6-(3,5-dimethylpyrazole-1-carbonyl)-2-ethyl-4-[2-(4-fluorophenyl)-2-oxoethyl]-1,4-benzoxazin-3-one

C24H22FN3O4 — CID 3227658

IUPAC6-(3,5-dimethylpyrazole-1-carbonyl)-2-ethyl-4-[2-(4-fluorophenyl)-2-oxoethyl]-1,4-benzoxazin-3-one
SMILESCCC1Oc2ccc(C(=O)n3nc(C)cc3C)cc2N(CC(=O)c2ccc(F)cc2)C1=O
InChIInChI=1S/C24H22FN3O4/c1-4-21-24(31)27(13-20(29)16-5-8-18(25)9-6-16)19-12-17(7-10-22(19)32-21)23(30)28-15(3)11-14(2)26-28/h5-12,21H,4,13H2,1-3H3
InChIKeyHAGHUBOUJFVYSH-UHFFFAOYSA-N
MW435.46 g/mol
LogP3.71
Rot. Bonds5

About 6-(3,5-dimethylpyrazole-1-carbonyl)-2-ethyl-4-[2-(4-fluorophenyl)-2-oxoethyl]-1,4-benzoxazin-3-one

6-(3,5-dimethylpyrazole-1-carbonyl)-2-ethyl-4-[2-(4-fluorophenyl)-2-oxoethyl]-1,4-benzoxazin-3-one (PubChem CID 3227658) has the molecular formula C24H22FN3O4 and a molecular weight of 435.46 g/mol. Its IUPAC name is 6-(3,5-dimethylpyrazole-1-carbonyl)-2-ethyl-4-[2-(4-fluorophenyl)-2-oxoethyl]-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-(3,5-dimethylpyrazole-1-carbonyl)-2-ethyl-4-[2-(4-fluorophenyl)-2-oxoethyl]-1,4-benzoxazin-3-one
PubChem CID3227658
Molecular FormulaC24H22FN3O4
Molecular Weight435.46 g/mol
Exact Mass435.16
IUPAC Name6-(3,5-dimethylpyrazole-1-carbonyl)-2-ethyl-4-[2-(4-fluorophenyl)-2-oxoethyl]-1,4-benzoxazin-3-one
SMILESCCC1Oc2ccc(C(=O)n3nc(C)cc3C)cc2N(CC(=O)c2ccc(F)cc2)C1=O
InChIInChI=1S/C24H22FN3O4/c1-4-21-24(31)27(13-20(29)16-5-8-18(25)9-6-16)19-12-17(7-10-22(19)32-21)23(30)28-15(3)11-14(2)26-28/h5-12,21H,4,13H2,1-3H3
InChIKeyHAGHUBOUJFVYSH-UHFFFAOYSA-N
XLogP3.71
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.46
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(3,5-dimethylpyrazole-1-carbonyl)-2-ethyl-4-[2-(4-fluorophenyl)-2-oxoethyl]-1,4-benzoxazin-3-one?
The IUPAC name of 6-(3,5-dimethylpyrazole-1-carbonyl)-2-ethyl-4-[2-(4-fluorophenyl)-2-oxoethyl]-1,4-benzoxazin-3-one (CID 3227658) is 6-(3,5-dimethylpyrazole-1-carbonyl)-2-ethyl-4-[2-(4-fluorophenyl)-2-oxoethyl]-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-(3,5-dimethylpyrazole-1-carbonyl)-2-ethyl-4-[2-(4-fluorophenyl)-2-oxoethyl]-1,4-benzoxazin-3-one?
The canonical SMILES for 6-(3,5-dimethylpyrazole-1-carbonyl)-2-ethyl-4-[2-(4-fluorophenyl)-2-oxoethyl]-1,4-benzoxazin-3-one is CCC1Oc2ccc(C(=O)n3nc(C)cc3C)cc2N(CC(=O)c2ccc(F)cc2)C1=O.
What is the InChIKey of 6-(3,5-dimethylpyrazole-1-carbonyl)-2-ethyl-4-[2-(4-fluorophenyl)-2-oxoethyl]-1,4-benzoxazin-3-one?
The InChIKey is HAGHUBOUJFVYSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FN3O4/c1-4-21-24(31)27(13-20(29)16-5-8-18(25)9-6-16)19-12-17(7-10-22(19)32-21)23(30)28-15(3)11-14(2)26-28/h5-12,21H,4,13H2,1-3H3.
What are the key properties of 6-(3,5-dimethylpyrazole-1-carbonyl)-2-ethyl-4-[2-(4-fluorophenyl)-2-oxoethyl]-1,4-benzoxazin-3-one?
6-(3,5-dimethylpyrazole-1-carbonyl)-2-ethyl-4-[2-(4-fluorophenyl)-2-oxoethyl]-1,4-benzoxazin-3-one has a molecular weight of 435.46 g/mol, XLogP of 3.71, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,5-dimethylpyrazole-1-carbonyl)-2-ethyl-4-[2-(4-fluorophenyl)-2-oxoethyl]-1,4-benzoxazin-3-one is sourced from PubChem (CID 3227658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).