7-fluoro-6-[3-[[2-fluoro-4-(6-fluoro-2-pyridinyl)phenoxy]methyl]azetidine-1-carbonyl]-4H-1,4-benzoxazin-3-one

C24H18F3N3O4 — CID 134226623

IUPAC7-fluoro-6-[3-[[2-fluoro-4-(6-fluoro-2-pyridinyl)phenoxy]methyl]azetidine-1-carbonyl]-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2cc(F)c(C(=O)N3CC(COc4ccc(-c5cccc(F)n5)cc4F)C3)cc2N1
InChIInChI=1S/C24H18F3N3O4/c25-16-8-21-19(29-23(31)12-34-21)7-15(16)24(32)30-9-13(10-30)11-33-20-5-4-14(6-17(20)26)18-2-1-3-22(27)28-18/h1-8,13H,9-12H2,(H,29,31)
InChIKeyCWVMNDTUTBCAPX-UHFFFAOYSA-N
MW469.42 g/mol
LogP3.65
Rot. Bonds5

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

7-fluoro-6-[3-[[2-fluoro-4-(6-fluoro-2-pyridinyl)phenoxy]methyl]azetidine-1-carbonyl]-4H-1,4-benzoxazin-3-one (PubChem CID 134226623) has the molecular formula C24H18F3N3O4 and a molecular weight of 469.42 g/mol. Its IUPAC name is 7-fluoro-6-[3-[[2-fluoro-4-(6-fluoro-2-pyridinyl)phenoxy]methyl]azetidine-1-carbonyl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name7-fluoro-6-[3-[[2-fluoro-4-(6-fluoro-2-pyridinyl)phenoxy]methyl]azetidine-1-carbonyl]-4H-1,4-benzoxazin-3-one
PubChem CID134226623
Molecular FormulaC24H18F3N3O4
Molecular Weight469.42 g/mol
Exact Mass469.12
IUPAC Name7-fluoro-6-[3-[[2-fluoro-4-(6-fluoro-2-pyridinyl)phenoxy]methyl]azetidine-1-carbonyl]-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2cc(F)c(C(=O)N3CC(COc4ccc(-c5cccc(F)n5)cc4F)C3)cc2N1
InChIInChI=1S/C24H18F3N3O4/c25-16-8-21-19(29-23(31)12-34-21)7-15(16)24(32)30-9-13(10-30)11-33-20-5-4-14(6-17(20)26)18-2-1-3-22(27)28-18/h1-8,13H,9-12H2,(H,29,31)
InChIKeyCWVMNDTUTBCAPX-UHFFFAOYSA-N
XLogP3.65
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.42
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-fluoro-6-[3-[[2-fluoro-4-(6-fluoro-2-pyridinyl)phenoxy]methyl]azetidine-1-carbonyl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 7-fluoro-6-[3-[[2-fluoro-4-(6-fluoro-2-pyridinyl)phenoxy]methyl]azetidine-1-carbonyl]-4H-1,4-benzoxazin-3-one (CID 134226623) is 7-fluoro-6-[3-[[2-fluoro-4-(6-fluoro-2-pyridinyl)phenoxy]methyl]azetidine-1-carbonyl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 7-fluoro-6-[3-[[2-fluoro-4-(6-fluoro-2-pyridinyl)phenoxy]methyl]azetidine-1-carbonyl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 7-fluoro-6-[3-[[2-fluoro-4-(6-fluoro-2-pyridinyl)phenoxy]methyl]azetidine-1-carbonyl]-4H-1,4-benzoxazin-3-one is O=C1COc2cc(F)c(C(=O)N3CC(COc4ccc(-c5cccc(F)n5)cc4F)C3)cc2N1.
What is the InChIKey of 7-fluoro-6-[3-[[2-fluoro-4-(6-fluoro-2-pyridinyl)phenoxy]methyl]azetidine-1-carbonyl]-4H-1,4-benzoxazin-3-one?
The InChIKey is CWVMNDTUTBCAPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F3N3O4/c25-16-8-21-19(29-23(31)12-34-21)7-15(16)24(32)30-9-13(10-30)11-33-20-5-4-14(6-17(20)26)18-2-1-3-22(27)28-18/h1-8,13H,9-12H2,(H,29,31).
What are the key properties of 7-fluoro-6-[3-[[2-fluoro-4-(6-fluoro-2-pyridinyl)phenoxy]methyl]azetidine-1-carbonyl]-4H-1,4-benzoxazin-3-one?
7-fluoro-6-[3-[[2-fluoro-4-(6-fluoro-2-pyridinyl)phenoxy]methyl]azetidine-1-carbonyl]-4H-1,4-benzoxazin-3-one has a molecular weight of 469.42 g/mol, XLogP of 3.65, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-6-[3-[[2-fluoro-4-(6-fluoro-2-pyridinyl)phenoxy]methyl]azetidine-1-carbonyl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 134226623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).