1-[(1S,2S,9S,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-3-(2,3-dihydro-1-benzofuran-5-yl)propan-1-one

C26H34N2O2 — CID 154808973

About 1-[(1S,2S,9S,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-3-(2,3-dihydro-1-benzofuran-5-yl)propan-1-one

1-[(1S,2S,9S,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-3-(2,3-dihydro-1-benzofuran-5-yl)propan-1-one (PubChem CID 154808973) has the molecular formula C26H34N2O2 and a molecular weight of 406.57 g/mol. Its IUPAC name is 1-[(1S,2S,9S,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-3-(2,3-dihydro-1-benzofuran-5-yl)propan-1-one.

Molecular Properties

• Compound Name: 1-[(1S,2S,9S,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-3-(2,3-dihydro-1-benzofuran-5-yl)propan-1-one
• PubChem CID: 154808973
• Molecular Formula: C26H34N2O2
• Molecular Weight: 406.57 g/mol
• Exact Mass: 406.26
• IUPAC Name: 1-[(1S,2S,9S,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-3-(2,3-dihydro-1-benzofuran-5-yl)propan-1-one
• SMILES: O=C(CCc1ccc2c(c1)CCO2)N1CCCC2=C[C@@H]3C[C@@H](CN4CCCC[C@H]34)[C@@H]21
• InChI: InChI=1S/C26H34N2O2/c29-25(9-7-18-6-8-24-19(14-18)10-13-30-24)28-12-3-4-20-15-21-16-22(26(20)28)17-27-11-2-1-5-23(21)27/h6,8,14-15,21-23,26H,1-5,7,9-13,16-17H2/t21-,22+,23-,26-/m1/s1
• InChIKey: ZRBXXIDEDYNXKB-ZGXDEKTJSA-N
• XLogP: 3.98
• TPSA: 32.78 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	406.57
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2S,9S,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-3-(2,3-dihydro-1-benzofuran-5-yl)propan-1-one?

The IUPAC name of 1-[(1S,2S,9S,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-3-(2,3-dihydro-1-benzofuran-5-yl)propan-1-one (CID 154808973) is 1-[(1S,2S,9S,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-3-(2,3-dihydro-1-benzofuran-5-yl)propan-1-one.

What is the SMILES notation for 1-[(1S,2S,9S,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-3-(2,3-dihydro-1-benzofuran-5-yl)propan-1-one?

The canonical SMILES for 1-[(1S,2S,9S,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-3-(2,3-dihydro-1-benzofuran-5-yl)propan-1-one is O=C(CCc1ccc2c(c1)CCO2)N1CCCC2=C[C@@H]3C[C@@H](CN4CCCC[C@H]34)[C@@H]21.

What is the InChIKey of 1-[(1S,2S,9S,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-3-(2,3-dihydro-1-benzofuran-5-yl)propan-1-one?

The InChIKey is ZRBXXIDEDYNXKB-ZGXDEKTJSA-N. The full InChI is InChI=1S/C26H34N2O2/c29-25(9-7-18-6-8-24-19(14-18)10-13-30-24)28-12-3-4-20-15-21-16-22(26(20)28)17-27-11-2-1-5-23(21)27/h6,8,14-15,21-23,26H,1-5,7,9-13,16-17H2/t21-,22+,23-,26-/m1/s1.

What are the key properties of 1-[(1S,2S,9S,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-3-(2,3-dihydro-1-benzofuran-5-yl)propan-1-one?

1-[(1S,2S,9S,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-3-(2,3-dihydro-1-benzofuran-5-yl)propan-1-one has a molecular weight of 406.57 g/mol, XLogP of 3.98, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1S,2S,9S,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-3-(2,3-dihydro-1-benzofuran-5-yl)propan-1-one is sourced from PubChem (CID 154808973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).