-fluorophenyl)methyl]-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-(3,5-dimethylpyrazole-1-carbonyl)-4-[(4-fluorophenyl)methyl]-1,4-benzoxazin-3-one?
The canonical SMILES for 6-(3,5-dimethylpyrazole-1-carbonyl)-4-[(4-fluorophenyl)methyl]-1,4-benzoxazin-3-one is Cc1cc(C)n(C(=O)c2ccc3c(c2)N(Cc2ccc(F)cc2)C(=O)CO3)n1.
What is the InChIKey of 6-(3,5-dimethylpyrazole-1-carbonyl)-4-[(4-fluorophenyl)methyl]-1,4-benzoxazin-3-one?
The InChIKey is LVISLHKLRHJRMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN3O3/c1-13-9-14(2)25(23-13)21(27)16-5-8-19-18(10-16)24(20(26)12-28-19)11-15-3-6-17(22)7-4-15/h3-10H,11-12H2,1-2H3.
What are the key properties of 6-(3,5-dimethylpyrazole-1-carbonyl)-4-[(4-fluorophenyl)methyl]-1,4-benzoxazin-3-one?
6-(3,5-dimethylpyrazole-1-carbonyl)-4-[(4-fluorophenyl)methyl]-1,4-benzoxazin-3-one has a molecular weight of 379.39 g/mol, XLogP of 3.25, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,5-dimethylpyrazole-1-carbonyl)-4-[(4-fluorophenyl)methyl]-1,4-benzoxazin-3-one is sourced from PubChem (CID 1431868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).