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

C18H15ClFN3O2 — CID 14517661

IUPAC6-(3-chloro-4,5,6,7-tetrahydroindazol-2-yl)-7-fluoro-4-prop-2-ynyl-1,4-benzoxazin-3-one
SMILESC#CCN1C(=O)COc2cc(F)c(-n3nc4c(c3Cl)CCCC4)cc21
InChIInChI=1S/C18H15ClFN3O2/c1-2-7-22-15-9-14(12(20)8-16(15)25-10-17(22)24)23-18(19)11-5-3-4-6-13(11)21-23/h1,8-9H,3-7,10H2
InChIKeyWDOHZYJTAIGBLF-UHFFFAOYSA-N
MW359.79 g/mol
LogP2.90
Rot. Bonds2

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

6-(3-chloro-4,5,6,7-tetrahydroindazol-2-yl)-7-fluoro-4-prop-2-ynyl-1,4-benzoxazin-3-one (PubChem CID 14517661) has the molecular formula C18H15ClFN3O2 and a molecular weight of 359.79 g/mol. Its IUPAC name is 6-(3-chloro-4,5,6,7-tetrahydroindazol-2-yl)-7-fluoro-4-prop-2-ynyl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-(3-chloro-4,5,6,7-tetrahydroindazol-2-yl)-7-fluoro-4-prop-2-ynyl-1,4-benzoxazin-3-one
PubChem CID14517661
Molecular FormulaC18H15ClFN3O2
Molecular Weight359.79 g/mol
Exact Mass359.08
IUPAC Name6-(3-chloro-4,5,6,7-tetrahydroindazol-2-yl)-7-fluoro-4-prop-2-ynyl-1,4-benzoxazin-3-one
SMILESC#CCN1C(=O)COc2cc(F)c(-n3nc4c(c3Cl)CCCC4)cc21
InChIInChI=1S/C18H15ClFN3O2/c1-2-7-22-15-9-14(12(20)8-16(15)25-10-17(22)24)23-18(19)11-5-3-4-6-13(11)21-23/h1,8-9H,3-7,10H2
InChIKeyWDOHZYJTAIGBLF-UHFFFAOYSA-N
XLogP2.90
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.79
LogP ≤ 52.90
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 6-(3-chloro-4,5,6,7-tetrahydroindazol-2-yl)-7-fluoro-4-prop-2-ynyl-1,4-benzoxazin-3-one?
The IUPAC name of 6-(3-chloro-4,5,6,7-tetrahydroindazol-2-yl)-7-fluoro-4-prop-2-ynyl-1,4-benzoxazin-3-one (CID 14517661) is 6-(3-chloro-4,5,6,7-tetrahydroindazol-2-yl)-7-fluoro-4-prop-2-ynyl-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-(3-chloro-4,5,6,7-tetrahydroindazol-2-yl)-7-fluoro-4-prop-2-ynyl-1,4-benzoxazin-3-one?
The canonical SMILES for 6-(3-chloro-4,5,6,7-tetrahydroindazol-2-yl)-7-fluoro-4-prop-2-ynyl-1,4-benzoxazin-3-one is C#CCN1C(=O)COc2cc(F)c(-n3nc4c(c3Cl)CCCC4)cc21.
What is the InChIKey of 6-(3-chloro-4,5,6,7-tetrahydroindazol-2-yl)-7-fluoro-4-prop-2-ynyl-1,4-benzoxazin-3-one?
The InChIKey is WDOHZYJTAIGBLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClFN3O2/c1-2-7-22-15-9-14(12(20)8-16(15)25-10-17(22)24)23-18(19)11-5-3-4-6-13(11)21-23/h1,8-9H,3-7,10H2.
What are the key properties of 6-(3-chloro-4,5,6,7-tetrahydroindazol-2-yl)-7-fluoro-4-prop-2-ynyl-1,4-benzoxazin-3-one?
6-(3-chloro-4,5,6,7-tetrahydroindazol-2-yl)-7-fluoro-4-prop-2-ynyl-1,4-benzoxazin-3-one has a molecular weight of 359.79 g/mol, XLogP of 2.90, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-chloro-4,5,6,7-tetrahydroindazol-2-yl)-7-fluoro-4-prop-2-ynyl-1,4-benzoxazin-3-one is sourced from PubChem (CID 14517661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).