ethyl 2-[(2S)-6-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-7-fluoro-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetate

C20H21ClFN3O5 — CID 90429721

IUPACethyl 2-[(2S)-6-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-7-fluoro-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetate
SMILESCCOC(=O)CN1C(=O)[C@H](C)Oc2cc(F)c(-c3c(Cl)n4n(c3=O)CCCC4)cc21
InChIInChI=1S/C20H21ClFN3O5/c1-3-29-16(26)10-23-14-8-12(13(22)9-15(14)30-11(2)19(23)27)17-18(21)24-6-4-5-7-25(24)20(17)28/h8-9,11H,3-7,10H2,1-2H3/t11-/m0/s1
InChIKeyOHHMZGVAGQENAL-NSHDSACASA-N
MW437.86 g/mol
LogP2.58
Rot. Bonds4

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

ethyl 2-[(2S)-6-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-7-fluoro-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetate (PubChem CID 90429721) has the molecular formula C20H21ClFN3O5 and a molecular weight of 437.86 g/mol. Its IUPAC name is ethyl 2-[(2S)-6-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-7-fluoro-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(2S)-6-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-7-fluoro-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetate
PubChem CID90429721
Molecular FormulaC20H21ClFN3O5
Molecular Weight437.86 g/mol
Exact Mass437.12
IUPAC Nameethyl 2-[(2S)-6-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-7-fluoro-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetate
SMILESCCOC(=O)CN1C(=O)[C@H](C)Oc2cc(F)c(-c3c(Cl)n4n(c3=O)CCCC4)cc21
InChIInChI=1S/C20H21ClFN3O5/c1-3-29-16(26)10-23-14-8-12(13(22)9-15(14)30-11(2)19(23)27)17-18(21)24-6-4-5-7-25(24)20(17)28/h8-9,11H,3-7,10H2,1-2H3/t11-/m0/s1
InChIKeyOHHMZGVAGQENAL-NSHDSACASA-N
XLogP2.58
TPSA82.77 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.86
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2S)-6-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-7-fluoro-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetate?
The IUPAC name of ethyl 2-[(2S)-6-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-7-fluoro-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetate (CID 90429721) is ethyl 2-[(2S)-6-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-7-fluoro-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetate.
What is the SMILES notation for ethyl 2-[(2S)-6-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-7-fluoro-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetate?
The canonical SMILES for ethyl 2-[(2S)-6-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-7-fluoro-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetate is CCOC(=O)CN1C(=O)[C@H](C)Oc2cc(F)c(-c3c(Cl)n4n(c3=O)CCCC4)cc21.
What is the InChIKey of ethyl 2-[(2S)-6-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-7-fluoro-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetate?
The InChIKey is OHHMZGVAGQENAL-NSHDSACASA-N. The full InChI is InChI=1S/C20H21ClFN3O5/c1-3-29-16(26)10-23-14-8-12(13(22)9-15(14)30-11(2)19(23)27)17-18(21)24-6-4-5-7-25(24)20(17)28/h8-9,11H,3-7,10H2,1-2H3/t11-/m0/s1.
What are the key properties of ethyl 2-[(2S)-6-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-7-fluoro-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetate?
ethyl 2-[(2S)-6-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-7-fluoro-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetate has a molecular weight of 437.86 g/mol, XLogP of 2.58, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2S)-6-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-7-fluoro-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetate is sourced from PubChem (CID 90429721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).