6-[3-[(2-chloro-4-fluorophenoxy)methyl]-3-methylazetidine-1-carbonyl]-7-fluoro-4H-1,4-benzoxazin-3-one

C20H17ClF2N2O4 — CID 134226276

IUPAC6-[3-[(2-chloro-4-fluorophenoxy)methyl]-3-methylazetidine-1-carbonyl]-7-fluoro-4H-1,4-benzoxazin-3-one
SMILESCC1(COc2ccc(F)cc2Cl)CN(C(=O)c2cc3c(cc2F)OCC(=O)N3)C1
InChIInChI=1S/C20H17ClF2N2O4/c1-20(10-29-16-3-2-11(22)4-13(16)21)8-25(9-20)19(27)12-5-15-17(6-14(12)23)28-7-18(26)24-15/h2-6H,7-10H2,1H3,(H,24,26)
InChIKeyADCDDWUKUMQCGP-UHFFFAOYSA-N
MW422.82 g/mol
LogP3.49
Rot. Bonds4

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

6-[3-[(2-chloro-4-fluorophenoxy)methyl]-3-methylazetidine-1-carbonyl]-7-fluoro-4H-1,4-benzoxazin-3-one (PubChem CID 134226276) has the molecular formula C20H17ClF2N2O4 and a molecular weight of 422.82 g/mol. Its IUPAC name is 6-[3-[(2-chloro-4-fluorophenoxy)methyl]-3-methylazetidine-1-carbonyl]-7-fluoro-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[3-[(2-chloro-4-fluorophenoxy)methyl]-3-methylazetidine-1-carbonyl]-7-fluoro-4H-1,4-benzoxazin-3-one
PubChem CID134226276
Molecular FormulaC20H17ClF2N2O4
Molecular Weight422.82 g/mol
Exact Mass422.08
IUPAC Name6-[3-[(2-chloro-4-fluorophenoxy)methyl]-3-methylazetidine-1-carbonyl]-7-fluoro-4H-1,4-benzoxazin-3-one
SMILESCC1(COc2ccc(F)cc2Cl)CN(C(=O)c2cc3c(cc2F)OCC(=O)N3)C1
InChIInChI=1S/C20H17ClF2N2O4/c1-20(10-29-16-3-2-11(22)4-13(16)21)8-25(9-20)19(27)12-5-15-17(6-14(12)23)28-7-18(26)24-15/h2-6H,7-10H2,1H3,(H,24,26)
InChIKeyADCDDWUKUMQCGP-UHFFFAOYSA-N
XLogP3.49
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.82
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

6-[4-[(2-chloro-4-fluorophenoxy)methyl]-4-hydroxypiperidine-1-carbonyl]-7-fluoro-4H-1,4-benzoxazin-3-one
CID 134226515
6-[3-[(4-tert-butyl-2-chlorophenoxy)methyl]azetidine-1-carbonyl]-7-fluoro-4H-1,4-benzoxazin-3-one
CID 134226666
methyl 5-fluoro-2-[[1-(7-fluoro-3-oxo-4H-1,4-benzoxazine-6-carbonyl)piperidin-4-yl]methoxy]benzoate
CID 134226366
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-(6-methyl-3-pyridinyl)phenoxy]methyl]azetidine-1-carbonyl]-7-fluoro-4H-1,4-benzoxazin-3-one
CID 134226324
4-[(2-chloro-4-fluorophenoxy)methyl]-1-(7-fluoro-3-oxo-4H-chromene-6-carbonyl)piperidine-4-carbonitrile
CID 147859417
2-chloro-3-[[1-(7-fluoro-3-oxo-4H-1,4-benzoxazine-6-carbonyl)piperidin-4-yl]methoxy]benzonitrile
CID 134226665
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-(2-ethyl-3-pyridinyl)phenoxy]methyl]azetidine-1-carbonyl]-7-fluoro-4H-1,4-benzoxazin-3-one
CID 134226347
6-[3-[1-(2,6-difluorophenoxy)ethyl]azetidine-1-carbonyl]-7-fluoro-4H-1,4-benzoxazin-3-one
CID 134226409
6-[3-(1,3-benzothiazol-4-yloxymethyl)azetidine-1-carbonyl]-7-fluoro-4H-1,4-benzoxazin-3-one
CID 134226643

Frequently Asked Questions

What is the IUPAC name of 6-[3-[(2-chloro-4-fluorophenoxy)methyl]-3-methylazetidine-1-carbonyl]-7-fluoro-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[3-[(2-chloro-4-fluorophenoxy)methyl]-3-methylazetidine-1-carbonyl]-7-fluoro-4H-1,4-benzoxazin-3-one (CID 134226276) is 6-[3-[(2-chloro-4-fluorophenoxy)methyl]-3-methylazetidine-1-carbonyl]-7-fluoro-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[3-[(2-chloro-4-fluorophenoxy)methyl]-3-methylazetidine-1-carbonyl]-7-fluoro-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[3-[(2-chloro-4-fluorophenoxy)methyl]-3-methylazetidine-1-carbonyl]-7-fluoro-4H-1,4-benzoxazin-3-one is CC1(COc2ccc(F)cc2Cl)CN(C(=O)c2cc3c(cc2F)OCC(=O)N3)C1.
What is the InChIKey of 6-[3-[(2-chloro-4-fluorophenoxy)methyl]-3-methylazetidine-1-carbonyl]-7-fluoro-4H-1,4-benzoxazin-3-one?
The InChIKey is ADCDDWUKUMQCGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClF2N2O4/c1-20(10-29-16-3-2-11(22)4-13(16)21)8-25(9-20)19(27)12-5-15-17(6-14(12)23)28-7-18(26)24-15/h2-6H,7-10H2,1H3,(H,24,26).
What are the key properties of 6-[3-[(2-chloro-4-fluorophenoxy)methyl]-3-methylazetidine-1-carbonyl]-7-fluoro-4H-1,4-benzoxazin-3-one?
6-[3-[(2-chloro-4-fluorophenoxy)methyl]-3-methylazetidine-1-carbonyl]-7-fluoro-4H-1,4-benzoxazin-3-one has a molecular weight of 422.82 g/mol, XLogP of 3.49, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[(2-chloro-4-fluorophenoxy)methyl]-3-methylazetidine-1-carbonyl]-7-fluoro-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 134226276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).