6-[[[1-[[(3R)-5-fluoro-3-methoxy-11-oxo-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-3-yl]methyl]-2-oxabicyclo[2.2.2]octan-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one

C27H28FN5O5 — CID 118728078

About 6-[[[1-[[(3R)-5-fluoro-3-methoxy-11-oxo-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-3-yl]methyl]-2-oxabicyclo[2.2.2]octan-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one

6-[[[1-[[(3R)-5-fluoro-3-methoxy-11-oxo-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-3-yl]methyl]-2-oxabicyclo[2.2.2]octan-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one (PubChem CID 118728078) has the molecular formula C27H28FN5O5 and a molecular weight of 521.55 g/mol. Its IUPAC name is 6-[[[1-[[(3R)-5-fluoro-3-methoxy-11-oxo-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-3-yl]methyl]-2-oxabicyclo[2.2.2]octan-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one.

Molecular Properties

• Compound Name: 6-[[[1-[[(3R)-5-fluoro-3-methoxy-11-oxo-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-3-yl]methyl]-2-oxabicyclo[2.2.2]octan-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one
• PubChem CID: 118728078
• Molecular Formula: C27H28FN5O5
• Molecular Weight: 521.55 g/mol
• Exact Mass: 521.21
• IUPAC Name: 6-[[[1-[[(3R)-5-fluoro-3-methoxy-11-oxo-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-3-yl]methyl]-2-oxabicyclo[2.2.2]octan-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one
• SMILES: CO[C@@]1(CC23CCC(NCc4ccc5c(n4)NC(=O)CO5)(CC2)CO3)Cn2c(=O)ccc3ncc(F)c1c32
• InChI: InChI=1S/C27H28FN5O5/c1-36-27(14-33-21(35)5-3-18-23(33)22(27)17(28)11-29-18)13-26-8-6-25(7-9-26,15-38-26)30-10-16-2-4-19-24(31-16)32-20(34)12-37-19/h2-5,11,30H,6-10,12-15H2,1H3,(H,31,32,34)/t25?,26?,27-/m0/s1
• InChIKey: RNLCVRMGBOBJPI-RCSZBHJWSA-N
• XLogP: 2.38
• TPSA: 116.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.55
LogP ≤ 5	2.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 6-[[[1-[[(3R)-5-fluoro-3-methoxy-11-oxo-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-3-yl]methyl]-2-oxabicyclo[2.2.2]octan-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one?

The IUPAC name of 6-[[[1-[[(3R)-5-fluoro-3-methoxy-11-oxo-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-3-yl]methyl]-2-oxabicyclo[2.2.2]octan-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one (CID 118728078) is 6-[[[1-[[(3R)-5-fluoro-3-methoxy-11-oxo-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-3-yl]methyl]-2-oxabicyclo[2.2.2]octan-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one.

What is the SMILES notation for 6-[[[1-[[(3R)-5-fluoro-3-methoxy-11-oxo-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-3-yl]methyl]-2-oxabicyclo[2.2.2]octan-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one?

The canonical SMILES for 6-[[[1-[[(3R)-5-fluoro-3-methoxy-11-oxo-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-3-yl]methyl]-2-oxabicyclo[2.2.2]octan-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one is CO[C@@]1(CC23CCC(NCc4ccc5c(n4)NC(=O)CO5)(CC2)CO3)Cn2c(=O)ccc3ncc(F)c1c32.

What is the InChIKey of 6-[[[1-[[(3R)-5-fluoro-3-methoxy-11-oxo-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-3-yl]methyl]-2-oxabicyclo[2.2.2]octan-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one?

The InChIKey is RNLCVRMGBOBJPI-RCSZBHJWSA-N. The full InChI is InChI=1S/C27H28FN5O5/c1-36-27(14-33-21(35)5-3-18-23(33)22(27)17(28)11-29-18)13-26-8-6-25(7-9-26,15-38-26)30-10-16-2-4-19-24(31-16)32-20(34)12-37-19/h2-5,11,30H,6-10,12-15H2,1H3,(H,31,32,34)/t25?,26?,27-/m0/s1.

What are the key properties of 6-[[[1-[[(3R)-5-fluoro-3-methoxy-11-oxo-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-3-yl]methyl]-2-oxabicyclo[2.2.2]octan-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one?

6-[[[1-[[(3R)-5-fluoro-3-methoxy-11-oxo-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-3-yl]methyl]-2-oxabicyclo[2.2.2]octan-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one has a molecular weight of 521.55 g/mol, XLogP of 2.38, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[[1-[[(3R)-5-fluoro-3-methoxy-11-oxo-1,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-3-yl]methyl]-2-oxabicyclo[2.2.2]octan-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one is sourced from PubChem (CID 118728078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).