(2S,6R)-4-(1-benzofuran-2-carbonyl)-12-[(E)-3-phenylprop-2-enoyl]-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one

C34H33N3O5 — CID 155918704

About (2S,6R)-4-(1-benzofuran-2-carbonyl)-12-[(E)-3-phenylprop-2-enoyl]-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one

(2S,6R)-4-(1-benzofuran-2-carbonyl)-12-[(E)-3-phenylprop-2-enoyl]-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one (PubChem CID 155918704) has the molecular formula C34H33N3O5 and a molecular weight of 563.65 g/mol. Its IUPAC name is (2S,6R)-4-(1-benzofuran-2-carbonyl)-12-[(E)-3-phenylprop-2-enoyl]-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one.

Molecular Properties

• Compound Name: (2S,6R)-4-(1-benzofuran-2-carbonyl)-12-[(E)-3-phenylprop-2-enoyl]-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one
• PubChem CID: 155918704
• Molecular Formula: C34H33N3O5
• Molecular Weight: 563.65 g/mol
• Exact Mass: 563.24
• IUPAC Name: (2S,6R)-4-(1-benzofuran-2-carbonyl)-12-[(E)-3-phenylprop-2-enoyl]-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one
• SMILES: O=C1NCCCN(C(=O)/C=C/c2ccccc2)CCOc2cccc(c2)[C@H]2CN(C(=O)c3cc4ccccc4o3)C[C@H]12
• InChI: InChI=1S/C34H33N3O5/c38-32(15-14-24-8-2-1-3-9-24)36-17-7-16-35-33(39)29-23-37(34(40)31-21-26-10-4-5-13-30(26)42-31)22-28(29)25-11-6-12-27(20-25)41-19-18-36/h1-6,8-15,20-21,28-29H,7,16-19,22-23H2,(H,35,39)/b15-14+/t28-,29+/m1/s1
• InChIKey: PDQUPOOKXRTRKP-CDYWHHJPSA-N
• XLogP: 4.73
• TPSA: 92.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.65
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,6R)-4-(1-benzofuran-2-carbonyl)-12-[(E)-3-phenylprop-2-enoyl]-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one?

The IUPAC name of (2S,6R)-4-(1-benzofuran-2-carbonyl)-12-[(E)-3-phenylprop-2-enoyl]-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one (CID 155918704) is (2S,6R)-4-(1-benzofuran-2-carbonyl)-12-[(E)-3-phenylprop-2-enoyl]-15-oxa-4,8,12-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-carbonyl)-12-[(E)-3-phenylprop-2-enoyl]-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one?

The canonical SMILES for (2S,6R)-4-(1-benzofuran-2-carbonyl)-12-[(E)-3-phenylprop-2-enoyl]-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one is O=C1NCCCN(C(=O)/C=C/c2ccccc2)CCOc2cccc(c2)[C@H]2CN(C(=O)c3cc4ccccc4o3)C[C@H]12.

What is the InChIKey of (2S,6R)-4-(1-benzofuran-2-carbonyl)-12-[(E)-3-phenylprop-2-enoyl]-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one?

The InChIKey is PDQUPOOKXRTRKP-CDYWHHJPSA-N. The full InChI is InChI=1S/C34H33N3O5/c38-32(15-14-24-8-2-1-3-9-24)36-17-7-16-35-33(39)29-23-37(34(40)31-21-26-10-4-5-13-30(26)42-31)22-28(29)25-11-6-12-27(20-25)41-19-18-36/h1-6,8-15,20-21,28-29H,7,16-19,22-23H2,(H,35,39)/b15-14+/t28-,29+/m1/s1.

What are the key properties of (2S,6R)-4-(1-benzofuran-2-carbonyl)-12-[(E)-3-phenylprop-2-enoyl]-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one?

(2S,6R)-4-(1-benzofuran-2-carbonyl)-12-[(E)-3-phenylprop-2-enoyl]-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one has a molecular weight of 563.65 g/mol, XLogP of 4.73, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,6R)-4-(1-benzofuran-2-carbonyl)-12-[(E)-3-phenylprop-2-enoyl]-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one is sourced from PubChem (CID 155918704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).