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

C21H20FN3O4S — CID 134239099

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

7-fluoro-6-[3-[(2-methyl-2,3-dihydro-1,3-benzothiazol-6-yl)oxymethyl]azetidine-1-carbonyl]-4H-1,4-benzoxazin-3-one (PubChem CID 134239099) has the molecular formula C21H20FN3O4S and a molecular weight of 429.47 g/mol. Its IUPAC name is 7-fluoro-6-[3-[(2-methyl-2,3-dihydro-1,3-benzothiazol-6-yl)oxymethyl]azetidine-1-carbonyl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

• Compound Name: 7-fluoro-6-[3-[(2-methyl-2,3-dihydro-1,3-benzothiazol-6-yl)oxymethyl]azetidine-1-carbonyl]-4H-1,4-benzoxazin-3-one
• PubChem CID: 134239099
• Molecular Formula: C21H20FN3O4S
• Molecular Weight: 429.47 g/mol
• Exact Mass: 429.12
• IUPAC Name: 7-fluoro-6-[3-[(2-methyl-2,3-dihydro-1,3-benzothiazol-6-yl)oxymethyl]azetidine-1-carbonyl]-4H-1,4-benzoxazin-3-one
• SMILES: CC1Nc2ccc(OCC3CN(C(=O)c4cc5c(cc4F)OCC(=O)N5)C3)cc2S1
• InChI: InChI=1S/C21H20FN3O4S/c1-11-23-16-3-2-13(4-19(16)30-11)28-9-12-7-25(8-12)21(27)14-5-17-18(6-15(14)22)29-10-20(26)24-17/h2-6,11-12,23H,7-10H2,1H3,(H,24,26)
• InChIKey: FNNUCCKHSQNGKK-UHFFFAOYSA-N
• XLogP: 3.17
• TPSA: 79.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	429.47
LogP ≤ 5	3.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-fluoro-6-[3-[(2-methyl-2,3-dihydro-1,3-benzothiazol-6-yl)oxymethyl]azetidine-1-carbonyl]-4H-1,4-benzoxazin-3-one?

The IUPAC name of 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) is 7-fluoro-6-[3-[(2-methyl-2,3-dihydro-1,3-benzothiazol-6-yl)oxymethyl]azetidine-1-carbonyl]-4H-1,4-benzoxazin-3-one.

What is the SMILES notation for 7-fluoro-6-[3-[(2-methyl-2,3-dihydro-1,3-benzothiazol-6-yl)oxymethyl]azetidine-1-carbonyl]-4H-1,4-benzoxazin-3-one?

The canonical SMILES for 7-fluoro-6-[3-[(2-methyl-2,3-dihydro-1,3-benzothiazol-6-yl)oxymethyl]azetidine-1-carbonyl]-4H-1,4-benzoxazin-3-one is CC1Nc2ccc(OCC3CN(C(=O)c4cc5c(cc4F)OCC(=O)N5)C3)cc2S1.

What is the InChIKey of 7-fluoro-6-[3-[(2-methyl-2,3-dihydro-1,3-benzothiazol-6-yl)oxymethyl]azetidine-1-carbonyl]-4H-1,4-benzoxazin-3-one?

The InChIKey is FNNUCCKHSQNGKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN3O4S/c1-11-23-16-3-2-13(4-19(16)30-11)28-9-12-7-25(8-12)21(27)14-5-17-18(6-15(14)22)29-10-20(26)24-17/h2-6,11-12,23H,7-10H2,1H3,(H,24,26).

What are the key properties of 7-fluoro-6-[3-[(2-methyl-2,3-dihydro-1,3-benzothiazol-6-yl)oxymethyl]azetidine-1-carbonyl]-4H-1,4-benzoxazin-3-one?

7-fluoro-6-[3-[(2-methyl-2,3-dihydro-1,3-benzothiazol-6-yl)oxymethyl]azetidine-1-carbonyl]-4H-1,4-benzoxazin-3-one has a molecular weight of 429.47 g/mol, XLogP of 3.17, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-fluoro-6-[3-[(2-methyl-2,3-dihydro-1,3-benzothiazol-6-yl)oxymethyl]azetidine-1-carbonyl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 134239099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).