6-[3-[(2,6-dimethyl-3-pyridinyl)oxymethyl]azetidine-1-carbonyl]-7-fluoro-4H-1,4-benzoxazin-3-one

C20H20FN3O4 — CID 134226277

IUPAC6-[3-[(2,6-dimethyl-3-pyridinyl)oxymethyl]azetidine-1-carbonyl]-7-fluoro-4H-1,4-benzoxazin-3-one
SMILESCc1ccc(OCC2CN(C(=O)c3cc4c(cc3F)OCC(=O)N4)C2)c(C)n1
InChIInChI=1S/C20H20FN3O4/c1-11-3-4-17(12(2)22-11)27-9-13-7-24(8-13)20(26)14-5-16-18(6-15(14)21)28-10-19(25)23-16/h3-6,13H,7-10H2,1-2H3,(H,23,25)
InChIKeyVCINDGGVQLETCN-UHFFFAOYSA-N
MW385.40 g/mol
LogP2.32
Rot. Bonds4

About 6-[3-[(2,6-dimethyl-3-pyridinyl)oxymethyl]azetidine-1-carbonyl]-7-fluoro-4H-1,4-benzoxazin-3-one

6-[3-[(2,6-dimethyl-3-pyridinyl)oxymethyl]azetidine-1-carbonyl]-7-fluoro-4H-1,4-benzoxazin-3-one (PubChem CID 134226277) has the molecular formula C20H20FN3O4 and a molecular weight of 385.40 g/mol. Its IUPAC name is 6-[3-[(2,6-dimethyl-3-pyridinyl)oxymethyl]azetidine-1-carbonyl]-7-fluoro-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[3-[(2,6-dimethyl-3-pyridinyl)oxymethyl]azetidine-1-carbonyl]-7-fluoro-4H-1,4-benzoxazin-3-one
PubChem CID134226277
Molecular FormulaC20H20FN3O4
Molecular Weight385.40 g/mol
Exact Mass385.14
IUPAC Name6-[3-[(2,6-dimethyl-3-pyridinyl)oxymethyl]azetidine-1-carbonyl]-7-fluoro-4H-1,4-benzoxazin-3-one
SMILESCc1ccc(OCC2CN(C(=O)c3cc4c(cc3F)OCC(=O)N4)C2)c(C)n1
InChIInChI=1S/C20H20FN3O4/c1-11-3-4-17(12(2)22-11)27-9-13-7-24(8-13)20(26)14-5-16-18(6-15(14)21)28-10-19(25)23-16/h3-6,13H,7-10H2,1-2H3,(H,23,25)
InChIKeyVCINDGGVQLETCN-UHFFFAOYSA-N
XLogP2.32
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.40
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[3-[(2,6-dimethyl-3-pyridinyl)oxymethyl]azetidine-1-carbonyl]-7-fluoro-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[3-[(2,6-dimethyl-3-pyridinyl)oxymethyl]azetidine-1-carbonyl]-7-fluoro-4H-1,4-benzoxazin-3-one (CID 134226277) is 6-[3-[(2,6-dimethyl-3-pyridinyl)oxymethyl]azetidine-1-carbonyl]-7-fluoro-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[3-[(2,6-dimethyl-3-pyridinyl)oxymethyl]azetidine-1-carbonyl]-7-fluoro-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[3-[(2,6-dimethyl-3-pyridinyl)oxymethyl]azetidine-1-carbonyl]-7-fluoro-4H-1,4-benzoxazin-3-one is Cc1ccc(OCC2CN(C(=O)c3cc4c(cc3F)OCC(=O)N4)C2)c(C)n1.
What is the InChIKey of 6-[3-[(2,6-dimethyl-3-pyridinyl)oxymethyl]azetidine-1-carbonyl]-7-fluoro-4H-1,4-benzoxazin-3-one?
The InChIKey is VCINDGGVQLETCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN3O4/c1-11-3-4-17(12(2)22-11)27-9-13-7-24(8-13)20(26)14-5-16-18(6-15(14)21)28-10-19(25)23-16/h3-6,13H,7-10H2,1-2H3,(H,23,25).
What are the key properties of 6-[3-[(2,6-dimethyl-3-pyridinyl)oxymethyl]azetidine-1-carbonyl]-7-fluoro-4H-1,4-benzoxazin-3-one?
6-[3-[(2,6-dimethyl-3-pyridinyl)oxymethyl]azetidine-1-carbonyl]-7-fluoro-4H-1,4-benzoxazin-3-one has a molecular weight of 385.40 g/mol, XLogP of 2.32, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[(2,6-dimethyl-3-pyridinyl)oxymethyl]azetidine-1-carbonyl]-7-fluoro-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 134226277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).