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

C25H21ClFN3O4 — CID 134226324

IUPAC6-[3-[[4-chloro-2-(6-methyl-3-pyridinyl)phenoxy]methyl]azetidine-1-carbonyl]-7-fluoro-4H-1,4-benzoxazin-3-one
SMILESCc1ccc(-c2cc(Cl)ccc2OCC2CN(C(=O)c3cc4c(cc3F)OCC(=O)N4)C2)cn1
InChIInChI=1S/C25H21ClFN3O4/c1-14-2-3-16(9-28-14)18-6-17(26)4-5-22(18)33-12-15-10-30(11-15)25(32)19-7-21-23(8-20(19)27)34-13-24(31)29-21/h2-9,15H,10-13H2,1H3,(H,29,31)
InChIKeyDHJGENRHMJYXRR-UHFFFAOYSA-N
MW481.91 g/mol
LogP4.33
Rot. Bonds5

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

6-[3-[[4-chloro-2-(6-methyl-3-pyridinyl)phenoxy]methyl]azetidine-1-carbonyl]-7-fluoro-4H-1,4-benzoxazin-3-one (PubChem CID 134226324) has the molecular formula C25H21ClFN3O4 and a molecular weight of 481.91 g/mol. Its IUPAC name is 6-[3-[[4-chloro-2-(6-methyl-3-pyridinyl)phenoxy]methyl]azetidine-1-carbonyl]-7-fluoro-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[3-[[4-chloro-2-(6-methyl-3-pyridinyl)phenoxy]methyl]azetidine-1-carbonyl]-7-fluoro-4H-1,4-benzoxazin-3-one
PubChem CID134226324
Molecular FormulaC25H21ClFN3O4
Molecular Weight481.91 g/mol
Exact Mass481.12
IUPAC Name6-[3-[[4-chloro-2-(6-methyl-3-pyridinyl)phenoxy]methyl]azetidine-1-carbonyl]-7-fluoro-4H-1,4-benzoxazin-3-one
SMILESCc1ccc(-c2cc(Cl)ccc2OCC2CN(C(=O)c3cc4c(cc3F)OCC(=O)N4)C2)cn1
InChIInChI=1S/C25H21ClFN3O4/c1-14-2-3-16(9-28-14)18-6-17(26)4-5-22(18)33-12-15-10-30(11-15)25(32)19-7-21-23(8-20(19)27)34-13-24(31)29-21/h2-9,15H,10-13H2,1H3,(H,29,31)
InChIKeyDHJGENRHMJYXRR-UHFFFAOYSA-N
XLogP4.33
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.91
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[3-[[4-chloro-2-(6-methyl-3-pyridinyl)phenoxy]methyl]azetidine-1-carbonyl]-7-fluoro-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[3-[[4-chloro-2-(6-methyl-3-pyridinyl)phenoxy]methyl]azetidine-1-carbonyl]-7-fluoro-4H-1,4-benzoxazin-3-one (CID 134226324) is 6-[3-[[4-chloro-2-(6-methyl-3-pyridinyl)phenoxy]methyl]azetidine-1-carbonyl]-7-fluoro-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[3-[[4-chloro-2-(6-methyl-3-pyridinyl)phenoxy]methyl]azetidine-1-carbonyl]-7-fluoro-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[3-[[4-chloro-2-(6-methyl-3-pyridinyl)phenoxy]methyl]azetidine-1-carbonyl]-7-fluoro-4H-1,4-benzoxazin-3-one is Cc1ccc(-c2cc(Cl)ccc2OCC2CN(C(=O)c3cc4c(cc3F)OCC(=O)N4)C2)cn1.
What is the InChIKey of 6-[3-[[4-chloro-2-(6-methyl-3-pyridinyl)phenoxy]methyl]azetidine-1-carbonyl]-7-fluoro-4H-1,4-benzoxazin-3-one?
The InChIKey is DHJGENRHMJYXRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClFN3O4/c1-14-2-3-16(9-28-14)18-6-17(26)4-5-22(18)33-12-15-10-30(11-15)25(32)19-7-21-23(8-20(19)27)34-13-24(31)29-21/h2-9,15H,10-13H2,1H3,(H,29,31).
What are the key properties of 6-[3-[[4-chloro-2-(6-methyl-3-pyridinyl)phenoxy]methyl]azetidine-1-carbonyl]-7-fluoro-4H-1,4-benzoxazin-3-one?
6-[3-[[4-chloro-2-(6-methyl-3-pyridinyl)phenoxy]methyl]azetidine-1-carbonyl]-7-fluoro-4H-1,4-benzoxazin-3-one has a molecular weight of 481.91 g/mol, XLogP of 4.33, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[[4-chloro-2-(6-methyl-3-pyridinyl)phenoxy]methyl]azetidine-1-carbonyl]-7-fluoro-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 134226324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).