prop-2-enyl 2-[6-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-7-fluoro-3-oxo-2-phenyl-1,4-benzoxazin-4-yl]acetate

C26H23ClFN3O5 — CID 90429647

IUPACprop-2-enyl 2-[6-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-7-fluoro-3-oxo-2-phenyl-1,4-benzoxazin-4-yl]acetate
SMILESC=CCOC(=O)CN1C(=O)C(c2ccccc2)Oc2cc(F)c(-c3c(Cl)n4n(c3=O)CCCC4)cc21
InChIInChI=1S/C26H23ClFN3O5/c1-2-12-35-21(32)15-29-19-13-17(22-24(27)30-10-6-7-11-31(30)25(22)33)18(28)14-20(19)36-23(26(29)34)16-8-4-3-5-9-16/h2-5,8-9,13-14,23H,1,6-7,10-12,15H2
InChIKeyLSGBYMJXGNJYCT-UHFFFAOYSA-N
MW511.94 g/mol
LogP4.10
Rot. Bonds6

About prop-2-enyl 2-[6-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-7-fluoro-3-oxo-2-phenyl-1,4-benzoxazin-4-yl]acetate

prop-2-enyl 2-[6-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-7-fluoro-3-oxo-2-phenyl-1,4-benzoxazin-4-yl]acetate (PubChem CID 90429647) has the molecular formula C26H23ClFN3O5 and a molecular weight of 511.94 g/mol. Its IUPAC name is prop-2-enyl 2-[6-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-7-fluoro-3-oxo-2-phenyl-1,4-benzoxazin-4-yl]acetate.

Molecular Properties

Compound Nameprop-2-enyl 2-[6-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-7-fluoro-3-oxo-2-phenyl-1,4-benzoxazin-4-yl]acetate
PubChem CID90429647
Molecular FormulaC26H23ClFN3O5
Molecular Weight511.94 g/mol
Exact Mass511.13
IUPAC Nameprop-2-enyl 2-[6-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-7-fluoro-3-oxo-2-phenyl-1,4-benzoxazin-4-yl]acetate
SMILESC=CCOC(=O)CN1C(=O)C(c2ccccc2)Oc2cc(F)c(-c3c(Cl)n4n(c3=O)CCCC4)cc21
InChIInChI=1S/C26H23ClFN3O5/c1-2-12-35-21(32)15-29-19-13-17(22-24(27)30-10-6-7-11-31(30)25(22)33)18(28)14-20(19)36-23(26(29)34)16-8-4-3-5-9-16/h2-5,8-9,13-14,23H,1,6-7,10-12,15H2
InChIKeyLSGBYMJXGNJYCT-UHFFFAOYSA-N
XLogP4.10
TPSA82.77 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.94
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze prop-2-enyl 2-[6-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-7-fluoro-3-oxo-2-phenyl-1,4-benzoxazin-4-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 2-[6-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-7-fluoro-3-oxo-2-phenyl-1,4-benzoxazin-4-yl]acetate?
The IUPAC name of prop-2-enyl 2-[6-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-7-fluoro-3-oxo-2-phenyl-1,4-benzoxazin-4-yl]acetate (CID 90429647) is prop-2-enyl 2-[6-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-7-fluoro-3-oxo-2-phenyl-1,4-benzoxazin-4-yl]acetate.
What is the SMILES notation for prop-2-enyl 2-[6-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-7-fluoro-3-oxo-2-phenyl-1,4-benzoxazin-4-yl]acetate?
The canonical SMILES for prop-2-enyl 2-[6-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-7-fluoro-3-oxo-2-phenyl-1,4-benzoxazin-4-yl]acetate is C=CCOC(=O)CN1C(=O)C(c2ccccc2)Oc2cc(F)c(-c3c(Cl)n4n(c3=O)CCCC4)cc21.
What is the InChIKey of prop-2-enyl 2-[6-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-7-fluoro-3-oxo-2-phenyl-1,4-benzoxazin-4-yl]acetate?
The InChIKey is LSGBYMJXGNJYCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClFN3O5/c1-2-12-35-21(32)15-29-19-13-17(22-24(27)30-10-6-7-11-31(30)25(22)33)18(28)14-20(19)36-23(26(29)34)16-8-4-3-5-9-16/h2-5,8-9,13-14,23H,1,6-7,10-12,15H2.
What are the key properties of prop-2-enyl 2-[6-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-7-fluoro-3-oxo-2-phenyl-1,4-benzoxazin-4-yl]acetate?
prop-2-enyl 2-[6-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-7-fluoro-3-oxo-2-phenyl-1,4-benzoxazin-4-yl]acetate has a molecular weight of 511.94 g/mol, XLogP of 4.10, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 2-[6-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-7-fluoro-3-oxo-2-phenyl-1,4-benzoxazin-4-yl]acetate is sourced from PubChem (CID 90429647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).