(1S,9R)-11-[3-(oxazinan-2-yl)propanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C18H25N3O3 — CID 46998992

About (1S,9R)-11-[3-(oxazinan-2-yl)propanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

(1S,9R)-11-[3-(oxazinan-2-yl)propanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 46998992) has the molecular formula C18H25N3O3 and a molecular weight of 331.42 g/mol. Its IUPAC name is (1S,9R)-11-[3-(oxazinan-2-yl)propanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

• Compound Name: (1S,9R)-11-[3-(oxazinan-2-yl)propanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
• PubChem CID: 46998992
• Molecular Formula: C18H25N3O3
• Molecular Weight: 331.42 g/mol
• Exact Mass: 331.19
• IUPAC Name: (1S,9R)-11-[3-(oxazinan-2-yl)propanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
• SMILES: O=C(CCN1CCCCO1)N1C[C@H]2C[C@@H](C1)c1cccc(=O)n1C2
• InChI: InChI=1S/C18H25N3O3/c22-17(6-8-20-7-1-2-9-24-20)19-11-14-10-15(13-19)16-4-3-5-18(23)21(16)12-14/h3-5,14-15H,1-2,6-13H2/t14-,15+/m1/s1
• InChIKey: HYYVWFYMZCKXJS-CABCVRRESA-N
• XLogP: 1.21
• TPSA: 54.78 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	331.42
LogP ≤ 5	1.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (1S,9R)-11-[3-(oxazinan-2-yl)propanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The IUPAC name of (1S,9R)-11-[3-(oxazinan-2-yl)propanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 46998992) is (1S,9R)-11-[3-(oxazinan-2-yl)propanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

What is the SMILES notation for (1S,9R)-11-[3-(oxazinan-2-yl)propanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The canonical SMILES for (1S,9R)-11-[3-(oxazinan-2-yl)propanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is O=C(CCN1CCCCO1)N1C[C@H]2C[C@@H](C1)c1cccc(=O)n1C2.

What is the InChIKey of (1S,9R)-11-[3-(oxazinan-2-yl)propanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The InChIKey is HYYVWFYMZCKXJS-CABCVRRESA-N. The full InChI is InChI=1S/C18H25N3O3/c22-17(6-8-20-7-1-2-9-24-20)19-11-14-10-15(13-19)16-4-3-5-18(23)21(16)12-14/h3-5,14-15H,1-2,6-13H2/t14-,15+/m1/s1.

What are the key properties of (1S,9R)-11-[3-(oxazinan-2-yl)propanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

(1S,9R)-11-[3-(oxazinan-2-yl)propanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 331.42 g/mol, XLogP of 1.21, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,9R)-11-[3-(oxazinan-2-yl)propanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 46998992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).