N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-(6,7-dihydro-5H-cyclopenta[f][1]benzofuran-3-yl)acetamide

C26H29NO4 — CID 8897998

About N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-(6,7-dihydro-5H-cyclopenta[f][1]benzofuran-3-yl)acetamide

N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-(6,7-dihydro-5H-cyclopenta[f][1]benzofuran-3-yl)acetamide (PubChem CID 8897998) has the molecular formula C26H29NO4 and a molecular weight of 419.52 g/mol. Its IUPAC name is N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-(6,7-dihydro-5H-cyclopenta[f][1]benzofuran-3-yl)acetamide.

Molecular Properties

• Compound Name: N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-(6,7-dihydro-5H-cyclopenta[f][1]benzofuran-3-yl)acetamide
• PubChem CID: 8897998
• Molecular Formula: C26H29NO4
• Molecular Weight: 419.52 g/mol
• Exact Mass: 419.21
• IUPAC Name: N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-(6,7-dihydro-5H-cyclopenta[f][1]benzofuran-3-yl)acetamide
• SMILES: CC(C)[C@@H](NC(=O)Cc1coc2cc3c(cc12)CCC3)c1ccc2c(c1)OCCCO2
• InChI: InChI=1S/C26H29NO4/c1-16(2)26(19-7-8-22-24(13-19)30-10-4-9-29-22)27-25(28)14-20-15-31-23-12-18-6-3-5-17(18)11-21(20)23/h7-8,11-13,15-16,26H,3-6,9-10,14H2,1-2H3,(H,27,28)/t26-/m1/s1
• InChIKey: PHEOZUNVOPHXRT-AREMUKBSSA-N
• XLogP: 5.14
• TPSA: 60.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	419.52
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-(6,7-dihydro-5H-cyclopenta[f][1]benzofuran-3-yl)acetamide?

The IUPAC name of N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-(6,7-dihydro-5H-cyclopenta[f][1]benzofuran-3-yl)acetamide (CID 8897998) is N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-(6,7-dihydro-5H-cyclopenta[f][1]benzofuran-3-yl)acetamide.

What is the SMILES notation for N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-(6,7-dihydro-5H-cyclopenta[f][1]benzofuran-3-yl)acetamide?

The canonical SMILES for N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-(6,7-dihydro-5H-cyclopenta[f][1]benzofuran-3-yl)acetamide is CC(C)[C@@H](NC(=O)Cc1coc2cc3c(cc12)CCC3)c1ccc2c(c1)OCCCO2.

What is the InChIKey of N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-(6,7-dihydro-5H-cyclopenta[f][1]benzofuran-3-yl)acetamide?

The InChIKey is PHEOZUNVOPHXRT-AREMUKBSSA-N. The full InChI is InChI=1S/C26H29NO4/c1-16(2)26(19-7-8-22-24(13-19)30-10-4-9-29-22)27-25(28)14-20-15-31-23-12-18-6-3-5-17(18)11-21(20)23/h7-8,11-13,15-16,26H,3-6,9-10,14H2,1-2H3,(H,27,28)/t26-/m1/s1.

What are the key properties of N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-(6,7-dihydro-5H-cyclopenta[f][1]benzofuran-3-yl)acetamide?

N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-(6,7-dihydro-5H-cyclopenta[f][1]benzofuran-3-yl)acetamide has a molecular weight of 419.52 g/mol, XLogP of 5.14, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-(6,7-dihydro-5H-cyclopenta[f][1]benzofuran-3-yl)acetamide is sourced from PubChem (CID 8897998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).