methyl (3S)-8-bromo-7-fluoro-4-(3-methoxy-3-oxopropanoyl)-3-methyl-2,3-dihydro-1,4-benzoxazine-5-carboxylate

C15H15BrFNO6 — CID 140940850

About methyl (3S)-8-bromo-7-fluoro-4-(3-methoxy-3-oxopropanoyl)-3-methyl-2,3-dihydro-1,4-benzoxazine-5-carboxylate

methyl (3S)-8-bromo-7-fluoro-4-(3-methoxy-3-oxopropanoyl)-3-methyl-2,3-dihydro-1,4-benzoxazine-5-carboxylate (PubChem CID 140940850) has the molecular formula C15H15BrFNO6 and a molecular weight of 404.19 g/mol. Its IUPAC name is methyl (3S)-8-bromo-7-fluoro-4-(3-methoxy-3-oxopropanoyl)-3-methyl-2,3-dihydro-1,4-benzoxazine-5-carboxylate.

Molecular Properties

• Compound Name: methyl (3S)-8-bromo-7-fluoro-4-(3-methoxy-3-oxopropanoyl)-3-methyl-2,3-dihydro-1,4-benzoxazine-5-carboxylate
• PubChem CID: 140940850
• Molecular Formula: C15H15BrFNO6
• Molecular Weight: 404.19 g/mol
• Exact Mass: 403.01
• IUPAC Name: methyl (3S)-8-bromo-7-fluoro-4-(3-methoxy-3-oxopropanoyl)-3-methyl-2,3-dihydro-1,4-benzoxazine-5-carboxylate
• SMILES: COC(=O)CC(=O)N1c2c(C(=O)OC)cc(F)c(Br)c2OC[C@@H]1C
• InChI: InChI=1S/C15H15BrFNO6/c1-7-6-24-14-12(16)9(17)4-8(15(21)23-3)13(14)18(7)10(19)5-11(20)22-2/h4,7H,5-6H2,1-3H3/t7-/m0/s1
• InChIKey: UFTILUDQMIONDX-ZETCQYMHSA-N
• XLogP: 2.05
• TPSA: 82.14 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	404.19
LogP ≤ 5	2.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-8-bromo-7-fluoro-4-(3-methoxy-3-oxopropanoyl)-3-methyl-2,3-dihydro-1,4-benzoxazine-5-carboxylate?

The IUPAC name of methyl (3S)-8-bromo-7-fluoro-4-(3-methoxy-3-oxopropanoyl)-3-methyl-2,3-dihydro-1,4-benzoxazine-5-carboxylate (CID 140940850) is methyl (3S)-8-bromo-7-fluoro-4-(3-methoxy-3-oxopropanoyl)-3-methyl-2,3-dihydro-1,4-benzoxazine-5-carboxylate.

What is the SMILES notation for methyl (3S)-8-bromo-7-fluoro-4-(3-methoxy-3-oxopropanoyl)-3-methyl-2,3-dihydro-1,4-benzoxazine-5-carboxylate?

The canonical SMILES for methyl (3S)-8-bromo-7-fluoro-4-(3-methoxy-3-oxopropanoyl)-3-methyl-2,3-dihydro-1,4-benzoxazine-5-carboxylate is COC(=O)CC(=O)N1c2c(C(=O)OC)cc(F)c(Br)c2OC[C@@H]1C.

What is the InChIKey of methyl (3S)-8-bromo-7-fluoro-4-(3-methoxy-3-oxopropanoyl)-3-methyl-2,3-dihydro-1,4-benzoxazine-5-carboxylate?

The InChIKey is UFTILUDQMIONDX-ZETCQYMHSA-N. The full InChI is InChI=1S/C15H15BrFNO6/c1-7-6-24-14-12(16)9(17)4-8(15(21)23-3)13(14)18(7)10(19)5-11(20)22-2/h4,7H,5-6H2,1-3H3/t7-/m0/s1.

What are the key properties of methyl (3S)-8-bromo-7-fluoro-4-(3-methoxy-3-oxopropanoyl)-3-methyl-2,3-dihydro-1,4-benzoxazine-5-carboxylate?

methyl (3S)-8-bromo-7-fluoro-4-(3-methoxy-3-oxopropanoyl)-3-methyl-2,3-dihydro-1,4-benzoxazine-5-carboxylate has a molecular weight of 404.19 g/mol, XLogP of 2.05, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3S)-8-bromo-7-fluoro-4-(3-methoxy-3-oxopropanoyl)-3-methyl-2,3-dihydro-1,4-benzoxazine-5-carboxylate is sourced from PubChem (CID 140940850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).