4-but-3-yn-2-yl-6-(3-chloro-4,5,6,7-tetrahydroindazol-2-yl)-7-fluoro-1,4-benzoxazin-3-one

C19H17ClFN3O2 — CID 14579927

IUPAC4-but-3-yn-2-yl-6-(3-chloro-4,5,6,7-tetrahydroindazol-2-yl)-7-fluoro-1,4-benzoxazin-3-one
SMILESC#CC(C)N1C(=O)COc2cc(F)c(-n3nc4c(c3Cl)CCCC4)cc21
InChIInChI=1S/C19H17ClFN3O2/c1-3-11(2)23-16-9-15(13(21)8-17(16)26-10-18(23)25)24-19(20)12-6-4-5-7-14(12)22-24/h1,8-9,11H,4-7,10H2,2H3
InChIKeyJLOWFXFZKAWVFP-UHFFFAOYSA-N
MW373.82 g/mol
LogP3.29
Rot. Bonds2

About 4-but-3-yn-2-yl-6-(3-chloro-4,5,6,7-tetrahydroindazol-2-yl)-7-fluoro-1,4-benzoxazin-3-one

4-but-3-yn-2-yl-6-(3-chloro-4,5,6,7-tetrahydroindazol-2-yl)-7-fluoro-1,4-benzoxazin-3-one (PubChem CID 14579927) has the molecular formula C19H17ClFN3O2 and a molecular weight of 373.82 g/mol. Its IUPAC name is 4-but-3-yn-2-yl-6-(3-chloro-4,5,6,7-tetrahydroindazol-2-yl)-7-fluoro-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name4-but-3-yn-2-yl-6-(3-chloro-4,5,6,7-tetrahydroindazol-2-yl)-7-fluoro-1,4-benzoxazin-3-one
PubChem CID14579927
Molecular FormulaC19H17ClFN3O2
Molecular Weight373.82 g/mol
Exact Mass373.10
IUPAC Name4-but-3-yn-2-yl-6-(3-chloro-4,5,6,7-tetrahydroindazol-2-yl)-7-fluoro-1,4-benzoxazin-3-one
SMILESC#CC(C)N1C(=O)COc2cc(F)c(-n3nc4c(c3Cl)CCCC4)cc21
InChIInChI=1S/C19H17ClFN3O2/c1-3-11(2)23-16-9-15(13(21)8-17(16)26-10-18(23)25)24-19(20)12-6-4-5-7-14(12)22-24/h1,8-9,11H,4-7,10H2,2H3
InChIKeyJLOWFXFZKAWVFP-UHFFFAOYSA-N
XLogP3.29
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.82
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 4-but-3-yn-2-yl-6-(3-chloro-4,5,6,7-tetrahydroindazol-2-yl)-7-fluoro-1,4-benzoxazin-3-one?
The IUPAC name of 4-but-3-yn-2-yl-6-(3-chloro-4,5,6,7-tetrahydroindazol-2-yl)-7-fluoro-1,4-benzoxazin-3-one (CID 14579927) is 4-but-3-yn-2-yl-6-(3-chloro-4,5,6,7-tetrahydroindazol-2-yl)-7-fluoro-1,4-benzoxazin-3-one.
What is the SMILES notation for 4-but-3-yn-2-yl-6-(3-chloro-4,5,6,7-tetrahydroindazol-2-yl)-7-fluoro-1,4-benzoxazin-3-one?
The canonical SMILES for 4-but-3-yn-2-yl-6-(3-chloro-4,5,6,7-tetrahydroindazol-2-yl)-7-fluoro-1,4-benzoxazin-3-one is C#CC(C)N1C(=O)COc2cc(F)c(-n3nc4c(c3Cl)CCCC4)cc21.
What is the InChIKey of 4-but-3-yn-2-yl-6-(3-chloro-4,5,6,7-tetrahydroindazol-2-yl)-7-fluoro-1,4-benzoxazin-3-one?
The InChIKey is JLOWFXFZKAWVFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClFN3O2/c1-3-11(2)23-16-9-15(13(21)8-17(16)26-10-18(23)25)24-19(20)12-6-4-5-7-14(12)22-24/h1,8-9,11H,4-7,10H2,2H3.
What are the key properties of 4-but-3-yn-2-yl-6-(3-chloro-4,5,6,7-tetrahydroindazol-2-yl)-7-fluoro-1,4-benzoxazin-3-one?
4-but-3-yn-2-yl-6-(3-chloro-4,5,6,7-tetrahydroindazol-2-yl)-7-fluoro-1,4-benzoxazin-3-one has a molecular weight of 373.82 g/mol, XLogP of 3.29, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-but-3-yn-2-yl-6-(3-chloro-4,5,6,7-tetrahydroindazol-2-yl)-7-fluoro-1,4-benzoxazin-3-one is sourced from PubChem (CID 14579927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).