6-[(5S)-2-oxo-5-[2-[(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-3-yl)methylamino]ethyl]-1,3-oxazolidin-3-yl]-4H-1,4-benzoxazin-3-one

C25H24N4O5 — CID 67351828

About 6-[(5S)-2-oxo-5-[2-[(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-3-yl)methylamino]ethyl]-1,3-oxazolidin-3-yl]-4H-1,4-benzoxazin-3-one

6-[(5S)-2-oxo-5-[2-[(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-3-yl)methylamino]ethyl]-1,3-oxazolidin-3-yl]-4H-1,4-benzoxazin-3-one (PubChem CID 67351828) has the molecular formula C25H24N4O5 and a molecular weight of 460.49 g/mol. Its IUPAC name is 6-[(5S)-2-oxo-5-[2-[(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-3-yl)methylamino]ethyl]-1,3-oxazolidin-3-yl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

• Compound Name: 6-[(5S)-2-oxo-5-[2-[(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-3-yl)methylamino]ethyl]-1,3-oxazolidin-3-yl]-4H-1,4-benzoxazin-3-one
• PubChem CID: 67351828
• Molecular Formula: C25H24N4O5
• Molecular Weight: 460.49 g/mol
• Exact Mass: 460.17
• IUPAC Name: 6-[(5S)-2-oxo-5-[2-[(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-3-yl)methylamino]ethyl]-1,3-oxazolidin-3-yl]-4H-1,4-benzoxazin-3-one
• SMILES: O=C1COc2ccc(N3C[C@H](CCNCC4Cn5c(=O)ccc6cccc4c65)OC3=O)cc2N1
• InChI: InChI=1S/C25H24N4O5/c30-22-14-33-21-6-5-17(10-20(21)27-22)28-13-18(34-25(28)32)8-9-26-11-16-12-29-23(31)7-4-15-2-1-3-19(16)24(15)29/h1-7,10,16,18,26H,8-9,11-14H2,(H,27,30)/t16?,18-/m0/s1
• InChIKey: IBPBOOUXCJZPLX-DAFXYXGESA-N
• XLogP: 2.43
• TPSA: 101.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	460.49
LogP ≤ 5	2.43
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 6-[(5S)-2-oxo-5-[2-[(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-3-yl)methylamino]ethyl]-1,3-oxazolidin-3-yl]-4H-1,4-benzoxazin-3-one?

The IUPAC name of 6-[(5S)-2-oxo-5-[2-[(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-3-yl)methylamino]ethyl]-1,3-oxazolidin-3-yl]-4H-1,4-benzoxazin-3-one (CID 67351828) is 6-[(5S)-2-oxo-5-[2-[(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-3-yl)methylamino]ethyl]-1,3-oxazolidin-3-yl]-4H-1,4-benzoxazin-3-one.

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

The canonical SMILES for 6-[(5S)-2-oxo-5-[2-[(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-3-yl)methylamino]ethyl]-1,3-oxazolidin-3-yl]-4H-1,4-benzoxazin-3-one is O=C1COc2ccc(N3C[C@H](CCNCC4Cn5c(=O)ccc6cccc4c65)OC3=O)cc2N1.

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

The InChIKey is IBPBOOUXCJZPLX-DAFXYXGESA-N. The full InChI is InChI=1S/C25H24N4O5/c30-22-14-33-21-6-5-17(10-20(21)27-22)28-13-18(34-25(28)32)8-9-26-11-16-12-29-23(31)7-4-15-2-1-3-19(16)24(15)29/h1-7,10,16,18,26H,8-9,11-14H2,(H,27,30)/t16?,18-/m0/s1.

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

6-[(5S)-2-oxo-5-[2-[(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-3-yl)methylamino]ethyl]-1,3-oxazolidin-3-yl]-4H-1,4-benzoxazin-3-one has a molecular weight of 460.49 g/mol, XLogP of 2.43, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(5S)-2-oxo-5-[2-[(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-3-yl)methylamino]ethyl]-1,3-oxazolidin-3-yl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 67351828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).