5-[1-[(2-ethyl-5-fluoro-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]azetidin-3-yl]oxy-6-fluoro-N'-methylpyridine-2-carbohydrazide

C21H23F2N5O4 — CID 178131849

IUPAC5-[1-[(2-ethyl-5-fluoro-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]azetidin-3-yl]oxy-6-fluoro-N'-methylpyridine-2-carbohydrazide
SMILESCCC1Oc2ccc(CN3CC(Oc4ccc(C(=O)NNC)nc4F)C3)c(F)c2NC1=O
InChIInChI=1S/C21H23F2N5O4/c1-3-14-21(30)26-18-15(32-14)6-4-11(17(18)22)8-28-9-12(10-28)31-16-7-5-13(25-19(16)23)20(29)27-24-2/h4-7,12,14,24H,3,8-10H2,1-2H3,(H,26,30)(H,27,29)
InChIKeyGBHYYQIDQYFTCR-UHFFFAOYSA-N
MW447.44 g/mol
LogP1.60
Rot. Bonds7

About 5-[1-[(2-ethyl-5-fluoro-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]azetidin-3-yl]oxy-6-fluoro-N'-methylpyridine-2-carbohydrazide

5-[1-[(2-ethyl-5-fluoro-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]azetidin-3-yl]oxy-6-fluoro-N'-methylpyridine-2-carbohydrazide (PubChem CID 178131849) has the molecular formula C21H23F2N5O4 and a molecular weight of 447.44 g/mol. Its IUPAC name is 5-[1-[(2-ethyl-5-fluoro-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]azetidin-3-yl]oxy-6-fluoro-N'-methylpyridine-2-carbohydrazide.

Molecular Properties

Compound Name5-[1-[(2-ethyl-5-fluoro-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]azetidin-3-yl]oxy-6-fluoro-N'-methylpyridine-2-carbohydrazide
PubChem CID178131849
Molecular FormulaC21H23F2N5O4
Molecular Weight447.44 g/mol
Exact Mass447.17
IUPAC Name5-[1-[(2-ethyl-5-fluoro-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]azetidin-3-yl]oxy-6-fluoro-N'-methylpyridine-2-carbohydrazide
SMILESCCC1Oc2ccc(CN3CC(Oc4ccc(C(=O)NNC)nc4F)C3)c(F)c2NC1=O
InChIInChI=1S/C21H23F2N5O4/c1-3-14-21(30)26-18-15(32-14)6-4-11(17(18)22)8-28-9-12(10-28)31-16-7-5-13(25-19(16)23)20(29)27-24-2/h4-7,12,14,24H,3,8-10H2,1-2H3,(H,26,30)(H,27,29)
InChIKeyGBHYYQIDQYFTCR-UHFFFAOYSA-N
XLogP1.60
TPSA104.82 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.44
LogP ≤ 51.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[1-[(2-ethyl-5-fluoro-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]azetidin-3-yl]oxy-6-fluoro-N'-methylpyridine-2-carbohydrazide?
The IUPAC name of 5-[1-[(2-ethyl-5-fluoro-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]azetidin-3-yl]oxy-6-fluoro-N'-methylpyridine-2-carbohydrazide (CID 178131849) is 5-[1-[(2-ethyl-5-fluoro-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]azetidin-3-yl]oxy-6-fluoro-N'-methylpyridine-2-carbohydrazide.
What is the SMILES notation for 5-[1-[(2-ethyl-5-fluoro-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]azetidin-3-yl]oxy-6-fluoro-N'-methylpyridine-2-carbohydrazide?
The canonical SMILES for 5-[1-[(2-ethyl-5-fluoro-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]azetidin-3-yl]oxy-6-fluoro-N'-methylpyridine-2-carbohydrazide is CCC1Oc2ccc(CN3CC(Oc4ccc(C(=O)NNC)nc4F)C3)c(F)c2NC1=O.
What is the InChIKey of 5-[1-[(2-ethyl-5-fluoro-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]azetidin-3-yl]oxy-6-fluoro-N'-methylpyridine-2-carbohydrazide?
The InChIKey is GBHYYQIDQYFTCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F2N5O4/c1-3-14-21(30)26-18-15(32-14)6-4-11(17(18)22)8-28-9-12(10-28)31-16-7-5-13(25-19(16)23)20(29)27-24-2/h4-7,12,14,24H,3,8-10H2,1-2H3,(H,26,30)(H,27,29).
What are the key properties of 5-[1-[(2-ethyl-5-fluoro-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]azetidin-3-yl]oxy-6-fluoro-N'-methylpyridine-2-carbohydrazide?
5-[1-[(2-ethyl-5-fluoro-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]azetidin-3-yl]oxy-6-fluoro-N'-methylpyridine-2-carbohydrazide has a molecular weight of 447.44 g/mol, XLogP of 1.60, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[(2-ethyl-5-fluoro-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]azetidin-3-yl]oxy-6-fluoro-N'-methylpyridine-2-carbohydrazide is sourced from PubChem (CID 178131849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).