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

C25H21F2N3O4 — CID 134226481

IUPAC7-fluoro-6-[3-[[2-fluoro-4-(6-methyl-2-pyridinyl)phenoxy]methyl]azetidine-1-carbonyl]-4H-1,4-benzoxazin-3-one
SMILESCc1cccc(-c2ccc(OCC3CN(C(=O)c4cc5c(cc4F)OCC(=O)N5)C3)c(F)c2)n1
InChIInChI=1S/C25H21F2N3O4/c1-14-3-2-4-20(28-14)16-5-6-22(19(27)7-16)33-12-15-10-30(11-15)25(32)17-8-21-23(9-18(17)26)34-13-24(31)29-21/h2-9,15H,10-13H2,1H3,(H,29,31)
InChIKeyBCAPIRXDLMSTJL-UHFFFAOYSA-N
MW465.46 g/mol
LogP3.82
Rot. Bonds5

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

7-fluoro-6-[3-[[2-fluoro-4-(6-methyl-2-pyridinyl)phenoxy]methyl]azetidine-1-carbonyl]-4H-1,4-benzoxazin-3-one (PubChem CID 134226481) has the molecular formula C25H21F2N3O4 and a molecular weight of 465.46 g/mol. Its IUPAC name is 7-fluoro-6-[3-[[2-fluoro-4-(6-methyl-2-pyridinyl)phenoxy]methyl]azetidine-1-carbonyl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name7-fluoro-6-[3-[[2-fluoro-4-(6-methyl-2-pyridinyl)phenoxy]methyl]azetidine-1-carbonyl]-4H-1,4-benzoxazin-3-one
PubChem CID134226481
Molecular FormulaC25H21F2N3O4
Molecular Weight465.46 g/mol
Exact Mass465.15
IUPAC Name7-fluoro-6-[3-[[2-fluoro-4-(6-methyl-2-pyridinyl)phenoxy]methyl]azetidine-1-carbonyl]-4H-1,4-benzoxazin-3-one
SMILESCc1cccc(-c2ccc(OCC3CN(C(=O)c4cc5c(cc4F)OCC(=O)N5)C3)c(F)c2)n1
InChIInChI=1S/C25H21F2N3O4/c1-14-3-2-4-20(28-14)16-5-6-22(19(27)7-16)33-12-15-10-30(11-15)25(32)17-8-21-23(9-18(17)26)34-13-24(31)29-21/h2-9,15H,10-13H2,1H3,(H,29,31)
InChIKeyBCAPIRXDLMSTJL-UHFFFAOYSA-N
XLogP3.82
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.46
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-fluoro-6-[3-[[2-fluoro-4-(6-methyl-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-methyl-2-pyridinyl)phenoxy]methyl]azetidine-1-carbonyl]-4H-1,4-benzoxazin-3-one (CID 134226481) is 7-fluoro-6-[3-[[2-fluoro-4-(6-methyl-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-methyl-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-methyl-2-pyridinyl)phenoxy]methyl]azetidine-1-carbonyl]-4H-1,4-benzoxazin-3-one is Cc1cccc(-c2ccc(OCC3CN(C(=O)c4cc5c(cc4F)OCC(=O)N5)C3)c(F)c2)n1.
What is the InChIKey of 7-fluoro-6-[3-[[2-fluoro-4-(6-methyl-2-pyridinyl)phenoxy]methyl]azetidine-1-carbonyl]-4H-1,4-benzoxazin-3-one?
The InChIKey is BCAPIRXDLMSTJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F2N3O4/c1-14-3-2-4-20(28-14)16-5-6-22(19(27)7-16)33-12-15-10-30(11-15)25(32)17-8-21-23(9-18(17)26)34-13-24(31)29-21/h2-9,15H,10-13H2,1H3,(H,29,31).
What are the key properties of 7-fluoro-6-[3-[[2-fluoro-4-(6-methyl-2-pyridinyl)phenoxy]methyl]azetidine-1-carbonyl]-4H-1,4-benzoxazin-3-one?
7-fluoro-6-[3-[[2-fluoro-4-(6-methyl-2-pyridinyl)phenoxy]methyl]azetidine-1-carbonyl]-4H-1,4-benzoxazin-3-one has a molecular weight of 465.46 g/mol, XLogP of 3.82, 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-methyl-2-pyridinyl)phenoxy]methyl]azetidine-1-carbonyl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 134226481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).