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

C16H15ClFN3O3 — CID 90429655

IUPAC(2S)-6-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-7-fluoro-2-methyl-4H-1,4-benzoxazin-3-one
SMILESC[C@@H]1Oc2cc(F)c(-c3c(Cl)n4n(c3=O)CCCC4)cc2NC1=O
InChIInChI=1S/C16H15ClFN3O3/c1-8-15(22)19-11-6-9(10(18)7-12(11)24-8)13-14(17)20-4-2-3-5-21(20)16(13)23/h6-8H,2-5H2,1H3,(H,19,22)/t8-/m0/s1
InChIKeyWFQCHKKDQCXZCS-QMMMGPOBSA-N
MW351.77 g/mol
LogP2.62
Rot. Bonds1

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

(2S)-6-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-7-fluoro-2-methyl-4H-1,4-benzoxazin-3-one (PubChem CID 90429655) has the molecular formula C16H15ClFN3O3 and a molecular weight of 351.77 g/mol. Its IUPAC name is (2S)-6-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-7-fluoro-2-methyl-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name(2S)-6-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-7-fluoro-2-methyl-4H-1,4-benzoxazin-3-one
PubChem CID90429655
Molecular FormulaC16H15ClFN3O3
Molecular Weight351.77 g/mol
Exact Mass351.08
IUPAC Name(2S)-6-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-7-fluoro-2-methyl-4H-1,4-benzoxazin-3-one
SMILESC[C@@H]1Oc2cc(F)c(-c3c(Cl)n4n(c3=O)CCCC4)cc2NC1=O
InChIInChI=1S/C16H15ClFN3O3/c1-8-15(22)19-11-6-9(10(18)7-12(11)24-8)13-14(17)20-4-2-3-5-21(20)16(13)23/h6-8H,2-5H2,1H3,(H,19,22)/t8-/m0/s1
InChIKeyWFQCHKKDQCXZCS-QMMMGPOBSA-N
XLogP2.62
TPSA65.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.77
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-6-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-7-fluoro-2-methyl-4H-1,4-benzoxazin-3-one?
The IUPAC name of (2S)-6-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-7-fluoro-2-methyl-4H-1,4-benzoxazin-3-one (CID 90429655) is (2S)-6-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-7-fluoro-2-methyl-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for (2S)-6-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-7-fluoro-2-methyl-4H-1,4-benzoxazin-3-one?
The canonical SMILES for (2S)-6-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-7-fluoro-2-methyl-4H-1,4-benzoxazin-3-one is C[C@@H]1Oc2cc(F)c(-c3c(Cl)n4n(c3=O)CCCC4)cc2NC1=O.
What is the InChIKey of (2S)-6-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-7-fluoro-2-methyl-4H-1,4-benzoxazin-3-one?
The InChIKey is WFQCHKKDQCXZCS-QMMMGPOBSA-N. The full InChI is InChI=1S/C16H15ClFN3O3/c1-8-15(22)19-11-6-9(10(18)7-12(11)24-8)13-14(17)20-4-2-3-5-21(20)16(13)23/h6-8H,2-5H2,1H3,(H,19,22)/t8-/m0/s1.
What are the key properties of (2S)-6-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-7-fluoro-2-methyl-4H-1,4-benzoxazin-3-one?
(2S)-6-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-7-fluoro-2-methyl-4H-1,4-benzoxazin-3-one has a molecular weight of 351.77 g/mol, XLogP of 2.62, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-7-fluoro-2-methyl-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 90429655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).