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

C23H27ClFN3O3 — CID 90429703

IUPAC6-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-7-fluoro-4-(2-methylprop-2-enyl)-2-(2-methylpropyl)-1,4-benzoxazin-3-one
SMILESC=C(C)CN1C(=O)C(CC(C)C)Oc2cc(F)c(-c3c(Cl)n4n(c3=O)CCCC4)cc21
InChIInChI=1S/C23H27ClFN3O3/c1-13(2)9-19-22(29)26(12-14(3)4)17-10-15(16(25)11-18(17)31-19)20-21(24)27-7-5-6-8-28(27)23(20)30/h10-11,13,19H,3,5-9,12H2,1-2,4H3
InChIKeyVVAMEDJCIZQTSE-UHFFFAOYSA-N
MW447.94 g/mol
LogP4.62
Rot. Bonds5

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

6-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-7-fluoro-4-(2-methylprop-2-enyl)-2-(2-methylpropyl)-1,4-benzoxazin-3-one (PubChem CID 90429703) has the molecular formula C23H27ClFN3O3 and a molecular weight of 447.94 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-(2-methylprop-2-enyl)-2-(2-methylpropyl)-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-(2-methylprop-2-enyl)-2-(2-methylpropyl)-1,4-benzoxazin-3-one
PubChem CID90429703
Molecular FormulaC23H27ClFN3O3
Molecular Weight447.94 g/mol
Exact Mass447.17
IUPAC Name6-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-7-fluoro-4-(2-methylprop-2-enyl)-2-(2-methylpropyl)-1,4-benzoxazin-3-one
SMILESC=C(C)CN1C(=O)C(CC(C)C)Oc2cc(F)c(-c3c(Cl)n4n(c3=O)CCCC4)cc21
InChIInChI=1S/C23H27ClFN3O3/c1-13(2)9-19-22(29)26(12-14(3)4)17-10-15(16(25)11-18(17)31-19)20-21(24)27-7-5-6-8-28(27)23(20)30/h10-11,13,19H,3,5-9,12H2,1-2,4H3
InChIKeyVVAMEDJCIZQTSE-UHFFFAOYSA-N
XLogP4.62
TPSA56.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.94
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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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-(2-methylprop-2-enyl)-2-(2-methylpropyl)-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-(2-methylprop-2-enyl)-2-(2-methylpropyl)-1,4-benzoxazin-3-one (CID 90429703) is 6-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-7-fluoro-4-(2-methylprop-2-enyl)-2-(2-methylpropyl)-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-(2-methylprop-2-enyl)-2-(2-methylpropyl)-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-(2-methylprop-2-enyl)-2-(2-methylpropyl)-1,4-benzoxazin-3-one is C=C(C)CN1C(=O)C(CC(C)C)Oc2cc(F)c(-c3c(Cl)n4n(c3=O)CCCC4)cc21.
What is the InChIKey of 6-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-7-fluoro-4-(2-methylprop-2-enyl)-2-(2-methylpropyl)-1,4-benzoxazin-3-one?
The InChIKey is VVAMEDJCIZQTSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClFN3O3/c1-13(2)9-19-22(29)26(12-14(3)4)17-10-15(16(25)11-18(17)31-19)20-21(24)27-7-5-6-8-28(27)23(20)30/h10-11,13,19H,3,5-9,12H2,1-2,4H3.
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-(2-methylprop-2-enyl)-2-(2-methylpropyl)-1,4-benzoxazin-3-one?
6-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-7-fluoro-4-(2-methylprop-2-enyl)-2-(2-methylpropyl)-1,4-benzoxazin-3-one has a molecular weight of 447.94 g/mol, XLogP of 4.62, 5 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-(2-methylprop-2-enyl)-2-(2-methylpropyl)-1,4-benzoxazin-3-one is sourced from PubChem (CID 90429703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).