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

C21H16ClFN4O5 — CID 134226679

IUPAC6-[3-[[4-chloro-2-(1,3,4-oxadiazol-2-yl)phenoxy]methyl]azetidine-1-carbonyl]-7-fluoro-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2cc(F)c(C(=O)N3CC(COc4ccc(Cl)cc4-c4nnco4)C3)cc2N1
InChIInChI=1S/C21H16ClFN4O5/c22-12-1-2-17(14(3-12)20-26-24-10-32-20)30-8-11-6-27(7-11)21(29)13-4-16-18(5-15(13)23)31-9-19(28)25-16/h1-5,10-11H,6-9H2,(H,25,28)
InChIKeyFQSHSNODSRPRAD-UHFFFAOYSA-N
MW458.83 g/mol
LogP3.01
Rot. Bonds5

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

6-[3-[[4-chloro-2-(1,3,4-oxadiazol-2-yl)phenoxy]methyl]azetidine-1-carbonyl]-7-fluoro-4H-1,4-benzoxazin-3-one (PubChem CID 134226679) has the molecular formula C21H16ClFN4O5 and a molecular weight of 458.83 g/mol. Its IUPAC name is 6-[3-[[4-chloro-2-(1,3,4-oxadiazol-2-yl)phenoxy]methyl]azetidine-1-carbonyl]-7-fluoro-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[3-[[4-chloro-2-(1,3,4-oxadiazol-2-yl)phenoxy]methyl]azetidine-1-carbonyl]-7-fluoro-4H-1,4-benzoxazin-3-one
PubChem CID134226679
Molecular FormulaC21H16ClFN4O5
Molecular Weight458.83 g/mol
Exact Mass458.08
IUPAC Name6-[3-[[4-chloro-2-(1,3,4-oxadiazol-2-yl)phenoxy]methyl]azetidine-1-carbonyl]-7-fluoro-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2cc(F)c(C(=O)N3CC(COc4ccc(Cl)cc4-c4nnco4)C3)cc2N1
InChIInChI=1S/C21H16ClFN4O5/c22-12-1-2-17(14(3-12)20-26-24-10-32-20)30-8-11-6-27(7-11)21(29)13-4-16-18(5-15(13)23)31-9-19(28)25-16/h1-5,10-11H,6-9H2,(H,25,28)
InChIKeyFQSHSNODSRPRAD-UHFFFAOYSA-N
XLogP3.01
TPSA106.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.83
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Launch Full Analysis

Related Compounds

6-[3-[[4-chloro-2-(2-fluoro-4-pyridinyl)phenoxy]methyl]azetidine-1-carbonyl]-7-fluoro-4H-1,4-benzoxazin-3-one
CID 134226469
6-[3-[[4-chloro-2-(6-methyl-3-pyridinyl)phenoxy]methyl]azetidine-1-carbonyl]-7-fluoro-4H-1,4-benzoxazin-3-one
CID 134226324
6-[3-[[4-chloro-2-(1-methylpyrazol-3-yl)phenoxy]methyl]azetidine-1-carbonyl]-7-fluoro-4H-1,4-benzoxazin-3-one
CID 134226513
6-[3-[[4-chloro-2-(2-ethyl-3-pyridinyl)phenoxy]methyl]azetidine-1-carbonyl]-7-fluoro-4H-1,4-benzoxazin-3-one
CID 134226347
6-[3-[(4-tert-butyl-2-chlorophenoxy)methyl]azetidine-1-carbonyl]-7-fluoro-4H-1,4-benzoxazin-3-one
CID 134226666
6-[3-[(4-chloro-3-fluorophenoxy)methyl]azetidine-1-carbonyl]-7-fluoro-4H-1,4-benzoxazin-3-one
CID 134226583
6-[3-(1,3-benzothiazol-4-yloxymethyl)azetidine-1-carbonyl]-7-fluoro-4H-1,4-benzoxazin-3-one
CID 134226643
6-[3-[[4-(2,4-dimethyl-1,3-thiazol-5-yl)-2-fluorophenoxy]methyl]azetidine-1-carbonyl]-7-fluoro-4H-1,4-benzoxazin-3-one
CID 134226683
6-[3-[[4-(3,6-dihydro-2H-pyran-4-yl)-2-fluorophenoxy]methyl]azetidine-1-carbonyl]-7-fluoro-4H-1,4-benzoxazin-3-one
CID 134226338
7-fluoro-6-[3-[(2-methyl-2,3-dihydro-1,3-benzothiazol-6-yl)oxymethyl]azetidine-1-carbonyl]-4H-1,4-benzoxazin-3-one
CID 134239099
6-[3-[[4-chloro-2-(2-chloro-4-pyridinyl)phenoxy]methyl]azetidine-1-carbonyl]-7-fluoro-4H-chromen-3-one
CID 159720553
6-[3-[[4-[(1E,3Z)-1-amino-6,6,6-trifluoro-5-methylhexa-1,3-dien-2-yl]-2-fluorophenoxy]methyl]azetidine-1-carbonyl]-7-fluoro-4H-1,4-benzoxazin-3-one
CID 155086722

Frequently Asked Questions

What is the IUPAC name of 6-[3-[[4-chloro-2-(1,3,4-oxadiazol-2-yl)phenoxy]methyl]azetidine-1-carbonyl]-7-fluoro-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[3-[[4-chloro-2-(1,3,4-oxadiazol-2-yl)phenoxy]methyl]azetidine-1-carbonyl]-7-fluoro-4H-1,4-benzoxazin-3-one (CID 134226679) is 6-[3-[[4-chloro-2-(1,3,4-oxadiazol-2-yl)phenoxy]methyl]azetidine-1-carbonyl]-7-fluoro-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[3-[[4-chloro-2-(1,3,4-oxadiazol-2-yl)phenoxy]methyl]azetidine-1-carbonyl]-7-fluoro-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[3-[[4-chloro-2-(1,3,4-oxadiazol-2-yl)phenoxy]methyl]azetidine-1-carbonyl]-7-fluoro-4H-1,4-benzoxazin-3-one is O=C1COc2cc(F)c(C(=O)N3CC(COc4ccc(Cl)cc4-c4nnco4)C3)cc2N1.
What is the InChIKey of 6-[3-[[4-chloro-2-(1,3,4-oxadiazol-2-yl)phenoxy]methyl]azetidine-1-carbonyl]-7-fluoro-4H-1,4-benzoxazin-3-one?
The InChIKey is FQSHSNODSRPRAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClFN4O5/c22-12-1-2-17(14(3-12)20-26-24-10-32-20)30-8-11-6-27(7-11)21(29)13-4-16-18(5-15(13)23)31-9-19(28)25-16/h1-5,10-11H,6-9H2,(H,25,28).
What are the key properties of 6-[3-[[4-chloro-2-(1,3,4-oxadiazol-2-yl)phenoxy]methyl]azetidine-1-carbonyl]-7-fluoro-4H-1,4-benzoxazin-3-one?
6-[3-[[4-chloro-2-(1,3,4-oxadiazol-2-yl)phenoxy]methyl]azetidine-1-carbonyl]-7-fluoro-4H-1,4-benzoxazin-3-one has a molecular weight of 458.83 g/mol, XLogP of 3.01, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[[4-chloro-2-(1,3,4-oxadiazol-2-yl)phenoxy]methyl]azetidine-1-carbonyl]-7-fluoro-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 134226679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).