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

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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).