(5R)-5-[3-[[(3S)-5-bromo-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-3-yl]amino]propyl]-3-(3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-oxazolidin-2-one

C25H23BrN4O4S — CID 67351404

About (5R)-5-[3-[[(3S)-5-bromo-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-3-yl]amino]propyl]-3-(3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-oxazolidin-2-one

(5R)-5-[3-[[(3S)-5-bromo-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-3-yl]amino]propyl]-3-(3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-oxazolidin-2-one (PubChem CID 67351404) has the molecular formula C25H23BrN4O4S and a molecular weight of 555.45 g/mol. Its IUPAC name is (5R)-5-[3-[[(3S)-5-bromo-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-3-yl]amino]propyl]-3-(3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-oxazolidin-2-one.

Molecular Properties

• Compound Name: (5R)-5-[3-[[(3S)-5-bromo-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-3-yl]amino]propyl]-3-(3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-oxazolidin-2-one
• PubChem CID: 67351404
• Molecular Formula: C25H23BrN4O4S
• Molecular Weight: 555.45 g/mol
• Exact Mass: 554.06
• IUPAC Name: (5R)-5-[3-[[(3S)-5-bromo-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-3-yl]amino]propyl]-3-(3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-oxazolidin-2-one
• SMILES: O=C1CSc2ccc(N3C[C@@H](CCCN[C@@H]4Cn5c(=O)ccc6ccc(Br)c4c65)OC3=O)cc2N1
• InChI: InChI=1S/C25H23BrN4O4S/c26-17-6-3-14-4-8-22(32)30-12-19(23(17)24(14)30)27-9-1-2-16-11-29(25(33)34-16)15-5-7-20-18(10-15)28-21(31)13-35-20/h3-8,10,16,19,27H,1-2,9,11-13H2,(H,28,31)/t16-,19-/m1/s1
• InChIKey: DXQRBEGLMHTDEK-VQIMIIECSA-N
• XLogP: 4.26
• TPSA: 92.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.45
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5R)-5-[3-[[(3S)-5-bromo-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-3-yl]amino]propyl]-3-(3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-oxazolidin-2-one?

The IUPAC name of (5R)-5-[3-[[(3S)-5-bromo-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-3-yl]amino]propyl]-3-(3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-oxazolidin-2-one (CID 67351404) is (5R)-5-[3-[[(3S)-5-bromo-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-3-yl]amino]propyl]-3-(3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-oxazolidin-2-one.

What is the SMILES notation for (5R)-5-[3-[[(3S)-5-bromo-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-3-yl]amino]propyl]-3-(3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-oxazolidin-2-one?

The canonical SMILES for (5R)-5-[3-[[(3S)-5-bromo-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-3-yl]amino]propyl]-3-(3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-oxazolidin-2-one is O=C1CSc2ccc(N3C[C@@H](CCCN[C@@H]4Cn5c(=O)ccc6ccc(Br)c4c65)OC3=O)cc2N1.

What is the InChIKey of (5R)-5-[3-[[(3S)-5-bromo-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-3-yl]amino]propyl]-3-(3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-oxazolidin-2-one?

The InChIKey is DXQRBEGLMHTDEK-VQIMIIECSA-N. The full InChI is InChI=1S/C25H23BrN4O4S/c26-17-6-3-14-4-8-22(32)30-12-19(23(17)24(14)30)27-9-1-2-16-11-29(25(33)34-16)15-5-7-20-18(10-15)28-21(31)13-35-20/h3-8,10,16,19,27H,1-2,9,11-13H2,(H,28,31)/t16-,19-/m1/s1.

What are the key properties of (5R)-5-[3-[[(3S)-5-bromo-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-3-yl]amino]propyl]-3-(3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-oxazolidin-2-one?

(5R)-5-[3-[[(3S)-5-bromo-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-3-yl]amino]propyl]-3-(3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-oxazolidin-2-one has a molecular weight of 555.45 g/mol, XLogP of 4.26, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5R)-5-[3-[[(3S)-5-bromo-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-3-yl]amino]propyl]-3-(3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-oxazolidin-2-one is sourced from PubChem (CID 67351404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).