(2S,6R)-4-(1-benzofuran-2-ylmethyl)-11-[3-(2-oxo-1-pyridinyl)propanoyl]-15-oxa-4,8,11-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one

C33H36N4O5 — CID 155916559

About (2S,6R)-4-(1-benzofuran-2-ylmethyl)-11-[3-(2-oxo-1-pyridinyl)propanoyl]-15-oxa-4,8,11-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one

(2S,6R)-4-(1-benzofuran-2-ylmethyl)-11-[3-(2-oxo-1-pyridinyl)propanoyl]-15-oxa-4,8,11-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one (PubChem CID 155916559) has the molecular formula C33H36N4O5 and a molecular weight of 568.67 g/mol. Its IUPAC name is (2S,6R)-4-(1-benzofuran-2-ylmethyl)-11-[3-(2-oxo-1-pyridinyl)propanoyl]-15-oxa-4,8,11-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one.

Molecular Properties

• Compound Name: (2S,6R)-4-(1-benzofuran-2-ylmethyl)-11-[3-(2-oxo-1-pyridinyl)propanoyl]-15-oxa-4,8,11-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one
• PubChem CID: 155916559
• Molecular Formula: C33H36N4O5
• Molecular Weight: 568.67 g/mol
• Exact Mass: 568.27
• IUPAC Name: (2S,6R)-4-(1-benzofuran-2-ylmethyl)-11-[3-(2-oxo-1-pyridinyl)propanoyl]-15-oxa-4,8,11-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one
• SMILES: O=C1NCCN(C(=O)CCn2ccccc2=O)CCCOc2cccc(c2)[C@H]2CN(Cc3cc4ccccc4o3)C[C@H]12
• InChI: InChI=1S/C33H36N4O5/c38-31-11-3-4-14-36(31)16-12-32(39)37-15-6-18-41-26-9-5-8-24(19-26)28-22-35(23-29(28)33(40)34-13-17-37)21-27-20-25-7-1-2-10-30(25)42-27/h1-5,7-11,14,19-20,28-29H,6,12-13,15-18,21-23H2,(H,34,40)/t28-,29+/m1/s1
• InChIKey: GLSVIRWHRAODAF-WDYNHAJCSA-N
• XLogP: 3.63
• TPSA: 97.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.67
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S,6R)-4-(1-benzofuran-2-ylmethyl)-11-[3-(2-oxo-1-pyridinyl)propanoyl]-15-oxa-4,8,11-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one?

The IUPAC name of (2S,6R)-4-(1-benzofuran-2-ylmethyl)-11-[3-(2-oxo-1-pyridinyl)propanoyl]-15-oxa-4,8,11-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one (CID 155916559) is (2S,6R)-4-(1-benzofuran-2-ylmethyl)-11-[3-(2-oxo-1-pyridinyl)propanoyl]-15-oxa-4,8,11-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one.

What is the SMILES notation for (2S,6R)-4-(1-benzofuran-2-ylmethyl)-11-[3-(2-oxo-1-pyridinyl)propanoyl]-15-oxa-4,8,11-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one?

The canonical SMILES for (2S,6R)-4-(1-benzofuran-2-ylmethyl)-11-[3-(2-oxo-1-pyridinyl)propanoyl]-15-oxa-4,8,11-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one is O=C1NCCN(C(=O)CCn2ccccc2=O)CCCOc2cccc(c2)[C@H]2CN(Cc3cc4ccccc4o3)C[C@H]12.

What is the InChIKey of (2S,6R)-4-(1-benzofuran-2-ylmethyl)-11-[3-(2-oxo-1-pyridinyl)propanoyl]-15-oxa-4,8,11-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one?

The InChIKey is GLSVIRWHRAODAF-WDYNHAJCSA-N. The full InChI is InChI=1S/C33H36N4O5/c38-31-11-3-4-14-36(31)16-12-32(39)37-15-6-18-41-26-9-5-8-24(19-26)28-22-35(23-29(28)33(40)34-13-17-37)21-27-20-25-7-1-2-10-30(25)42-27/h1-5,7-11,14,19-20,28-29H,6,12-13,15-18,21-23H2,(H,34,40)/t28-,29+/m1/s1.

What are the key properties of (2S,6R)-4-(1-benzofuran-2-ylmethyl)-11-[3-(2-oxo-1-pyridinyl)propanoyl]-15-oxa-4,8,11-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one?

(2S,6R)-4-(1-benzofuran-2-ylmethyl)-11-[3-(2-oxo-1-pyridinyl)propanoyl]-15-oxa-4,8,11-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one has a molecular weight of 568.67 g/mol, XLogP of 3.63, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,6R)-4-(1-benzofuran-2-ylmethyl)-11-[3-(2-oxo-1-pyridinyl)propanoyl]-15-oxa-4,8,11-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one is sourced from PubChem (CID 155916559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).