N-(3,4-dichlorophenyl)-4-[4-(8-hydroxy-6-azaspiro[2.5]octan-6-yl)-1-methoxybutan-2-yl]-5-oxo-1,4-diazepane-1-carboxamide

C24H34Cl2N4O4 — CID 72529282

About N-(3,4-dichlorophenyl)-4-[4-(8-hydroxy-6-azaspiro[2.5]octan-6-yl)-1-methoxybutan-2-yl]-5-oxo-1,4-diazepane-1-carboxamide

N-(3,4-dichlorophenyl)-4-[4-(8-hydroxy-6-azaspiro[2.5]octan-6-yl)-1-methoxybutan-2-yl]-5-oxo-1,4-diazepane-1-carboxamide (PubChem CID 72529282) has the molecular formula C24H34Cl2N4O4 and a molecular weight of 513.47 g/mol. Its IUPAC name is N-(3,4-dichlorophenyl)-4-[4-(8-hydroxy-6-azaspiro[2.5]octan-6-yl)-1-methoxybutan-2-yl]-5-oxo-1,4-diazepane-1-carboxamide.

Molecular Properties

• Compound Name: N-(3,4-dichlorophenyl)-4-[4-(8-hydroxy-6-azaspiro[2.5]octan-6-yl)-1-methoxybutan-2-yl]-5-oxo-1,4-diazepane-1-carboxamide
• PubChem CID: 72529282
• Molecular Formula: C24H34Cl2N4O4
• Molecular Weight: 513.47 g/mol
• Exact Mass: 512.20
• IUPAC Name: N-(3,4-dichlorophenyl)-4-[4-(8-hydroxy-6-azaspiro[2.5]octan-6-yl)-1-methoxybutan-2-yl]-5-oxo-1,4-diazepane-1-carboxamide
• SMILES: COCC(CCN1CCC2(CC2)C(O)C1)N1CCN(C(=O)Nc2ccc(Cl)c(Cl)c2)CCC1=O
• InChI: InChI=1S/C24H34Cl2N4O4/c1-34-16-18(4-9-28-11-8-24(6-7-24)21(31)15-28)30-13-12-29(10-5-22(30)32)23(33)27-17-2-3-19(25)20(26)14-17/h2-3,14,18,21,31H,4-13,15-16H2,1H3,(H,27,33)
• InChIKey: GPYZXWVFIZCBBT-UHFFFAOYSA-N
• XLogP: 3.31
• TPSA: 85.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.47
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dichlorophenyl)-4-[4-(8-hydroxy-6-azaspiro[2.5]octan-6-yl)-1-methoxybutan-2-yl]-5-oxo-1,4-diazepane-1-carboxamide?

The IUPAC name of N-(3,4-dichlorophenyl)-4-[4-(8-hydroxy-6-azaspiro[2.5]octan-6-yl)-1-methoxybutan-2-yl]-5-oxo-1,4-diazepane-1-carboxamide (CID 72529282) is N-(3,4-dichlorophenyl)-4-[4-(8-hydroxy-6-azaspiro[2.5]octan-6-yl)-1-methoxybutan-2-yl]-5-oxo-1,4-diazepane-1-carboxamide.

What is the SMILES notation for N-(3,4-dichlorophenyl)-4-[4-(8-hydroxy-6-azaspiro[2.5]octan-6-yl)-1-methoxybutan-2-yl]-5-oxo-1,4-diazepane-1-carboxamide?

The canonical SMILES for N-(3,4-dichlorophenyl)-4-[4-(8-hydroxy-6-azaspiro[2.5]octan-6-yl)-1-methoxybutan-2-yl]-5-oxo-1,4-diazepane-1-carboxamide is COCC(CCN1CCC2(CC2)C(O)C1)N1CCN(C(=O)Nc2ccc(Cl)c(Cl)c2)CCC1=O.

What is the InChIKey of N-(3,4-dichlorophenyl)-4-[4-(8-hydroxy-6-azaspiro[2.5]octan-6-yl)-1-methoxybutan-2-yl]-5-oxo-1,4-diazepane-1-carboxamide?

The InChIKey is GPYZXWVFIZCBBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34Cl2N4O4/c1-34-16-18(4-9-28-11-8-24(6-7-24)21(31)15-28)30-13-12-29(10-5-22(30)32)23(33)27-17-2-3-19(25)20(26)14-17/h2-3,14,18,21,31H,4-13,15-16H2,1H3,(H,27,33).

What are the key properties of N-(3,4-dichlorophenyl)-4-[4-(8-hydroxy-6-azaspiro[2.5]octan-6-yl)-1-methoxybutan-2-yl]-5-oxo-1,4-diazepane-1-carboxamide?

N-(3,4-dichlorophenyl)-4-[4-(8-hydroxy-6-azaspiro[2.5]octan-6-yl)-1-methoxybutan-2-yl]-5-oxo-1,4-diazepane-1-carboxamide has a molecular weight of 513.47 g/mol, XLogP of 3.31, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3,4-dichlorophenyl)-4-[4-(8-hydroxy-6-azaspiro[2.5]octan-6-yl)-1-methoxybutan-2-yl]-5-oxo-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 72529282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).