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

C19H15ClF2N2O4 — CID 134226583

IUPAC6-[3-[(4-chloro-3-fluorophenoxy)methyl]azetidine-1-carbonyl]-7-fluoro-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2cc(F)c(C(=O)N3CC(COc4ccc(Cl)c(F)c4)C3)cc2N1
InChIInChI=1S/C19H15ClF2N2O4/c20-13-2-1-11(3-15(13)22)27-8-10-6-24(7-10)19(26)12-4-16-17(5-14(12)21)28-9-18(25)23-16/h1-5,10H,6-9H2,(H,23,25)
InChIKeyKPCLSVINBKDHKM-UHFFFAOYSA-N
MW408.79 g/mol
LogP3.10
Rot. Bonds4

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

6-[3-[(4-chloro-3-fluorophenoxy)methyl]azetidine-1-carbonyl]-7-fluoro-4H-1,4-benzoxazin-3-one (PubChem CID 134226583) has the molecular formula C19H15ClF2N2O4 and a molecular weight of 408.79 g/mol. Its IUPAC name is 6-[3-[(4-chloro-3-fluorophenoxy)methyl]azetidine-1-carbonyl]-7-fluoro-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[3-[(4-chloro-3-fluorophenoxy)methyl]azetidine-1-carbonyl]-7-fluoro-4H-1,4-benzoxazin-3-one
PubChem CID134226583
Molecular FormulaC19H15ClF2N2O4
Molecular Weight408.79 g/mol
Exact Mass408.07
IUPAC Name6-[3-[(4-chloro-3-fluorophenoxy)methyl]azetidine-1-carbonyl]-7-fluoro-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2cc(F)c(C(=O)N3CC(COc4ccc(Cl)c(F)c4)C3)cc2N1
InChIInChI=1S/C19H15ClF2N2O4/c20-13-2-1-11(3-15(13)22)27-8-10-6-24(7-10)19(26)12-4-16-17(5-14(12)21)28-9-18(25)23-16/h1-5,10H,6-9H2,(H,23,25)
InChIKeyKPCLSVINBKDHKM-UHFFFAOYSA-N
XLogP3.10
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.79
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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-tert-butyl-2-chlorophenoxy)methyl]azetidine-1-carbonyl]-7-fluoro-4H-1,4-benzoxazin-3-one
CID 134226666
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-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-(1,3,4-oxadiazol-2-yl)phenoxy]methyl]azetidine-1-carbonyl]-7-fluoro-4H-1,4-benzoxazin-3-one
CID 134226679
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-(2-ethyl-3-pyridinyl)phenoxy]methyl]azetidine-1-carbonyl]-7-fluoro-4H-1,4-benzoxazin-3-one
CID 134226347
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
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
2-chloro-4-[[1-(7-fluoro-3-oxo-4H-chromene-6-carbonyl)azetidin-3-yl]methoxy]benzonitrile
CID 147938992
7-[3-(1,2-dihydroquinolin-7-yloxymethyl)azetidine-1-carbonyl]-8-fluoro-4,5-dihydro-1,5-benzoxazepin-3-one
CID 134239091

Frequently Asked Questions

What is the IUPAC name of 6-[3-[(4-chloro-3-fluorophenoxy)methyl]azetidine-1-carbonyl]-7-fluoro-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[3-[(4-chloro-3-fluorophenoxy)methyl]azetidine-1-carbonyl]-7-fluoro-4H-1,4-benzoxazin-3-one (CID 134226583) is 6-[3-[(4-chloro-3-fluorophenoxy)methyl]azetidine-1-carbonyl]-7-fluoro-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[3-[(4-chloro-3-fluorophenoxy)methyl]azetidine-1-carbonyl]-7-fluoro-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[3-[(4-chloro-3-fluorophenoxy)methyl]azetidine-1-carbonyl]-7-fluoro-4H-1,4-benzoxazin-3-one is O=C1COc2cc(F)c(C(=O)N3CC(COc4ccc(Cl)c(F)c4)C3)cc2N1.
What is the InChIKey of 6-[3-[(4-chloro-3-fluorophenoxy)methyl]azetidine-1-carbonyl]-7-fluoro-4H-1,4-benzoxazin-3-one?
The InChIKey is KPCLSVINBKDHKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClF2N2O4/c20-13-2-1-11(3-15(13)22)27-8-10-6-24(7-10)19(26)12-4-16-17(5-14(12)21)28-9-18(25)23-16/h1-5,10H,6-9H2,(H,23,25).
What are the key properties of 6-[3-[(4-chloro-3-fluorophenoxy)methyl]azetidine-1-carbonyl]-7-fluoro-4H-1,4-benzoxazin-3-one?
6-[3-[(4-chloro-3-fluorophenoxy)methyl]azetidine-1-carbonyl]-7-fluoro-4H-1,4-benzoxazin-3-one has a molecular weight of 408.79 g/mol, XLogP of 3.10, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[(4-chloro-3-fluorophenoxy)methyl]azetidine-1-carbonyl]-7-fluoro-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 134226583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).