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

C17H17ClFN3O2 — CID 14517625

IUPAC6-(3-chloro-4,5,6,7-tetrahydroindazol-2-yl)-4-ethyl-7-fluoro-1,4-benzoxazin-3-one
SMILESCCN1C(=O)COc2cc(F)c(-n3nc4c(c3Cl)CCCC4)cc21
InChIInChI=1S/C17H17ClFN3O2/c1-2-21-14-8-13(11(19)7-15(14)24-9-16(21)23)22-17(18)10-5-3-4-6-12(10)20-22/h7-8H,2-6,9H2,1H3
InChIKeyLRMBEFOCJBJLJI-UHFFFAOYSA-N
MW349.79 g/mol
LogP3.29
Rot. Bonds2

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

6-(3-chloro-4,5,6,7-tetrahydroindazol-2-yl)-4-ethyl-7-fluoro-1,4-benzoxazin-3-one (PubChem CID 14517625) has the molecular formula C17H17ClFN3O2 and a molecular weight of 349.79 g/mol. Its IUPAC name is 6-(3-chloro-4,5,6,7-tetrahydroindazol-2-yl)-4-ethyl-7-fluoro-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-(3-chloro-4,5,6,7-tetrahydroindazol-2-yl)-4-ethyl-7-fluoro-1,4-benzoxazin-3-one
PubChem CID14517625
Molecular FormulaC17H17ClFN3O2
Molecular Weight349.79 g/mol
Exact Mass349.10
IUPAC Name6-(3-chloro-4,5,6,7-tetrahydroindazol-2-yl)-4-ethyl-7-fluoro-1,4-benzoxazin-3-one
SMILESCCN1C(=O)COc2cc(F)c(-n3nc4c(c3Cl)CCCC4)cc21
InChIInChI=1S/C17H17ClFN3O2/c1-2-21-14-8-13(11(19)7-15(14)24-9-16(21)23)22-17(18)10-5-3-4-6-12(10)20-22/h7-8H,2-6,9H2,1H3
InChIKeyLRMBEFOCJBJLJI-UHFFFAOYSA-N
XLogP3.29
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.79
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-(3-chloro-4,5,6,7-tetrahydroindazol-2-yl)-4-ethyl-7-fluoro-1,4-benzoxazin-3-one?
The IUPAC name of 6-(3-chloro-4,5,6,7-tetrahydroindazol-2-yl)-4-ethyl-7-fluoro-1,4-benzoxazin-3-one (CID 14517625) is 6-(3-chloro-4,5,6,7-tetrahydroindazol-2-yl)-4-ethyl-7-fluoro-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-(3-chloro-4,5,6,7-tetrahydroindazol-2-yl)-4-ethyl-7-fluoro-1,4-benzoxazin-3-one?
The canonical SMILES for 6-(3-chloro-4,5,6,7-tetrahydroindazol-2-yl)-4-ethyl-7-fluoro-1,4-benzoxazin-3-one is CCN1C(=O)COc2cc(F)c(-n3nc4c(c3Cl)CCCC4)cc21.
What is the InChIKey of 6-(3-chloro-4,5,6,7-tetrahydroindazol-2-yl)-4-ethyl-7-fluoro-1,4-benzoxazin-3-one?
The InChIKey is LRMBEFOCJBJLJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClFN3O2/c1-2-21-14-8-13(11(19)7-15(14)24-9-16(21)23)22-17(18)10-5-3-4-6-12(10)20-22/h7-8H,2-6,9H2,1H3.
What are the key properties of 6-(3-chloro-4,5,6,7-tetrahydroindazol-2-yl)-4-ethyl-7-fluoro-1,4-benzoxazin-3-one?
6-(3-chloro-4,5,6,7-tetrahydroindazol-2-yl)-4-ethyl-7-fluoro-1,4-benzoxazin-3-one has a molecular weight of 349.79 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 6-(3-chloro-4,5,6,7-tetrahydroindazol-2-yl)-4-ethyl-7-fluoro-1,4-benzoxazin-3-one is sourced from PubChem (CID 14517625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).