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

C25H21ClFN3O4 — CID 134226673

IUPAC6-[3-[[4-chloro-2-(2-methyl-4-pyridinyl)phenoxy]methyl]azetidine-1-carbonyl]-7-fluoro-4H-1,4-benzoxazin-3-one
SMILESCc1cc(-c2cc(Cl)ccc2OCC2CN(C(=O)c3cc4c(cc3F)OCC(=O)N4)C2)ccn1
InChIInChI=1S/C25H21ClFN3O4/c1-14-6-16(4-5-28-14)18-7-17(26)2-3-22(18)33-12-15-10-30(11-15)25(32)19-8-21-23(9-20(19)27)34-13-24(31)29-21/h2-9,15H,10-13H2,1H3,(H,29,31)
InChIKeyYFNHVLVZXNQKET-UHFFFAOYSA-N
MW481.91 g/mol
LogP4.33
Rot. Bonds5

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

6-[3-[[4-chloro-2-(2-methyl-4-pyridinyl)phenoxy]methyl]azetidine-1-carbonyl]-7-fluoro-4H-1,4-benzoxazin-3-one (PubChem CID 134226673) has the molecular formula C25H21ClFN3O4 and a molecular weight of 481.91 g/mol. Its IUPAC name is 6-[3-[[4-chloro-2-(2-methyl-4-pyridinyl)phenoxy]methyl]azetidine-1-carbonyl]-7-fluoro-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[3-[[4-chloro-2-(2-methyl-4-pyridinyl)phenoxy]methyl]azetidine-1-carbonyl]-7-fluoro-4H-1,4-benzoxazin-3-one
PubChem CID134226673
Molecular FormulaC25H21ClFN3O4
Molecular Weight481.91 g/mol
Exact Mass481.12
IUPAC Name6-[3-[[4-chloro-2-(2-methyl-4-pyridinyl)phenoxy]methyl]azetidine-1-carbonyl]-7-fluoro-4H-1,4-benzoxazin-3-one
SMILESCc1cc(-c2cc(Cl)ccc2OCC2CN(C(=O)c3cc4c(cc3F)OCC(=O)N4)C2)ccn1
InChIInChI=1S/C25H21ClFN3O4/c1-14-6-16(4-5-28-14)18-7-17(26)2-3-22(18)33-12-15-10-30(11-15)25(32)19-8-21-23(9-20(19)27)34-13-24(31)29-21/h2-9,15H,10-13H2,1H3,(H,29,31)
InChIKeyYFNHVLVZXNQKET-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

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

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Related Compounds

CID 117078751
CID 117078751
CID 151245465
CID 151245465
CID 134805475
CID 134805475
CID 2424844
CID 2424844
CID 134806155
CID 134806155
CID 134808870
CID 134808870
CID 45175588
CID 45175588
CID 46034625
CID 46034625
CID 53023907
CID 53023907
CID 123391134
CID 123391134
CID 134226277
CID 134226277
CID 134226283
CID 134226283

Frequently Asked Questions

What is the IUPAC name of 6-[3-[[4-chloro-2-(2-methyl-4-pyridinyl)phenoxy]methyl]azetidine-1-carbonyl]-7-fluoro-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[3-[[4-chloro-2-(2-methyl-4-pyridinyl)phenoxy]methyl]azetidine-1-carbonyl]-7-fluoro-4H-1,4-benzoxazin-3-one (CID 134226673) is 6-[3-[[4-chloro-2-(2-methyl-4-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-(2-methyl-4-pyridinyl)phenoxy]methyl]azetidine-1-carbonyl]-7-fluoro-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[3-[[4-chloro-2-(2-methyl-4-pyridinyl)phenoxy]methyl]azetidine-1-carbonyl]-7-fluoro-4H-1,4-benzoxazin-3-one is Cc1cc(-c2cc(Cl)ccc2OCC2CN(C(=O)c3cc4c(cc3F)OCC(=O)N4)C2)ccn1.
What is the InChIKey of 6-[3-[[4-chloro-2-(2-methyl-4-pyridinyl)phenoxy]methyl]azetidine-1-carbonyl]-7-fluoro-4H-1,4-benzoxazin-3-one?
The InChIKey is YFNHVLVZXNQKET-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClFN3O4/c1-14-6-16(4-5-28-14)18-7-17(26)2-3-22(18)33-12-15-10-30(11-15)25(32)19-8-21-23(9-20(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-(2-methyl-4-pyridinyl)phenoxy]methyl]azetidine-1-carbonyl]-7-fluoro-4H-1,4-benzoxazin-3-one?
6-[3-[[4-chloro-2-(2-methyl-4-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-(2-methyl-4-pyridinyl)phenoxy]methyl]azetidine-1-carbonyl]-7-fluoro-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 134226673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).