(6aR,8S)-1-(cyclopropylmethoxy)-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

C25H27N3O5 — CID 169246306

About (6aR,8S)-1-(cyclopropylmethoxy)-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)-1-(cyclopropylmethoxy)-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 169246306) has the molecular formula C25H27N3O5 and a molecular weight of 449.51 g/mol. Its IUPAC name is (6aR,8S)-1-(cyclopropylmethoxy)-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)-1-(cyclopropylmethoxy)-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: 169246306
• Molecular Formula: C25H27N3O5
• Molecular Weight: 449.51 g/mol
• Exact Mass: 449.20
• IUPAC Name: (6aR,8S)-1-(cyclopropylmethoxy)-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: Cc1cc(OCC2CC2)c2c(c1)OC[C@H]1C[C@H](Oc3cc4c(cn3)CCC(=O)N4)CN1C2=O
• InChI: InChI=1S/C25H27N3O5/c1-14-6-20(31-12-15-2-3-15)24-21(7-14)32-13-17-8-18(11-28(17)25(24)30)33-23-9-19-16(10-26-23)4-5-22(29)27-19/h6-7,9-10,15,17-18H,2-5,8,11-13H2,1H3,(H,27,29)/t17-,18+/m1/s1
• InChIKey: TXEVEGAGYITWCH-MSOLQXFVSA-N
• XLogP: 3.12
• TPSA: 89.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	449.51
LogP ≤ 5	3.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (6aR,8S)-1-(cyclopropylmethoxy)-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)-1-(cyclopropylmethoxy)-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 169246306) is (6aR,8S)-1-(cyclopropylmethoxy)-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)-1-(cyclopropylmethoxy)-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)-1-(cyclopropylmethoxy)-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 Cc1cc(OCC2CC2)c2c(c1)OC[C@H]1C[C@H](Oc3cc4c(cn3)CCC(=O)N4)CN1C2=O.

What is the InChIKey of (6aR,8S)-1-(cyclopropylmethoxy)-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 TXEVEGAGYITWCH-MSOLQXFVSA-N. The full InChI is InChI=1S/C25H27N3O5/c1-14-6-20(31-12-15-2-3-15)24-21(7-14)32-13-17-8-18(11-28(17)25(24)30)33-23-9-19-16(10-26-23)4-5-22(29)27-19/h6-7,9-10,15,17-18H,2-5,8,11-13H2,1H3,(H,27,29)/t17-,18+/m1/s1.

What are the key properties of (6aR,8S)-1-(cyclopropylmethoxy)-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)-1-(cyclopropylmethoxy)-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 449.51 g/mol, XLogP of 3.12, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (6aR,8S)-1-(cyclopropylmethoxy)-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 169246306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).