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

C22H18ClF2N3O3 — CID 90429634

IUPAC6-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-7-fluoro-4-[(4-fluorophenyl)methyl]-1,4-benzoxazin-3-one
SMILESO=C1COc2cc(F)c(-c3c(Cl)n4n(c3=O)CCCC4)cc2N1Cc1ccc(F)cc1
InChIInChI=1S/C22H18ClF2N3O3/c23-21-20(22(30)28-8-2-1-7-27(21)28)15-9-17-18(10-16(15)25)31-12-19(29)26(17)11-13-3-5-14(24)6-4-13/h3-6,9-10H,1-2,7-8,11-12H2
InChIKeyFEWUMJWVBMVJCD-UHFFFAOYSA-N
MW445.85 g/mol
LogP3.97
Rot. Bonds3

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

6-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-7-fluoro-4-[(4-fluorophenyl)methyl]-1,4-benzoxazin-3-one (PubChem CID 90429634) has the molecular formula C22H18ClF2N3O3 and a molecular weight of 445.85 g/mol. Its IUPAC name is 6-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-7-fluoro-4-[(4-fluorophenyl)methyl]-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-4-[(4-fluorophenyl)methyl]-1,4-benzoxazin-3-one
PubChem CID90429634
Molecular FormulaC22H18ClF2N3O3
Molecular Weight445.85 g/mol
Exact Mass445.10
IUPAC Name6-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-7-fluoro-4-[(4-fluorophenyl)methyl]-1,4-benzoxazin-3-one
SMILESO=C1COc2cc(F)c(-c3c(Cl)n4n(c3=O)CCCC4)cc2N1Cc1ccc(F)cc1
InChIInChI=1S/C22H18ClF2N3O3/c23-21-20(22(30)28-8-2-1-7-27(21)28)15-9-17-18(10-16(15)25)31-12-19(29)26(17)11-13-3-5-14(24)6-4-13/h3-6,9-10H,1-2,7-8,11-12H2
InChIKeyFEWUMJWVBMVJCD-UHFFFAOYSA-N
XLogP3.97
TPSA56.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.85
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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-4-[(4-fluorophenyl)methyl]-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-4-[(4-fluorophenyl)methyl]-1,4-benzoxazin-3-one (CID 90429634) is 6-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-7-fluoro-4-[(4-fluorophenyl)methyl]-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-4-[(4-fluorophenyl)methyl]-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-4-[(4-fluorophenyl)methyl]-1,4-benzoxazin-3-one is O=C1COc2cc(F)c(-c3c(Cl)n4n(c3=O)CCCC4)cc2N1Cc1ccc(F)cc1.
What is the InChIKey of 6-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-7-fluoro-4-[(4-fluorophenyl)methyl]-1,4-benzoxazin-3-one?
The InChIKey is FEWUMJWVBMVJCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClF2N3O3/c23-21-20(22(30)28-8-2-1-7-27(21)28)15-9-17-18(10-16(15)25)31-12-19(29)26(17)11-13-3-5-14(24)6-4-13/h3-6,9-10H,1-2,7-8,11-12H2.
What are the key properties of 6-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-7-fluoro-4-[(4-fluorophenyl)methyl]-1,4-benzoxazin-3-one?
6-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-7-fluoro-4-[(4-fluorophenyl)methyl]-1,4-benzoxazin-3-one has a molecular weight of 445.85 g/mol, XLogP of 3.97, 3 rotatable bonds, 0 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-4-[(4-fluorophenyl)methyl]-1,4-benzoxazin-3-one is sourced from PubChem (CID 90429634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).