1-[5-chloro-2-[(E)-3-[3-[(4-fluorophenyl)methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-oxoprop-1-enyl]phenyl]-3-cyclopropylurea

C26H28ClFN4O2 — CID 58946919

About 1-[5-chloro-2-[(E)-3-[3-[(4-fluorophenyl)methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-oxoprop-1-enyl]phenyl]-3-cyclopropylurea

1-[5-chloro-2-[(E)-3-[3-[(4-fluorophenyl)methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-oxoprop-1-enyl]phenyl]-3-cyclopropylurea (PubChem CID 58946919) has the molecular formula C26H28ClFN4O2 and a molecular weight of 482.99 g/mol. Its IUPAC name is 1-[5-chloro-2-[(E)-3-[3-[(4-fluorophenyl)methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-oxoprop-1-enyl]phenyl]-3-cyclopropylurea.

Molecular Properties

• Compound Name: 1-[5-chloro-2-[(E)-3-[3-[(4-fluorophenyl)methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-oxoprop-1-enyl]phenyl]-3-cyclopropylurea
• PubChem CID: 58946919
• Molecular Formula: C26H28ClFN4O2
• Molecular Weight: 482.99 g/mol
• Exact Mass: 482.19
• IUPAC Name: 1-[5-chloro-2-[(E)-3-[3-[(4-fluorophenyl)methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-oxoprop-1-enyl]phenyl]-3-cyclopropylurea
• SMILES: O=C(Nc1cc(Cl)ccc1/C=C/C(=O)N1C2CCC1CN(Cc1ccc(F)cc1)C2)NC1CC1
• InChI: InChI=1S/C26H28ClFN4O2/c27-19-5-3-18(24(13-19)30-26(34)29-21-8-9-21)4-12-25(33)32-22-10-11-23(32)16-31(15-22)14-17-1-6-20(28)7-2-17/h1-7,12-13,21-23H,8-11,14-16H2,(H2,29,30,34)/b12-4+
• InChIKey: UWKYVRJCWCFUOI-UUILKARUSA-N
• XLogP: 4.65
• TPSA: 64.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	482.99
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[5-chloro-2-[(E)-3-[3-[(4-fluorophenyl)methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-oxoprop-1-enyl]phenyl]-3-cyclopropylurea?

The IUPAC name of 1-[5-chloro-2-[(E)-3-[3-[(4-fluorophenyl)methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-oxoprop-1-enyl]phenyl]-3-cyclopropylurea (CID 58946919) is 1-[5-chloro-2-[(E)-3-[3-[(4-fluorophenyl)methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-oxoprop-1-enyl]phenyl]-3-cyclopropylurea.

What is the SMILES notation for 1-[5-chloro-2-[(E)-3-[3-[(4-fluorophenyl)methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-oxoprop-1-enyl]phenyl]-3-cyclopropylurea?

The canonical SMILES for 1-[5-chloro-2-[(E)-3-[3-[(4-fluorophenyl)methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-oxoprop-1-enyl]phenyl]-3-cyclopropylurea is O=C(Nc1cc(Cl)ccc1/C=C/C(=O)N1C2CCC1CN(Cc1ccc(F)cc1)C2)NC1CC1.

What is the InChIKey of 1-[5-chloro-2-[(E)-3-[3-[(4-fluorophenyl)methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-oxoprop-1-enyl]phenyl]-3-cyclopropylurea?

The InChIKey is UWKYVRJCWCFUOI-UUILKARUSA-N. The full InChI is InChI=1S/C26H28ClFN4O2/c27-19-5-3-18(24(13-19)30-26(34)29-21-8-9-21)4-12-25(33)32-22-10-11-23(32)16-31(15-22)14-17-1-6-20(28)7-2-17/h1-7,12-13,21-23H,8-11,14-16H2,(H2,29,30,34)/b12-4+.

What are the key properties of 1-[5-chloro-2-[(E)-3-[3-[(4-fluorophenyl)methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-oxoprop-1-enyl]phenyl]-3-cyclopropylurea?

1-[5-chloro-2-[(E)-3-[3-[(4-fluorophenyl)methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-oxoprop-1-enyl]phenyl]-3-cyclopropylurea has a molecular weight of 482.99 g/mol, XLogP of 4.65, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-chloro-2-[(E)-3-[3-[(4-fluorophenyl)methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-oxoprop-1-enyl]phenyl]-3-cyclopropylurea is sourced from PubChem (CID 58946919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).