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

C25H20F3N3O4 — CID 134226532

IUPAC7-fluoro-6-[3-[[2-fluoro-4-(6-fluoro-2-methyl-3-pyridinyl)phenoxy]methyl]azetidine-1-carbonyl]-4H-1,4-benzoxazin-3-one
SMILESCc1nc(F)ccc1-c1ccc(OCC2CN(C(=O)c3cc4c(cc3F)OCC(=O)N4)C2)c(F)c1
InChIInChI=1S/C25H20F3N3O4/c1-13-16(3-5-23(28)29-13)15-2-4-21(19(27)6-15)34-11-14-9-31(10-14)25(33)17-7-20-22(8-18(17)26)35-12-24(32)30-20/h2-8,14H,9-12H2,1H3,(H,30,32)
InChIKeyRMELQRYKWYCUFB-UHFFFAOYSA-N
MW483.45 g/mol
LogP3.96
Rot. Bonds5

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

7-fluoro-6-[3-[[2-fluoro-4-(6-fluoro-2-methyl-3-pyridinyl)phenoxy]methyl]azetidine-1-carbonyl]-4H-1,4-benzoxazin-3-one (PubChem CID 134226532) has the molecular formula C25H20F3N3O4 and a molecular weight of 483.45 g/mol. Its IUPAC name is 7-fluoro-6-[3-[[2-fluoro-4-(6-fluoro-2-methyl-3-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-methyl-3-pyridinyl)phenoxy]methyl]azetidine-1-carbonyl]-4H-1,4-benzoxazin-3-one
PubChem CID134226532
Molecular FormulaC25H20F3N3O4
Molecular Weight483.45 g/mol
Exact Mass483.14
IUPAC Name7-fluoro-6-[3-[[2-fluoro-4-(6-fluoro-2-methyl-3-pyridinyl)phenoxy]methyl]azetidine-1-carbonyl]-4H-1,4-benzoxazin-3-one
SMILESCc1nc(F)ccc1-c1ccc(OCC2CN(C(=O)c3cc4c(cc3F)OCC(=O)N4)C2)c(F)c1
InChIInChI=1S/C25H20F3N3O4/c1-13-16(3-5-23(28)29-13)15-2-4-21(19(27)6-15)34-11-14-9-31(10-14)25(33)17-7-20-22(8-18(17)26)35-12-24(32)30-20/h2-8,14H,9-12H2,1H3,(H,30,32)
InChIKeyRMELQRYKWYCUFB-UHFFFAOYSA-N
XLogP3.96
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.45
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-fluoro-6-[3-[[2-fluoro-4-(6-fluoro-2-methyl-3-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-methyl-3-pyridinyl)phenoxy]methyl]azetidine-1-carbonyl]-4H-1,4-benzoxazin-3-one (CID 134226532) is 7-fluoro-6-[3-[[2-fluoro-4-(6-fluoro-2-methyl-3-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-methyl-3-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-methyl-3-pyridinyl)phenoxy]methyl]azetidine-1-carbonyl]-4H-1,4-benzoxazin-3-one is Cc1nc(F)ccc1-c1ccc(OCC2CN(C(=O)c3cc4c(cc3F)OCC(=O)N4)C2)c(F)c1.
What is the InChIKey of 7-fluoro-6-[3-[[2-fluoro-4-(6-fluoro-2-methyl-3-pyridinyl)phenoxy]methyl]azetidine-1-carbonyl]-4H-1,4-benzoxazin-3-one?
The InChIKey is RMELQRYKWYCUFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F3N3O4/c1-13-16(3-5-23(28)29-13)15-2-4-21(19(27)6-15)34-11-14-9-31(10-14)25(33)17-7-20-22(8-18(17)26)35-12-24(32)30-20/h2-8,14H,9-12H2,1H3,(H,30,32).
What are the key properties of 7-fluoro-6-[3-[[2-fluoro-4-(6-fluoro-2-methyl-3-pyridinyl)phenoxy]methyl]azetidine-1-carbonyl]-4H-1,4-benzoxazin-3-one?
7-fluoro-6-[3-[[2-fluoro-4-(6-fluoro-2-methyl-3-pyridinyl)phenoxy]methyl]azetidine-1-carbonyl]-4H-1,4-benzoxazin-3-one has a molecular weight of 483.45 g/mol, XLogP of 3.96, 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-methyl-3-pyridinyl)phenoxy]methyl]azetidine-1-carbonyl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 134226532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).