(1S,9R)-11-[(4R)-2,2-dimethyloxane-4-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C19H26N2O3 — CID 932870

About (1S,9R)-11-[(4R)-2,2-dimethyloxane-4-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

(1S,9R)-11-[(4R)-2,2-dimethyloxane-4-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 932870) has the molecular formula C19H26N2O3 and a molecular weight of 330.43 g/mol. Its IUPAC name is (1S,9R)-11-[(4R)-2,2-dimethyloxane-4-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

• Compound Name: (1S,9R)-11-[(4R)-2,2-dimethyloxane-4-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
• PubChem CID: 932870
• Molecular Formula: C19H26N2O3
• Molecular Weight: 330.43 g/mol
• Exact Mass: 330.19
• IUPAC Name: (1S,9R)-11-[(4R)-2,2-dimethyloxane-4-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
• SMILES: CC1(C)C[C@H](C(=O)N2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)CCO1
• InChI: InChI=1S/C19H26N2O3/c1-19(2)9-14(6-7-24-19)18(23)20-10-13-8-15(12-20)16-4-3-5-17(22)21(16)11-13/h3-5,13-15H,6-12H2,1-2H3/t13-,14-,15+/m1/s1
• InChIKey: QHHWCSVBSCFMCZ-KFWWJZLASA-N
• XLogP: 2.00
• TPSA: 51.54 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 1
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	330.43
LogP ≤ 5	2.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of (1S,9R)-11-[(4R)-2,2-dimethyloxane-4-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 932870) is (1S,9R)-11-[(4R)-2,2-dimethyloxane-4-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

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

The canonical SMILES for (1S,9R)-11-[(4R)-2,2-dimethyloxane-4-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is CC1(C)C[C@H](C(=O)N2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)CCO1.

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

The InChIKey is QHHWCSVBSCFMCZ-KFWWJZLASA-N. The full InChI is InChI=1S/C19H26N2O3/c1-19(2)9-14(6-7-24-19)18(23)20-10-13-8-15(12-20)16-4-3-5-17(22)21(16)11-13/h3-5,13-15H,6-12H2,1-2H3/t13-,14-,15+/m1/s1.

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

(1S,9R)-11-[(4R)-2,2-dimethyloxane-4-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 330.43 g/mol, XLogP of 2.00, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,9R)-11-[(4R)-2,2-dimethyloxane-4-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 932870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).