(8R)-7-(2-benzoylbenzoyl)-3-[3-[[(E)-but-2-enoyl]amino]phenyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide

C31H28N4O5 — CID 16745483

About (8R)-7-(2-benzoylbenzoyl)-3-[3-[[(E)-but-2-enoyl]amino]phenyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide

(8R)-7-(2-benzoylbenzoyl)-3-[3-[[(E)-but-2-enoyl]amino]phenyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide (PubChem CID 16745483) has the molecular formula C31H28N4O5 and a molecular weight of 536.59 g/mol. Its IUPAC name is (8R)-7-(2-benzoylbenzoyl)-3-[3-[[(E)-but-2-enoyl]amino]phenyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide.

Molecular Properties

• Compound Name: (8R)-7-(2-benzoylbenzoyl)-3-[3-[[(E)-but-2-enoyl]amino]phenyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide
• PubChem CID: 16745483
• Molecular Formula: C31H28N4O5
• Molecular Weight: 536.59 g/mol
• Exact Mass: 536.21
• IUPAC Name: (8R)-7-(2-benzoylbenzoyl)-3-[3-[[(E)-but-2-enoyl]amino]phenyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide
• SMILES: C/C=C/C(=O)Nc1cccc(C2=NOC3(C2)C[C@H](C(N)=O)N(C(=O)c2ccccc2C(=O)c2ccccc2)C3)c1
• InChI: InChI=1S/C31H28N4O5/c1-2-9-27(36)33-22-13-8-12-21(16-22)25-17-31(40-34-25)18-26(29(32)38)35(19-31)30(39)24-15-7-6-14-23(24)28(37)20-10-4-3-5-11-20/h2-16,26H,17-19H2,1H3,(H2,32,38)(H,33,36)/b9-2+/t26-,31?/m1/s1
• InChIKey: JTZGCYRZDJCSFF-PAEFPYMKSA-N
• XLogP: 3.70
• TPSA: 131.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.59
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (8R)-7-(2-benzoylbenzoyl)-3-[3-[[(E)-but-2-enoyl]amino]phenyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide?

The IUPAC name of (8R)-7-(2-benzoylbenzoyl)-3-[3-[[(E)-but-2-enoyl]amino]phenyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide (CID 16745483) is (8R)-7-(2-benzoylbenzoyl)-3-[3-[[(E)-but-2-enoyl]amino]phenyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide.

What is the SMILES notation for (8R)-7-(2-benzoylbenzoyl)-3-[3-[[(E)-but-2-enoyl]amino]phenyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide?

The canonical SMILES for (8R)-7-(2-benzoylbenzoyl)-3-[3-[[(E)-but-2-enoyl]amino]phenyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide is C/C=C/C(=O)Nc1cccc(C2=NOC3(C2)C[C@H](C(N)=O)N(C(=O)c2ccccc2C(=O)c2ccccc2)C3)c1.

What is the InChIKey of (8R)-7-(2-benzoylbenzoyl)-3-[3-[[(E)-but-2-enoyl]amino]phenyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide?

The InChIKey is JTZGCYRZDJCSFF-PAEFPYMKSA-N. The full InChI is InChI=1S/C31H28N4O5/c1-2-9-27(36)33-22-13-8-12-21(16-22)25-17-31(40-34-25)18-26(29(32)38)35(19-31)30(39)24-15-7-6-14-23(24)28(37)20-10-4-3-5-11-20/h2-16,26H,17-19H2,1H3,(H2,32,38)(H,33,36)/b9-2+/t26-,31?/m1/s1.

What are the key properties of (8R)-7-(2-benzoylbenzoyl)-3-[3-[[(E)-but-2-enoyl]amino]phenyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide?

(8R)-7-(2-benzoylbenzoyl)-3-[3-[[(E)-but-2-enoyl]amino]phenyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide has a molecular weight of 536.59 g/mol, XLogP of 3.70, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (8R)-7-(2-benzoylbenzoyl)-3-[3-[[(E)-but-2-enoyl]amino]phenyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide is sourced from PubChem (CID 16745483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).