pentyl 2-[7-fluoro-6-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]-3-oxo-1,4-benzoxazin-4-yl]acetate

C21H21F4N3O5 — CID 145267079

IUPACpentyl 2-[7-fluoro-6-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]-3-oxo-1,4-benzoxazin-4-yl]acetate
SMILESCCCCCOC(=O)CN1C(=O)COc2cc(F)c(-c3nn(C)c(C(F)(F)F)cc3=O)cc21
InChIInChI=1S/C21H21F4N3O5/c1-3-4-5-6-32-19(31)10-28-14-7-12(13(22)8-16(14)33-11-18(28)30)20-15(29)9-17(21(23,24)25)27(2)26-20/h7-9H,3-6,10-11H2,1-2H3
InChIKeyMSWCWOPIMOJLKB-UHFFFAOYSA-N
MW471.41 g/mol
LogP3.06
Rot. Bonds7

About pentyl 2-[7-fluoro-6-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]-3-oxo-1,4-benzoxazin-4-yl]acetate

pentyl 2-[7-fluoro-6-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]-3-oxo-1,4-benzoxazin-4-yl]acetate (PubChem CID 145267079) has the molecular formula C21H21F4N3O5 and a molecular weight of 471.41 g/mol. Its IUPAC name is pentyl 2-[7-fluoro-6-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]-3-oxo-1,4-benzoxazin-4-yl]acetate.

Molecular Properties

Compound Namepentyl 2-[7-fluoro-6-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]-3-oxo-1,4-benzoxazin-4-yl]acetate
PubChem CID145267079
Molecular FormulaC21H21F4N3O5
Molecular Weight471.41 g/mol
Exact Mass471.14
IUPAC Namepentyl 2-[7-fluoro-6-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]-3-oxo-1,4-benzoxazin-4-yl]acetate
SMILESCCCCCOC(=O)CN1C(=O)COc2cc(F)c(-c3nn(C)c(C(F)(F)F)cc3=O)cc21
InChIInChI=1S/C21H21F4N3O5/c1-3-4-5-6-32-19(31)10-28-14-7-12(13(22)8-16(14)33-11-18(28)30)20-15(29)9-17(21(23,24)25)27(2)26-20/h7-9H,3-6,10-11H2,1-2H3
InChIKeyMSWCWOPIMOJLKB-UHFFFAOYSA-N
XLogP3.06
TPSA90.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.41
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

6-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-7-fluoro-4-prop-2-ynyl-1,4-benzoxazin-3-one
CID 19436767
2-chloro-4-fluoro-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]benzoic acid
CID 145267044
N-[4-fluoro-2-methyl-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]phenyl]acetamide
CID 147441614
7-fluoro-4-prop-2-ynyl-6-(1,4,5-trimethylpyrazol-3-yl)-1,4-benzoxazin-3-one
CID 57027432
methyl 2-[2-chloro-4-fluoro-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]phenoxy]acetate
CID 145267015
2-chloro-4-fluoro-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]benzoyl chloride
CID 145267038
4-heptyl-3-oxo-1,4-benzoxazine-7-carboxylic acid
CID 82025318
N-[2-chloro-4-fluoro-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]phenyl]acetamide
CID 145266827
7-fluoro-4-hexyl-1,4-benzoxazin-3-one
CID 53364243
2-methoxyethyl 2-[6-(hydroxymethyl)-3-oxo-1,4-benzoxazin-4-yl]acetate
CID 82338210
butyl 2-(5,6-difluoro-2,3-dioxoindol-1-yl)acetate
CID 80727781
methyl 2-(6-fluoro-3-oxo-1,4-benzoxazin-4-yl)acetate
CID 26434581

Frequently Asked Questions

What is the IUPAC name of pentyl 2-[7-fluoro-6-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]-3-oxo-1,4-benzoxazin-4-yl]acetate?
The IUPAC name of pentyl 2-[7-fluoro-6-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]-3-oxo-1,4-benzoxazin-4-yl]acetate (CID 145267079) is pentyl 2-[7-fluoro-6-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]-3-oxo-1,4-benzoxazin-4-yl]acetate.
What is the SMILES notation for pentyl 2-[7-fluoro-6-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]-3-oxo-1,4-benzoxazin-4-yl]acetate?
The canonical SMILES for pentyl 2-[7-fluoro-6-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]-3-oxo-1,4-benzoxazin-4-yl]acetate is CCCCCOC(=O)CN1C(=O)COc2cc(F)c(-c3nn(C)c(C(F)(F)F)cc3=O)cc21.
What is the InChIKey of pentyl 2-[7-fluoro-6-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]-3-oxo-1,4-benzoxazin-4-yl]acetate?
The InChIKey is MSWCWOPIMOJLKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F4N3O5/c1-3-4-5-6-32-19(31)10-28-14-7-12(13(22)8-16(14)33-11-18(28)30)20-15(29)9-17(21(23,24)25)27(2)26-20/h7-9H,3-6,10-11H2,1-2H3.
What are the key properties of pentyl 2-[7-fluoro-6-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]-3-oxo-1,4-benzoxazin-4-yl]acetate?
pentyl 2-[7-fluoro-6-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]-3-oxo-1,4-benzoxazin-4-yl]acetate has a molecular weight of 471.41 g/mol, XLogP of 3.06, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl 2-[7-fluoro-6-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]-3-oxo-1,4-benzoxazin-4-yl]acetate is sourced from PubChem (CID 145267079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).