6-[3-[(4-tert-butyl-2-chlorophenoxy)methyl]azetidine-1-carbonyl]-7-fluoro-4H-1,4-benzoxazin-3-one

C23H24ClFN2O4 — CID 134226666

IUPAC6-[3-[(4-tert-butyl-2-chlorophenoxy)methyl]azetidine-1-carbonyl]-7-fluoro-4H-1,4-benzoxazin-3-one
SMILESCC(C)(C)c1ccc(OCC2CN(C(=O)c3cc4c(cc3F)OCC(=O)N4)C2)c(Cl)c1
InChIInChI=1S/C23H24ClFN2O4/c1-23(2,3)14-4-5-19(16(24)6-14)30-11-13-9-27(10-13)22(29)15-7-18-20(8-17(15)25)31-12-21(28)26-18/h4-8,13H,9-12H2,1-3H3,(H,26,28)
InChIKeyLQQZBAAJVLKBDL-UHFFFAOYSA-N
MW446.91 g/mol
LogP4.26
Rot. Bonds4

About 6-[3-[(4-tert-butyl-2-chlorophenoxy)methyl]azetidine-1-carbonyl]-7-fluoro-4H-1,4-benzoxazin-3-one

6-[3-[(4-tert-butyl-2-chlorophenoxy)methyl]azetidine-1-carbonyl]-7-fluoro-4H-1,4-benzoxazin-3-one (PubChem CID 134226666) has the molecular formula C23H24ClFN2O4 and a molecular weight of 446.91 g/mol. Its IUPAC name is 6-[3-[(4-tert-butyl-2-chlorophenoxy)methyl]azetidine-1-carbonyl]-7-fluoro-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[3-[(4-tert-butyl-2-chlorophenoxy)methyl]azetidine-1-carbonyl]-7-fluoro-4H-1,4-benzoxazin-3-one
PubChem CID134226666
Molecular FormulaC23H24ClFN2O4
Molecular Weight446.91 g/mol
Exact Mass446.14
IUPAC Name6-[3-[(4-tert-butyl-2-chlorophenoxy)methyl]azetidine-1-carbonyl]-7-fluoro-4H-1,4-benzoxazin-3-one
SMILESCC(C)(C)c1ccc(OCC2CN(C(=O)c3cc4c(cc3F)OCC(=O)N4)C2)c(Cl)c1
InChIInChI=1S/C23H24ClFN2O4/c1-23(2,3)14-4-5-19(16(24)6-14)30-11-13-9-27(10-13)22(29)15-7-18-20(8-17(15)25)31-12-21(28)26-18/h4-8,13H,9-12H2,1-3H3,(H,26,28)
InChIKeyLQQZBAAJVLKBDL-UHFFFAOYSA-N
XLogP4.26
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.91
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[3-[(4-tert-butyl-2-chlorophenoxy)methyl]azetidine-1-carbonyl]-7-fluoro-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[3-[(4-tert-butyl-2-chlorophenoxy)methyl]azetidine-1-carbonyl]-7-fluoro-4H-1,4-benzoxazin-3-one (CID 134226666) is 6-[3-[(4-tert-butyl-2-chlorophenoxy)methyl]azetidine-1-carbonyl]-7-fluoro-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[3-[(4-tert-butyl-2-chlorophenoxy)methyl]azetidine-1-carbonyl]-7-fluoro-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[3-[(4-tert-butyl-2-chlorophenoxy)methyl]azetidine-1-carbonyl]-7-fluoro-4H-1,4-benzoxazin-3-one is CC(C)(C)c1ccc(OCC2CN(C(=O)c3cc4c(cc3F)OCC(=O)N4)C2)c(Cl)c1.
What is the InChIKey of 6-[3-[(4-tert-butyl-2-chlorophenoxy)methyl]azetidine-1-carbonyl]-7-fluoro-4H-1,4-benzoxazin-3-one?
The InChIKey is LQQZBAAJVLKBDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClFN2O4/c1-23(2,3)14-4-5-19(16(24)6-14)30-11-13-9-27(10-13)22(29)15-7-18-20(8-17(15)25)31-12-21(28)26-18/h4-8,13H,9-12H2,1-3H3,(H,26,28).
What are the key properties of 6-[3-[(4-tert-butyl-2-chlorophenoxy)methyl]azetidine-1-carbonyl]-7-fluoro-4H-1,4-benzoxazin-3-one?
6-[3-[(4-tert-butyl-2-chlorophenoxy)methyl]azetidine-1-carbonyl]-7-fluoro-4H-1,4-benzoxazin-3-one has a molecular weight of 446.91 g/mol, XLogP of 4.26, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[(4-tert-butyl-2-chlorophenoxy)methyl]azetidine-1-carbonyl]-7-fluoro-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 134226666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).