(1S,9R)-11-[2-[(4R)-2,2-dimethyl-4-phenyloxan-4-yl]acetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C26H32N2O3 — CID 7077267

About (1S,9R)-11-[2-[(4R)-2,2-dimethyl-4-phenyloxan-4-yl]acetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

(1S,9R)-11-[2-[(4R)-2,2-dimethyl-4-phenyloxan-4-yl]acetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 7077267) has the molecular formula C26H32N2O3 and a molecular weight of 420.55 g/mol. Its IUPAC name is (1S,9R)-11-[2-[(4R)-2,2-dimethyl-4-phenyloxan-4-yl]acetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

• Compound Name: (1S,9R)-11-[2-[(4R)-2,2-dimethyl-4-phenyloxan-4-yl]acetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
• PubChem CID: 7077267
• Molecular Formula: C26H32N2O3
• Molecular Weight: 420.55 g/mol
• Exact Mass: 420.24
• IUPAC Name: (1S,9R)-11-[2-[(4R)-2,2-dimethyl-4-phenyloxan-4-yl]acetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
• SMILES: CC1(C)C[C@](CC(=O)N2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)(c2ccccc2)CCO1
• InChI: InChI=1S/C26H32N2O3/c1-25(2)18-26(11-12-31-25,21-7-4-3-5-8-21)14-24(30)27-15-19-13-20(17-27)22-9-6-10-23(29)28(22)16-19/h3-10,19-20H,11-18H2,1-2H3/t19-,20+,26+/m1/s1
• InChIKey: MMMMALMYFQWTGY-GOHWNWGWSA-N
• XLogP: 3.71
• TPSA: 51.54 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	420.55
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of (1S,9R)-11-[2-[(4R)-2,2-dimethyl-4-phenyloxan-4-yl]acetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 7077267) is (1S,9R)-11-[2-[(4R)-2,2-dimethyl-4-phenyloxan-4-yl]acetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

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

The canonical SMILES for (1S,9R)-11-[2-[(4R)-2,2-dimethyl-4-phenyloxan-4-yl]acetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is CC1(C)C[C@](CC(=O)N2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)(c2ccccc2)CCO1.

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

The InChIKey is MMMMALMYFQWTGY-GOHWNWGWSA-N. The full InChI is InChI=1S/C26H32N2O3/c1-25(2)18-26(11-12-31-25,21-7-4-3-5-8-21)14-24(30)27-15-19-13-20(17-27)22-9-6-10-23(29)28(22)16-19/h3-10,19-20H,11-18H2,1-2H3/t19-,20+,26+/m1/s1.

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

(1S,9R)-11-[2-[(4R)-2,2-dimethyl-4-phenyloxan-4-yl]acetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 420.55 g/mol, XLogP of 3.71, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,9R)-11-[2-[(4R)-2,2-dimethyl-4-phenyloxan-4-yl]acetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 7077267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).