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

C21H17ClFN3O3 — CID 90429648

IUPAC6-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-7-fluoro-2-phenyl-4H-1,4-benzoxazin-3-one
SMILESO=C1Nc2cc(-c3c(Cl)n4n(c3=O)CCCC4)c(F)cc2OC1c1ccccc1
InChIInChI=1S/C21H17ClFN3O3/c22-19-17(21(28)26-9-5-4-8-25(19)26)13-10-15-16(11-14(13)23)29-18(20(27)24-15)12-6-2-1-3-7-12/h1-3,6-7,10-11,18H,4-5,8-9H2,(H,24,27)
InChIKeyWHAAKOKRBDNRRG-UHFFFAOYSA-N
MW413.84 g/mol
LogP3.98
Rot. Bonds2

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

6-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-7-fluoro-2-phenyl-4H-1,4-benzoxazin-3-one (PubChem CID 90429648) has the molecular formula C21H17ClFN3O3 and a molecular weight of 413.84 g/mol. Its IUPAC name is 6-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-7-fluoro-2-phenyl-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-7-fluoro-2-phenyl-4H-1,4-benzoxazin-3-one
PubChem CID90429648
Molecular FormulaC21H17ClFN3O3
Molecular Weight413.84 g/mol
Exact Mass413.09
IUPAC Name6-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-7-fluoro-2-phenyl-4H-1,4-benzoxazin-3-one
SMILESO=C1Nc2cc(-c3c(Cl)n4n(c3=O)CCCC4)c(F)cc2OC1c1ccccc1
InChIInChI=1S/C21H17ClFN3O3/c22-19-17(21(28)26-9-5-4-8-25(19)26)13-10-15-16(11-14(13)23)29-18(20(27)24-15)12-6-2-1-3-7-12/h1-3,6-7,10-11,18H,4-5,8-9H2,(H,24,27)
InChIKeyWHAAKOKRBDNRRG-UHFFFAOYSA-N
XLogP3.98
TPSA65.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.84
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of 6-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-7-fluoro-2-phenyl-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-7-fluoro-2-phenyl-4H-1,4-benzoxazin-3-one (CID 90429648) is 6-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-7-fluoro-2-phenyl-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-7-fluoro-2-phenyl-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-7-fluoro-2-phenyl-4H-1,4-benzoxazin-3-one is O=C1Nc2cc(-c3c(Cl)n4n(c3=O)CCCC4)c(F)cc2OC1c1ccccc1.
What is the InChIKey of 6-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-7-fluoro-2-phenyl-4H-1,4-benzoxazin-3-one?
The InChIKey is WHAAKOKRBDNRRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClFN3O3/c22-19-17(21(28)26-9-5-4-8-25(19)26)13-10-15-16(11-14(13)23)29-18(20(27)24-15)12-6-2-1-3-7-12/h1-3,6-7,10-11,18H,4-5,8-9H2,(H,24,27).
What are the key properties of 6-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-7-fluoro-2-phenyl-4H-1,4-benzoxazin-3-one?
6-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-7-fluoro-2-phenyl-4H-1,4-benzoxazin-3-one has a molecular weight of 413.84 g/mol, XLogP of 3.98, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-7-fluoro-2-phenyl-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 90429648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).