N-[3-chloro-6-[(E)-3-[9-[(4-fluorophenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl]-3-oxoprop-1-enyl]-2-methoxyphenyl]acetamide

C25H27ClFN3O4 — CID 58946836

About N-[3-chloro-6-[(E)-3-[9-[(4-fluorophenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl]-3-oxoprop-1-enyl]-2-methoxyphenyl]acetamide

N-[3-chloro-6-[(E)-3-[9-[(4-fluorophenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl]-3-oxoprop-1-enyl]-2-methoxyphenyl]acetamide (PubChem CID 58946836) has the molecular formula C25H27ClFN3O4 and a molecular weight of 487.96 g/mol. Its IUPAC name is N-[3-chloro-6-[(E)-3-[9-[(4-fluorophenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl]-3-oxoprop-1-enyl]-2-methoxyphenyl]acetamide.

Molecular Properties

• Compound Name: N-[3-chloro-6-[(E)-3-[9-[(4-fluorophenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl]-3-oxoprop-1-enyl]-2-methoxyphenyl]acetamide
• PubChem CID: 58946836
• Molecular Formula: C25H27ClFN3O4
• Molecular Weight: 487.96 g/mol
• Exact Mass: 487.17
• IUPAC Name: N-[3-chloro-6-[(E)-3-[9-[(4-fluorophenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl]-3-oxoprop-1-enyl]-2-methoxyphenyl]acetamide
• SMILES: COc1c(Cl)ccc(/C=C/C(=O)N2CC3COCC(C2)N3Cc2ccc(F)cc2)c1NC(C)=O
• InChI: InChI=1S/C25H27ClFN3O4/c1-16(31)28-24-18(5-9-22(26)25(24)33-2)6-10-23(32)29-12-20-14-34-15-21(13-29)30(20)11-17-3-7-19(27)8-4-17/h3-10,20-21H,11-15H2,1-2H3,(H,28,31)/b10-6+
• InChIKey: YQCSILINHFPQMK-UXBLZVDNSA-N
• XLogP: 3.57
• TPSA: 71.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	487.96
LogP ≤ 5	3.57
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 N-[3-chloro-6-[(E)-3-[9-[(4-fluorophenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl]-3-oxoprop-1-enyl]-2-methoxyphenyl]acetamide?

The IUPAC name of N-[3-chloro-6-[(E)-3-[9-[(4-fluorophenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl]-3-oxoprop-1-enyl]-2-methoxyphenyl]acetamide (CID 58946836) is N-[3-chloro-6-[(E)-3-[9-[(4-fluorophenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl]-3-oxoprop-1-enyl]-2-methoxyphenyl]acetamide.

What is the SMILES notation for N-[3-chloro-6-[(E)-3-[9-[(4-fluorophenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl]-3-oxoprop-1-enyl]-2-methoxyphenyl]acetamide?

The canonical SMILES for N-[3-chloro-6-[(E)-3-[9-[(4-fluorophenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl]-3-oxoprop-1-enyl]-2-methoxyphenyl]acetamide is COc1c(Cl)ccc(/C=C/C(=O)N2CC3COCC(C2)N3Cc2ccc(F)cc2)c1NC(C)=O.

What is the InChIKey of N-[3-chloro-6-[(E)-3-[9-[(4-fluorophenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl]-3-oxoprop-1-enyl]-2-methoxyphenyl]acetamide?

The InChIKey is YQCSILINHFPQMK-UXBLZVDNSA-N. The full InChI is InChI=1S/C25H27ClFN3O4/c1-16(31)28-24-18(5-9-22(26)25(24)33-2)6-10-23(32)29-12-20-14-34-15-21(13-29)30(20)11-17-3-7-19(27)8-4-17/h3-10,20-21H,11-15H2,1-2H3,(H,28,31)/b10-6+.

What are the key properties of N-[3-chloro-6-[(E)-3-[9-[(4-fluorophenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl]-3-oxoprop-1-enyl]-2-methoxyphenyl]acetamide?

N-[3-chloro-6-[(E)-3-[9-[(4-fluorophenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl]-3-oxoprop-1-enyl]-2-methoxyphenyl]acetamide has a molecular weight of 487.96 g/mol, XLogP of 3.57, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-chloro-6-[(E)-3-[9-[(4-fluorophenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl]-3-oxoprop-1-enyl]-2-methoxyphenyl]acetamide is sourced from PubChem (CID 58946836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).