(6aR,8S)-2-fluoro-1-[(2R)-1-hydroxypropan-2-yl]oxy-3-methyl-8-[(2-oxo-3,4-dihydro-1H-1,6-naphthyridin-7-yl)oxy]-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzoxazepin-11-one

C24H26FN3O6 — CID 169246188

About (6aR,8S)-2-fluoro-1-[(2R)-1-hydroxypropan-2-yl]oxy-3-methyl-8-[(2-oxo-3,4-dihydro-1H-1,6-naphthyridin-7-yl)oxy]-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzoxazepin-11-one

(6aR,8S)-2-fluoro-1-[(2R)-1-hydroxypropan-2-yl]oxy-3-methyl-8-[(2-oxo-3,4-dihydro-1H-1,6-naphthyridin-7-yl)oxy]-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzoxazepin-11-one (PubChem CID 169246188) has the molecular formula C24H26FN3O6 and a molecular weight of 471.49 g/mol. Its IUPAC name is (6aR,8S)-2-fluoro-1-[(2R)-1-hydroxypropan-2-yl]oxy-3-methyl-8-[(2-oxo-3,4-dihydro-1H-1,6-naphthyridin-7-yl)oxy]-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzoxazepin-11-one.

Molecular Properties

• Compound Name: (6aR,8S)-2-fluoro-1-[(2R)-1-hydroxypropan-2-yl]oxy-3-methyl-8-[(2-oxo-3,4-dihydro-1H-1,6-naphthyridin-7-yl)oxy]-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzoxazepin-11-one
• PubChem CID: 169246188
• Molecular Formula: C24H26FN3O6
• Molecular Weight: 471.49 g/mol
• Exact Mass: 471.18
• IUPAC Name: (6aR,8S)-2-fluoro-1-[(2R)-1-hydroxypropan-2-yl]oxy-3-methyl-8-[(2-oxo-3,4-dihydro-1H-1,6-naphthyridin-7-yl)oxy]-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzoxazepin-11-one
• SMILES: Cc1cc2c(c(O[C@H](C)CO)c1F)C(=O)N1C[C@@H](Oc3cc4c(cn3)CCC(=O)N4)C[C@@H]1CO2
• InChI: InChI=1S/C24H26FN3O6/c1-12-5-18-21(23(22(12)25)33-13(2)10-29)24(31)28-9-16(6-15(28)11-32-18)34-20-7-17-14(8-26-20)3-4-19(30)27-17/h5,7-8,13,15-16,29H,3-4,6,9-11H2,1-2H3,(H,27,30)/t13-,15-,16+/m1/s1
• InChIKey: USHIDGLSQZKCSZ-BMFZPTHFSA-N
• XLogP: 2.23
• TPSA: 110.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	471.49
LogP ≤ 5	2.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (6aR,8S)-2-fluoro-1-[(2R)-1-hydroxypropan-2-yl]oxy-3-methyl-8-[(2-oxo-3,4-dihydro-1H-1,6-naphthyridin-7-yl)oxy]-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzoxazepin-11-one?

The IUPAC name of (6aR,8S)-2-fluoro-1-[(2R)-1-hydroxypropan-2-yl]oxy-3-methyl-8-[(2-oxo-3,4-dihydro-1H-1,6-naphthyridin-7-yl)oxy]-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzoxazepin-11-one (CID 169246188) is (6aR,8S)-2-fluoro-1-[(2R)-1-hydroxypropan-2-yl]oxy-3-methyl-8-[(2-oxo-3,4-dihydro-1H-1,6-naphthyridin-7-yl)oxy]-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzoxazepin-11-one.

What is the SMILES notation for (6aR,8S)-2-fluoro-1-[(2R)-1-hydroxypropan-2-yl]oxy-3-methyl-8-[(2-oxo-3,4-dihydro-1H-1,6-naphthyridin-7-yl)oxy]-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzoxazepin-11-one?

The canonical SMILES for (6aR,8S)-2-fluoro-1-[(2R)-1-hydroxypropan-2-yl]oxy-3-methyl-8-[(2-oxo-3,4-dihydro-1H-1,6-naphthyridin-7-yl)oxy]-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzoxazepin-11-one is Cc1cc2c(c(O[C@H](C)CO)c1F)C(=O)N1C[C@@H](Oc3cc4c(cn3)CCC(=O)N4)C[C@@H]1CO2.

What is the InChIKey of (6aR,8S)-2-fluoro-1-[(2R)-1-hydroxypropan-2-yl]oxy-3-methyl-8-[(2-oxo-3,4-dihydro-1H-1,6-naphthyridin-7-yl)oxy]-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzoxazepin-11-one?

The InChIKey is USHIDGLSQZKCSZ-BMFZPTHFSA-N. The full InChI is InChI=1S/C24H26FN3O6/c1-12-5-18-21(23(22(12)25)33-13(2)10-29)24(31)28-9-16(6-15(28)11-32-18)34-20-7-17-14(8-26-20)3-4-19(30)27-17/h5,7-8,13,15-16,29H,3-4,6,9-11H2,1-2H3,(H,27,30)/t13-,15-,16+/m1/s1.

What are the key properties of (6aR,8S)-2-fluoro-1-[(2R)-1-hydroxypropan-2-yl]oxy-3-methyl-8-[(2-oxo-3,4-dihydro-1H-1,6-naphthyridin-7-yl)oxy]-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzoxazepin-11-one?

(6aR,8S)-2-fluoro-1-[(2R)-1-hydroxypropan-2-yl]oxy-3-methyl-8-[(2-oxo-3,4-dihydro-1H-1,6-naphthyridin-7-yl)oxy]-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzoxazepin-11-one has a molecular weight of 471.49 g/mol, XLogP of 2.23, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (6aR,8S)-2-fluoro-1-[(2R)-1-hydroxypropan-2-yl]oxy-3-methyl-8-[(2-oxo-3,4-dihydro-1H-1,6-naphthyridin-7-yl)oxy]-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzoxazepin-11-one is sourced from PubChem (CID 169246188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).