N-(3,4-dichlorocyclohexa-1,5-dien-1-yl)-4-[3-(8-hydroxy-6-azaspiro[2.5]octan-6-yl)propyl]-5-oxo-1,4-diazepane-1-carboxamide

C22H32Cl2N4O3 — CID 91481600

About N-(3,4-dichlorocyclohexa-1,5-dien-1-yl)-4-[3-(8-hydroxy-6-azaspiro[2.5]octan-6-yl)propyl]-5-oxo-1,4-diazepane-1-carboxamide

N-(3,4-dichlorocyclohexa-1,5-dien-1-yl)-4-[3-(8-hydroxy-6-azaspiro[2.5]octan-6-yl)propyl]-5-oxo-1,4-diazepane-1-carboxamide (PubChem CID 91481600) has the molecular formula C22H32Cl2N4O3 and a molecular weight of 471.43 g/mol. Its IUPAC name is N-(3,4-dichlorocyclohexa-1,5-dien-1-yl)-4-[3-(8-hydroxy-6-azaspiro[2.5]octan-6-yl)propyl]-5-oxo-1,4-diazepane-1-carboxamide.

Molecular Properties

• Compound Name: N-(3,4-dichlorocyclohexa-1,5-dien-1-yl)-4-[3-(8-hydroxy-6-azaspiro[2.5]octan-6-yl)propyl]-5-oxo-1,4-diazepane-1-carboxamide
• PubChem CID: 91481600
• Molecular Formula: C22H32Cl2N4O3
• Molecular Weight: 471.43 g/mol
• Exact Mass: 470.19
• IUPAC Name: N-(3,4-dichlorocyclohexa-1,5-dien-1-yl)-4-[3-(8-hydroxy-6-azaspiro[2.5]octan-6-yl)propyl]-5-oxo-1,4-diazepane-1-carboxamide
• SMILES: O=C1CCN(C(=O)NC2=CC(Cl)C(Cl)C=C2)CCN1CCCN1CCC2(CC2)C(O)C1
• InChI: InChI=1S/C22H32Cl2N4O3/c23-17-3-2-16(14-18(17)24)25-21(31)28-10-4-20(30)27(12-13-28)9-1-8-26-11-7-22(5-6-22)19(29)15-26/h2-3,14,17-19,29H,1,4-13,15H2,(H,25,31)
• InChIKey: FTQWIJDZHXAOIE-UHFFFAOYSA-N
• XLogP: 2.14
• TPSA: 76.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	471.43
LogP ≤ 5	2.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-(3,4-dichlorocyclohexa-1,5-dien-1-yl)-4-[3-(8-hydroxy-6-azaspiro[2.5]octan-6-yl)propyl]-5-oxo-1,4-diazepane-1-carboxamide (CID 91481600) is N-(3,4-dichlorocyclohexa-1,5-dien-1-yl)-4-[3-(8-hydroxy-6-azaspiro[2.5]octan-6-yl)propyl]-5-oxo-1,4-diazepane-1-carboxamide.

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

The canonical SMILES for N-(3,4-dichlorocyclohexa-1,5-dien-1-yl)-4-[3-(8-hydroxy-6-azaspiro[2.5]octan-6-yl)propyl]-5-oxo-1,4-diazepane-1-carboxamide is O=C1CCN(C(=O)NC2=CC(Cl)C(Cl)C=C2)CCN1CCCN1CCC2(CC2)C(O)C1.

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

The InChIKey is FTQWIJDZHXAOIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32Cl2N4O3/c23-17-3-2-16(14-18(17)24)25-21(31)28-10-4-20(30)27(12-13-28)9-1-8-26-11-7-22(5-6-22)19(29)15-26/h2-3,14,17-19,29H,1,4-13,15H2,(H,25,31).

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

N-(3,4-dichlorocyclohexa-1,5-dien-1-yl)-4-[3-(8-hydroxy-6-azaspiro[2.5]octan-6-yl)propyl]-5-oxo-1,4-diazepane-1-carboxamide has a molecular weight of 471.43 g/mol, XLogP of 2.14, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3,4-dichlorocyclohexa-1,5-dien-1-yl)-4-[3-(8-hydroxy-6-azaspiro[2.5]octan-6-yl)propyl]-5-oxo-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 91481600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).