6-[3-[[4-(3,6-dihydro-2H-pyran-4-yl)-2-fluorophenoxy]methyl]azetidine-1-carbonyl]-7-fluoro-4H-1,4-benzoxazin-3-one

C24H22F2N2O5 — CID 134226338

IUPAC6-[3-[[4-(3,6-dihydro-2H-pyran-4-yl)-2-fluorophenoxy]methyl]azetidine-1-carbonyl]-7-fluoro-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2cc(F)c(C(=O)N3CC(COc4ccc(C5=CCOCC5)cc4F)C3)cc2N1
InChIInChI=1S/C24H22F2N2O5/c25-18-9-22-20(27-23(29)13-33-22)8-17(18)24(30)28-10-14(11-28)12-32-21-2-1-16(7-19(21)26)15-3-5-31-6-4-15/h1-3,7-9,14H,4-6,10-13H2,(H,27,29)
InChIKeyXKOOBDFLRYJVEJ-UHFFFAOYSA-N
MW456.45 g/mol
LogP3.25
Rot. Bonds5

About 6-[3-[[4-(3,6-dihydro-2H-pyran-4-yl)-2-fluorophenoxy]methyl]azetidine-1-carbonyl]-7-fluoro-4H-1,4-benzoxazin-3-one

6-[3-[[4-(3,6-dihydro-2H-pyran-4-yl)-2-fluorophenoxy]methyl]azetidine-1-carbonyl]-7-fluoro-4H-1,4-benzoxazin-3-one (PubChem CID 134226338) has the molecular formula C24H22F2N2O5 and a molecular weight of 456.45 g/mol. Its IUPAC name is 6-[3-[[4-(3,6-dihydro-2H-pyran-4-yl)-2-fluorophenoxy]methyl]azetidine-1-carbonyl]-7-fluoro-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[3-[[4-(3,6-dihydro-2H-pyran-4-yl)-2-fluorophenoxy]methyl]azetidine-1-carbonyl]-7-fluoro-4H-1,4-benzoxazin-3-one
PubChem CID134226338
Molecular FormulaC24H22F2N2O5
Molecular Weight456.45 g/mol
Exact Mass456.15
IUPAC Name6-[3-[[4-(3,6-dihydro-2H-pyran-4-yl)-2-fluorophenoxy]methyl]azetidine-1-carbonyl]-7-fluoro-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2cc(F)c(C(=O)N3CC(COc4ccc(C5=CCOCC5)cc4F)C3)cc2N1
InChIInChI=1S/C24H22F2N2O5/c25-18-9-22-20(27-23(29)13-33-22)8-17(18)24(30)28-10-14(11-28)12-32-21-2-1-16(7-19(21)26)15-3-5-31-6-4-15/h1-3,7-9,14H,4-6,10-13H2,(H,27,29)
InChIKeyXKOOBDFLRYJVEJ-UHFFFAOYSA-N
XLogP3.25
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.45
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 6-[3-[[4-(3,6-dihydro-2H-pyran-4-yl)-2-fluorophenoxy]methyl]azetidine-1-carbonyl]-7-fluoro-4H-1,4-benzoxazin-3-one with MolForge

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Related Compounds

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-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-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-[[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-[(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
6-[3-(1,3-benzothiazol-4-yloxymethyl)azetidine-1-carbonyl]-7-fluoro-4H-1,4-benzoxazin-3-one
CID 134226643
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
7-fluoro-6-[3-[[2-fluoro-4-(2-fluoro-4-pyridinyl)phenoxy]methyl]azetidine-1-carbonyl]-4H-chromen-3-one
CID 158478256
6-[3-[[4-chloro-2-(2-ethyl-3-pyridinyl)phenoxy]methyl]azetidine-1-carbonyl]-7-fluoro-4H-1,4-benzoxazin-3-one
CID 134226347
methyl 5-fluoro-2-[[1-(7-fluoro-3-oxo-4H-1,4-benzoxazine-6-carbonyl)piperidin-4-yl]methoxy]benzoate
CID 134226366

Frequently Asked Questions

What is the IUPAC name of 6-[3-[[4-(3,6-dihydro-2H-pyran-4-yl)-2-fluorophenoxy]methyl]azetidine-1-carbonyl]-7-fluoro-4H-1,4-benzoxazin-3-one?
The IUPAC name of 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) is 6-[3-[[4-(3,6-dihydro-2H-pyran-4-yl)-2-fluorophenoxy]methyl]azetidine-1-carbonyl]-7-fluoro-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[3-[[4-(3,6-dihydro-2H-pyran-4-yl)-2-fluorophenoxy]methyl]azetidine-1-carbonyl]-7-fluoro-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[3-[[4-(3,6-dihydro-2H-pyran-4-yl)-2-fluorophenoxy]methyl]azetidine-1-carbonyl]-7-fluoro-4H-1,4-benzoxazin-3-one is O=C1COc2cc(F)c(C(=O)N3CC(COc4ccc(C5=CCOCC5)cc4F)C3)cc2N1.
What is the InChIKey of 6-[3-[[4-(3,6-dihydro-2H-pyran-4-yl)-2-fluorophenoxy]methyl]azetidine-1-carbonyl]-7-fluoro-4H-1,4-benzoxazin-3-one?
The InChIKey is XKOOBDFLRYJVEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F2N2O5/c25-18-9-22-20(27-23(29)13-33-22)8-17(18)24(30)28-10-14(11-28)12-32-21-2-1-16(7-19(21)26)15-3-5-31-6-4-15/h1-3,7-9,14H,4-6,10-13H2,(H,27,29).
What are the key properties of 6-[3-[[4-(3,6-dihydro-2H-pyran-4-yl)-2-fluorophenoxy]methyl]azetidine-1-carbonyl]-7-fluoro-4H-1,4-benzoxazin-3-one?
6-[3-[[4-(3,6-dihydro-2H-pyran-4-yl)-2-fluorophenoxy]methyl]azetidine-1-carbonyl]-7-fluoro-4H-1,4-benzoxazin-3-one has a molecular weight of 456.45 g/mol, XLogP of 3.25, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[[4-(3,6-dihydro-2H-pyran-4-yl)-2-fluorophenoxy]methyl]azetidine-1-carbonyl]-7-fluoro-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 134226338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).