3-(2,3-dihydro-1,4-benzoxazine-4-carbonyl)-6-methyl-1-[2-(trifluoromethyl)phenyl]pyridazin-4-one

C21H16F3N3O3 — CID 43071897

IUPAC3-(2,3-dihydro-1,4-benzoxazine-4-carbonyl)-6-methyl-1-[2-(trifluoromethyl)phenyl]pyridazin-4-one
SMILESCc1cc(=O)c(C(=O)N2CCOc3ccccc32)nn1-c1ccccc1C(F)(F)F
InChIInChI=1S/C21H16F3N3O3/c1-13-12-17(28)19(20(29)26-10-11-30-18-9-5-4-8-16(18)26)25-27(13)15-7-3-2-6-14(15)21(22,23)24/h2-9,12H,10-11H2,1H3
InChIKeyGPXDZXBUMGPRSK-UHFFFAOYSA-N
MW415.37 g/mol
LogP3.60
Rot. Bonds2

About 3-(2,3-dihydro-1,4-benzoxazine-4-carbonyl)-6-methyl-1-[2-(trifluoromethyl)phenyl]pyridazin-4-one

3-(2,3-dihydro-1,4-benzoxazine-4-carbonyl)-6-methyl-1-[2-(trifluoromethyl)phenyl]pyridazin-4-one (PubChem CID 43071897) has the molecular formula C21H16F3N3O3 and a molecular weight of 415.37 g/mol. Its IUPAC name is 3-(2,3-dihydro-1,4-benzoxazine-4-carbonyl)-6-methyl-1-[2-(trifluoromethyl)phenyl]pyridazin-4-one.

Molecular Properties

Compound Name3-(2,3-dihydro-1,4-benzoxazine-4-carbonyl)-6-methyl-1-[2-(trifluoromethyl)phenyl]pyridazin-4-one
PubChem CID43071897
Molecular FormulaC21H16F3N3O3
Molecular Weight415.37 g/mol
Exact Mass415.11
IUPAC Name3-(2,3-dihydro-1,4-benzoxazine-4-carbonyl)-6-methyl-1-[2-(trifluoromethyl)phenyl]pyridazin-4-one
SMILESCc1cc(=O)c(C(=O)N2CCOc3ccccc32)nn1-c1ccccc1C(F)(F)F
InChIInChI=1S/C21H16F3N3O3/c1-13-12-17(28)19(20(29)26-10-11-30-18-9-5-4-8-16(18)26)25-27(13)15-7-3-2-6-14(15)21(22,23)24/h2-9,12H,10-11H2,1H3
InChIKeyGPXDZXBUMGPRSK-UHFFFAOYSA-N
XLogP3.60
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.37
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydro-1,4-benzoxazine-4-carbonyl)-6-methyl-1-[2-(trifluoromethyl)phenyl]pyridazin-4-one?
The IUPAC name of 3-(2,3-dihydro-1,4-benzoxazine-4-carbonyl)-6-methyl-1-[2-(trifluoromethyl)phenyl]pyridazin-4-one (CID 43071897) is 3-(2,3-dihydro-1,4-benzoxazine-4-carbonyl)-6-methyl-1-[2-(trifluoromethyl)phenyl]pyridazin-4-one.
What is the SMILES notation for 3-(2,3-dihydro-1,4-benzoxazine-4-carbonyl)-6-methyl-1-[2-(trifluoromethyl)phenyl]pyridazin-4-one?
The canonical SMILES for 3-(2,3-dihydro-1,4-benzoxazine-4-carbonyl)-6-methyl-1-[2-(trifluoromethyl)phenyl]pyridazin-4-one is Cc1cc(=O)c(C(=O)N2CCOc3ccccc32)nn1-c1ccccc1C(F)(F)F.
What is the InChIKey of 3-(2,3-dihydro-1,4-benzoxazine-4-carbonyl)-6-methyl-1-[2-(trifluoromethyl)phenyl]pyridazin-4-one?
The InChIKey is GPXDZXBUMGPRSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3N3O3/c1-13-12-17(28)19(20(29)26-10-11-30-18-9-5-4-8-16(18)26)25-27(13)15-7-3-2-6-14(15)21(22,23)24/h2-9,12H,10-11H2,1H3.
What are the key properties of 3-(2,3-dihydro-1,4-benzoxazine-4-carbonyl)-6-methyl-1-[2-(trifluoromethyl)phenyl]pyridazin-4-one?
3-(2,3-dihydro-1,4-benzoxazine-4-carbonyl)-6-methyl-1-[2-(trifluoromethyl)phenyl]pyridazin-4-one has a molecular weight of 415.37 g/mol, XLogP of 3.60, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydro-1,4-benzoxazine-4-carbonyl)-6-methyl-1-[2-(trifluoromethyl)phenyl]pyridazin-4-one is sourced from PubChem (CID 43071897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).