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

C25H32ClN3O5 — CID 123953062

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

1-[3-(3-chlorophenyl)prop-2-enoyl]-4-[1-hydroxy-4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-4-oxobutan-2-yl]-1,4-diazepan-5-one (PubChem CID 123953062) has the molecular formula C25H32ClN3O5 and a molecular weight of 490.00 g/mol. Its IUPAC name is 1-[3-(3-chlorophenyl)prop-2-enoyl]-4-[1-hydroxy-4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-4-oxobutan-2-yl]-1,4-diazepan-5-one.

Molecular Properties

• Compound Name: 1-[3-(3-chlorophenyl)prop-2-enoyl]-4-[1-hydroxy-4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-4-oxobutan-2-yl]-1,4-diazepan-5-one
• PubChem CID: 123953062
• Molecular Formula: C25H32ClN3O5
• Molecular Weight: 490.00 g/mol
• Exact Mass: 489.20
• IUPAC Name: 1-[3-(3-chlorophenyl)prop-2-enoyl]-4-[1-hydroxy-4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-4-oxobutan-2-yl]-1,4-diazepan-5-one
• SMILES: O=C(C=Cc1cccc(Cl)c1)N1CCC(=O)N(C(CO)CC(=O)N2CCC3(CC3)[C@H](O)C2)CC1
• InChI: InChI=1S/C25H32ClN3O5/c26-19-3-1-2-18(14-19)4-5-22(32)27-10-6-23(33)29(13-12-27)20(17-30)15-24(34)28-11-9-25(7-8-25)21(31)16-28/h1-5,14,20-21,30-31H,6-13,15-17H2/t20?,21-/m1/s1
• InChIKey: RLQVJYMPYGAXBC-BPGUCPLFSA-N
• XLogP: 1.54
• TPSA: 101.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.00
LogP ≤ 5	1.54
H-Bond Donors ≤ 5	2
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-[3-(3-chlorophenyl)prop-2-enoyl]-4-[1-hydroxy-4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-4-oxobutan-2-yl]-1,4-diazepan-5-one?

The IUPAC name of 1-[3-(3-chlorophenyl)prop-2-enoyl]-4-[1-hydroxy-4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-4-oxobutan-2-yl]-1,4-diazepan-5-one (CID 123953062) is 1-[3-(3-chlorophenyl)prop-2-enoyl]-4-[1-hydroxy-4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-4-oxobutan-2-yl]-1,4-diazepan-5-one.

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

The canonical SMILES for 1-[3-(3-chlorophenyl)prop-2-enoyl]-4-[1-hydroxy-4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-4-oxobutan-2-yl]-1,4-diazepan-5-one is O=C(C=Cc1cccc(Cl)c1)N1CCC(=O)N(C(CO)CC(=O)N2CCC3(CC3)[C@H](O)C2)CC1.

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

The InChIKey is RLQVJYMPYGAXBC-BPGUCPLFSA-N. The full InChI is InChI=1S/C25H32ClN3O5/c26-19-3-1-2-18(14-19)4-5-22(32)27-10-6-23(33)29(13-12-27)20(17-30)15-24(34)28-11-9-25(7-8-25)21(31)16-28/h1-5,14,20-21,30-31H,6-13,15-17H2/t20?,21-/m1/s1.

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

1-[3-(3-chlorophenyl)prop-2-enoyl]-4-[1-hydroxy-4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-4-oxobutan-2-yl]-1,4-diazepan-5-one has a molecular weight of 490.00 g/mol, XLogP of 1.54, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(3-chlorophenyl)prop-2-enoyl]-4-[1-hydroxy-4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-4-oxobutan-2-yl]-1,4-diazepan-5-one is sourced from PubChem (CID 123953062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).