6-[3-[1-(2,6-difluorophenoxy)ethyl]azetidine-1-carbonyl]-7-fluoro-4H-1,4-benzoxazin-3-one

C20H17F3N2O4 — CID 134226409

IUPAC6-[3-[1-(2,6-difluorophenoxy)ethyl]azetidine-1-carbonyl]-7-fluoro-4H-1,4-benzoxazin-3-one
SMILESCC(Oc1c(F)cccc1F)C1CN(C(=O)c2cc3c(cc2F)OCC(=O)N3)C1
InChIInChI=1S/C20H17F3N2O4/c1-10(29-19-13(21)3-2-4-14(19)22)11-7-25(8-11)20(27)12-5-16-17(6-15(12)23)28-9-18(26)24-16/h2-6,10-11H,7-9H2,1H3,(H,24,26)
InChIKeyWIQUNEZCGRPGDT-UHFFFAOYSA-N
MW406.36 g/mol
LogP2.97
Rot. Bonds4

About 6-[3-[1-(2,6-difluorophenoxy)ethyl]azetidine-1-carbonyl]-7-fluoro-4H-1,4-benzoxazin-3-one

6-[3-[1-(2,6-difluorophenoxy)ethyl]azetidine-1-carbonyl]-7-fluoro-4H-1,4-benzoxazin-3-one (PubChem CID 134226409) has the molecular formula C20H17F3N2O4 and a molecular weight of 406.36 g/mol. Its IUPAC name is 6-[3-[1-(2,6-difluorophenoxy)ethyl]azetidine-1-carbonyl]-7-fluoro-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[3-[1-(2,6-difluorophenoxy)ethyl]azetidine-1-carbonyl]-7-fluoro-4H-1,4-benzoxazin-3-one
PubChem CID134226409
Molecular FormulaC20H17F3N2O4
Molecular Weight406.36 g/mol
Exact Mass406.11
IUPAC Name6-[3-[1-(2,6-difluorophenoxy)ethyl]azetidine-1-carbonyl]-7-fluoro-4H-1,4-benzoxazin-3-one
SMILESCC(Oc1c(F)cccc1F)C1CN(C(=O)c2cc3c(cc2F)OCC(=O)N3)C1
InChIInChI=1S/C20H17F3N2O4/c1-10(29-19-13(21)3-2-4-14(19)22)11-7-25(8-11)20(27)12-5-16-17(6-15(12)23)28-9-18(26)24-16/h2-6,10-11H,7-9H2,1H3,(H,24,26)
InChIKeyWIQUNEZCGRPGDT-UHFFFAOYSA-N
XLogP2.97
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.36
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[3-[1-(2,6-difluorophenoxy)ethyl]azetidine-1-carbonyl]-7-fluoro-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[3-[1-(2,6-difluorophenoxy)ethyl]azetidine-1-carbonyl]-7-fluoro-4H-1,4-benzoxazin-3-one (CID 134226409) is 6-[3-[1-(2,6-difluorophenoxy)ethyl]azetidine-1-carbonyl]-7-fluoro-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[3-[1-(2,6-difluorophenoxy)ethyl]azetidine-1-carbonyl]-7-fluoro-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[3-[1-(2,6-difluorophenoxy)ethyl]azetidine-1-carbonyl]-7-fluoro-4H-1,4-benzoxazin-3-one is CC(Oc1c(F)cccc1F)C1CN(C(=O)c2cc3c(cc2F)OCC(=O)N3)C1.
What is the InChIKey of 6-[3-[1-(2,6-difluorophenoxy)ethyl]azetidine-1-carbonyl]-7-fluoro-4H-1,4-benzoxazin-3-one?
The InChIKey is WIQUNEZCGRPGDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N2O4/c1-10(29-19-13(21)3-2-4-14(19)22)11-7-25(8-11)20(27)12-5-16-17(6-15(12)23)28-9-18(26)24-16/h2-6,10-11H,7-9H2,1H3,(H,24,26).
What are the key properties of 6-[3-[1-(2,6-difluorophenoxy)ethyl]azetidine-1-carbonyl]-7-fluoro-4H-1,4-benzoxazin-3-one?
6-[3-[1-(2,6-difluorophenoxy)ethyl]azetidine-1-carbonyl]-7-fluoro-4H-1,4-benzoxazin-3-one has a molecular weight of 406.36 g/mol, XLogP of 2.97, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[1-(2,6-difluorophenoxy)ethyl]azetidine-1-carbonyl]-7-fluoro-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 134226409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).