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

C28H29FN4O5S — CID 67349520

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

(5R)-5-[3-[(5-fluoro-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-3-yl)-(3-hydroxypropyl)amino]propyl]-3-(3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-oxazolidin-2-one (PubChem CID 67349520) has the molecular formula C28H29FN4O5S and a molecular weight of 552.63 g/mol. Its IUPAC name is (5R)-5-[3-[(5-fluoro-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-3-yl)-(3-hydroxypropyl)amino]propyl]-3-(3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-oxazolidin-2-one.

Molecular Properties

• Compound Name: (5R)-5-[3-[(5-fluoro-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-3-yl)-(3-hydroxypropyl)amino]propyl]-3-(3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-oxazolidin-2-one
• PubChem CID: 67349520
• Molecular Formula: C28H29FN4O5S
• Molecular Weight: 552.63 g/mol
• Exact Mass: 552.18
• IUPAC Name: (5R)-5-[3-[(5-fluoro-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-3-yl)-(3-hydroxypropyl)amino]propyl]-3-(3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-oxazolidin-2-one
• SMILES: O=C1CSc2ccc(N3C[C@@H](CCCN(CCCO)C4Cn5c(=O)ccc6ccc(F)c4c65)OC3=O)cc2N1
• InChI: InChI=1S/C28H29FN4O5S/c29-20-7-4-17-5-9-25(36)33-15-22(26(20)27(17)33)31(11-2-12-34)10-1-3-19-14-32(28(37)38-19)18-6-8-23-21(13-18)30-24(35)16-39-23/h4-9,13,19,22,34H,1-3,10-12,14-16H2,(H,30,35)/t19-,22?/m1/s1
• InChIKey: WFYLJPRURIXCJO-LCQOSCCDSA-N
• XLogP: 3.73
• TPSA: 104.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.63
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of (5R)-5-[3-[(5-fluoro-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-3-yl)-(3-hydroxypropyl)amino]propyl]-3-(3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-oxazolidin-2-one (CID 67349520) is (5R)-5-[3-[(5-fluoro-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-3-yl)-(3-hydroxypropyl)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-[(5-fluoro-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-3-yl)-(3-hydroxypropyl)amino]propyl]-3-(3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-oxazolidin-2-one?

The canonical SMILES for (5R)-5-[3-[(5-fluoro-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-3-yl)-(3-hydroxypropyl)amino]propyl]-3-(3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-oxazolidin-2-one is O=C1CSc2ccc(N3C[C@@H](CCCN(CCCO)C4Cn5c(=O)ccc6ccc(F)c4c65)OC3=O)cc2N1.

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

The InChIKey is WFYLJPRURIXCJO-LCQOSCCDSA-N. The full InChI is InChI=1S/C28H29FN4O5S/c29-20-7-4-17-5-9-25(36)33-15-22(26(20)27(17)33)31(11-2-12-34)10-1-3-19-14-32(28(37)38-19)18-6-8-23-21(13-18)30-24(35)16-39-23/h4-9,13,19,22,34H,1-3,10-12,14-16H2,(H,30,35)/t19-,22?/m1/s1.

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

(5R)-5-[3-[(5-fluoro-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-3-yl)-(3-hydroxypropyl)amino]propyl]-3-(3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-oxazolidin-2-one has a molecular weight of 552.63 g/mol, XLogP of 3.73, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5R)-5-[3-[(5-fluoro-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-3-yl)-(3-hydroxypropyl)amino]propyl]-3-(3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-oxazolidin-2-one is sourced from PubChem (CID 67349520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).