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

C24H19ClFN3O4 — CID 134226375

IUPAC6-[3-[(4-chloro-2-pyridin-2-ylphenoxy)methyl]azetidine-1-carbonyl]-7-fluoro-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2cc(F)c(C(=O)N3CC(COc4ccc(Cl)cc4-c4ccccn4)C3)cc2N1
InChIInChI=1S/C24H19ClFN3O4/c25-15-4-5-21(17(7-15)19-3-1-2-6-27-19)32-12-14-10-29(11-14)24(31)16-8-20-22(9-18(16)26)33-13-23(30)28-20/h1-9,14H,10-13H2,(H,28,30)
InChIKeySZHQQNRJOIKBDX-UHFFFAOYSA-N
MW467.88 g/mol
LogP4.02
Rot. Bonds5

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

6-[3-[(4-chloro-2-pyridin-2-ylphenoxy)methyl]azetidine-1-carbonyl]-7-fluoro-4H-1,4-benzoxazin-3-one (PubChem CID 134226375) has the molecular formula C24H19ClFN3O4 and a molecular weight of 467.88 g/mol. Its IUPAC name is 6-[3-[(4-chloro-2-pyridin-2-ylphenoxy)methyl]azetidine-1-carbonyl]-7-fluoro-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[3-[(4-chloro-2-pyridin-2-ylphenoxy)methyl]azetidine-1-carbonyl]-7-fluoro-4H-1,4-benzoxazin-3-one
PubChem CID134226375
Molecular FormulaC24H19ClFN3O4
Molecular Weight467.88 g/mol
Exact Mass467.10
IUPAC Name6-[3-[(4-chloro-2-pyridin-2-ylphenoxy)methyl]azetidine-1-carbonyl]-7-fluoro-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2cc(F)c(C(=O)N3CC(COc4ccc(Cl)cc4-c4ccccn4)C3)cc2N1
InChIInChI=1S/C24H19ClFN3O4/c25-15-4-5-21(17(7-15)19-3-1-2-6-27-19)32-12-14-10-29(11-14)24(31)16-8-20-22(9-18(16)26)33-13-23(30)28-20/h1-9,14H,10-13H2,(H,28,30)
InChIKeySZHQQNRJOIKBDX-UHFFFAOYSA-N
XLogP4.02
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.88
LogP ≤ 54.02
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-pyridin-2-ylphenoxy)methyl]azetidine-1-carbonyl]-7-fluoro-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[3-[(4-chloro-2-pyridin-2-ylphenoxy)methyl]azetidine-1-carbonyl]-7-fluoro-4H-1,4-benzoxazin-3-one (CID 134226375) is 6-[3-[(4-chloro-2-pyridin-2-ylphenoxy)methyl]azetidine-1-carbonyl]-7-fluoro-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[3-[(4-chloro-2-pyridin-2-ylphenoxy)methyl]azetidine-1-carbonyl]-7-fluoro-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[3-[(4-chloro-2-pyridin-2-ylphenoxy)methyl]azetidine-1-carbonyl]-7-fluoro-4H-1,4-benzoxazin-3-one is O=C1COc2cc(F)c(C(=O)N3CC(COc4ccc(Cl)cc4-c4ccccn4)C3)cc2N1.
What is the InChIKey of 6-[3-[(4-chloro-2-pyridin-2-ylphenoxy)methyl]azetidine-1-carbonyl]-7-fluoro-4H-1,4-benzoxazin-3-one?
The InChIKey is SZHQQNRJOIKBDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClFN3O4/c25-15-4-5-21(17(7-15)19-3-1-2-6-27-19)32-12-14-10-29(11-14)24(31)16-8-20-22(9-18(16)26)33-13-23(30)28-20/h1-9,14H,10-13H2,(H,28,30).
What are the key properties of 6-[3-[(4-chloro-2-pyridin-2-ylphenoxy)methyl]azetidine-1-carbonyl]-7-fluoro-4H-1,4-benzoxazin-3-one?
6-[3-[(4-chloro-2-pyridin-2-ylphenoxy)methyl]azetidine-1-carbonyl]-7-fluoro-4H-1,4-benzoxazin-3-one has a molecular weight of 467.88 g/mol, XLogP of 4.02, 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-pyridin-2-ylphenoxy)methyl]azetidine-1-carbonyl]-7-fluoro-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 134226375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).