1-[(E)-3-(3-chlorophenyl)prop-2-enoyl]-4-[4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-1-methoxy-4-oxobutan-2-yl]-1,4-diazepan-5-one

C26H34ClN3O5 — CID 58232160

About 1-[(E)-3-(3-chlorophenyl)prop-2-enoyl]-4-[4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-1-methoxy-4-oxobutan-2-yl]-1,4-diazepan-5-one

1-[(E)-3-(3-chlorophenyl)prop-2-enoyl]-4-[4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-1-methoxy-4-oxobutan-2-yl]-1,4-diazepan-5-one (PubChem CID 58232160) has the molecular formula C26H34ClN3O5 and a molecular weight of 504.03 g/mol. Its IUPAC name is 1-[(E)-3-(3-chlorophenyl)prop-2-enoyl]-4-[4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-1-methoxy-4-oxobutan-2-yl]-1,4-diazepan-5-one.

Molecular Properties

• Compound Name: 1-[(E)-3-(3-chlorophenyl)prop-2-enoyl]-4-[4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-1-methoxy-4-oxobutan-2-yl]-1,4-diazepan-5-one
• PubChem CID: 58232160
• Molecular Formula: C26H34ClN3O5
• Molecular Weight: 504.03 g/mol
• Exact Mass: 503.22
• IUPAC Name: 1-[(E)-3-(3-chlorophenyl)prop-2-enoyl]-4-[4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-1-methoxy-4-oxobutan-2-yl]-1,4-diazepan-5-one
• SMILES: COCC(CC(=O)N1CCC2(CC2)[C@H](O)C1)N1CCN(C(=O)/C=C/c2cccc(Cl)c2)CCC1=O
• InChI: InChI=1S/C26H34ClN3O5/c1-35-18-21(16-25(34)29-12-10-26(8-9-26)22(31)17-29)30-14-13-28(11-7-24(30)33)23(32)6-5-19-3-2-4-20(27)15-19/h2-6,15,21-22,31H,7-14,16-18H2,1H3/b6-5+/t21?,22-/m1/s1
• InChIKey: FLDRRVJRYWWMEC-AQAXKCDDSA-N
• XLogP: 2.19
• TPSA: 90.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.03
LogP ≤ 5	2.19
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 1-[(E)-3-(3-chlorophenyl)prop-2-enoyl]-4-[4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-1-methoxy-4-oxobutan-2-yl]-1,4-diazepan-5-one?

The IUPAC name of 1-[(E)-3-(3-chlorophenyl)prop-2-enoyl]-4-[4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-1-methoxy-4-oxobutan-2-yl]-1,4-diazepan-5-one (CID 58232160) is 1-[(E)-3-(3-chlorophenyl)prop-2-enoyl]-4-[4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-1-methoxy-4-oxobutan-2-yl]-1,4-diazepan-5-one.

What is the SMILES notation for 1-[(E)-3-(3-chlorophenyl)prop-2-enoyl]-4-[4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-1-methoxy-4-oxobutan-2-yl]-1,4-diazepan-5-one?

The canonical SMILES for 1-[(E)-3-(3-chlorophenyl)prop-2-enoyl]-4-[4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-1-methoxy-4-oxobutan-2-yl]-1,4-diazepan-5-one is COCC(CC(=O)N1CCC2(CC2)[C@H](O)C1)N1CCN(C(=O)/C=C/c2cccc(Cl)c2)CCC1=O.

What is the InChIKey of 1-[(E)-3-(3-chlorophenyl)prop-2-enoyl]-4-[4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-1-methoxy-4-oxobutan-2-yl]-1,4-diazepan-5-one?

The InChIKey is FLDRRVJRYWWMEC-AQAXKCDDSA-N. The full InChI is InChI=1S/C26H34ClN3O5/c1-35-18-21(16-25(34)29-12-10-26(8-9-26)22(31)17-29)30-14-13-28(11-7-24(30)33)23(32)6-5-19-3-2-4-20(27)15-19/h2-6,15,21-22,31H,7-14,16-18H2,1H3/b6-5+/t21?,22-/m1/s1.

What are the key properties of 1-[(E)-3-(3-chlorophenyl)prop-2-enoyl]-4-[4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-1-methoxy-4-oxobutan-2-yl]-1,4-diazepan-5-one?

1-[(E)-3-(3-chlorophenyl)prop-2-enoyl]-4-[4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-1-methoxy-4-oxobutan-2-yl]-1,4-diazepan-5-one has a molecular weight of 504.03 g/mol, XLogP of 2.19, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(E)-3-(3-chlorophenyl)prop-2-enoyl]-4-[4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-1-methoxy-4-oxobutan-2-yl]-1,4-diazepan-5-one is sourced from PubChem (CID 58232160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).