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

C19H17ClFN3O3 — CID 90429676

IUPAC(2R)-6-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-7-fluoro-2-methyl-4-prop-2-ynyl-1,4-benzoxazin-3-one
SMILESC#CCN1C(=O)[C@@H](C)Oc2cc(F)c(-c3c(Cl)n4n(c3=O)CCCC4)cc21
InChIInChI=1S/C19H17ClFN3O3/c1-3-6-22-14-9-12(13(21)10-15(14)27-11(2)18(22)25)16-17(20)23-7-4-5-8-24(23)19(16)26/h1,9-11H,4-8H2,2H3/t11-/m1/s1
InChIKeyPRSMYKZOBSHSKN-LLVKDONJSA-N
MW389.81 g/mol
LogP2.65
Rot. Bonds2

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

(2R)-6-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-7-fluoro-2-methyl-4-prop-2-ynyl-1,4-benzoxazin-3-one (PubChem CID 90429676) has the molecular formula C19H17ClFN3O3 and a molecular weight of 389.81 g/mol. Its IUPAC name is (2R)-6-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-7-fluoro-2-methyl-4-prop-2-ynyl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name(2R)-6-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-7-fluoro-2-methyl-4-prop-2-ynyl-1,4-benzoxazin-3-one
PubChem CID90429676
Molecular FormulaC19H17ClFN3O3
Molecular Weight389.81 g/mol
Exact Mass389.09
IUPAC Name(2R)-6-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-7-fluoro-2-methyl-4-prop-2-ynyl-1,4-benzoxazin-3-one
SMILESC#CCN1C(=O)[C@@H](C)Oc2cc(F)c(-c3c(Cl)n4n(c3=O)CCCC4)cc21
InChIInChI=1S/C19H17ClFN3O3/c1-3-6-22-14-9-12(13(21)10-15(14)27-11(2)18(22)25)16-17(20)23-7-4-5-8-24(23)19(16)26/h1,9-11H,4-8H2,2H3/t11-/m1/s1
InChIKeyPRSMYKZOBSHSKN-LLVKDONJSA-N
XLogP2.65
TPSA56.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.81
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-6-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-7-fluoro-2-methyl-4-prop-2-ynyl-1,4-benzoxazin-3-one?
The IUPAC name of (2R)-6-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-7-fluoro-2-methyl-4-prop-2-ynyl-1,4-benzoxazin-3-one (CID 90429676) is (2R)-6-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-7-fluoro-2-methyl-4-prop-2-ynyl-1,4-benzoxazin-3-one.
What is the SMILES notation for (2R)-6-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-7-fluoro-2-methyl-4-prop-2-ynyl-1,4-benzoxazin-3-one?
The canonical SMILES for (2R)-6-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-7-fluoro-2-methyl-4-prop-2-ynyl-1,4-benzoxazin-3-one is C#CCN1C(=O)[C@@H](C)Oc2cc(F)c(-c3c(Cl)n4n(c3=O)CCCC4)cc21.
What is the InChIKey of (2R)-6-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-7-fluoro-2-methyl-4-prop-2-ynyl-1,4-benzoxazin-3-one?
The InChIKey is PRSMYKZOBSHSKN-LLVKDONJSA-N. The full InChI is InChI=1S/C19H17ClFN3O3/c1-3-6-22-14-9-12(13(21)10-15(14)27-11(2)18(22)25)16-17(20)23-7-4-5-8-24(23)19(16)26/h1,9-11H,4-8H2,2H3/t11-/m1/s1.
What are the key properties of (2R)-6-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-7-fluoro-2-methyl-4-prop-2-ynyl-1,4-benzoxazin-3-one?
(2R)-6-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-7-fluoro-2-methyl-4-prop-2-ynyl-1,4-benzoxazin-3-one has a molecular weight of 389.81 g/mol, XLogP of 2.65, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-6-(1-chloro-3-oxo-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-2-yl)-7-fluoro-2-methyl-4-prop-2-ynyl-1,4-benzoxazin-3-one is sourced from PubChem (CID 90429676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).