1-[[2-[(2E,4Z)-6-chlorohepta-2,4,6-trien-3-yl]-5-methyl-1,3-oxazol-4-yl]methyl]-N-[2-(diethylamino)ethyl]-3-fluoroazetidine-3-carboxamide

C22H32ClFN4O2 — CID 178059587

About 1-[[2-[(2E,4Z)-6-chlorohepta-2,4,6-trien-3-yl]-5-methyl-1,3-oxazol-4-yl]methyl]-N-[2-(diethylamino)ethyl]-3-fluoroazetidine-3-carboxamide

1-[[2-[(2E,4Z)-6-chlorohepta-2,4,6-trien-3-yl]-5-methyl-1,3-oxazol-4-yl]methyl]-N-[2-(diethylamino)ethyl]-3-fluoroazetidine-3-carboxamide (PubChem CID 178059587) has the molecular formula C22H32ClFN4O2 and a molecular weight of 438.98 g/mol. Its IUPAC name is 1-[[2-[(2E,4Z)-6-chlorohepta-2,4,6-trien-3-yl]-5-methyl-1,3-oxazol-4-yl]methyl]-N-[2-(diethylamino)ethyl]-3-fluoroazetidine-3-carboxamide.

Molecular Properties

• Compound Name: 1-[[2-[(2E,4Z)-6-chlorohepta-2,4,6-trien-3-yl]-5-methyl-1,3-oxazol-4-yl]methyl]-N-[2-(diethylamino)ethyl]-3-fluoroazetidine-3-carboxamide
• PubChem CID: 178059587
• Molecular Formula: C22H32ClFN4O2
• Molecular Weight: 438.98 g/mol
• Exact Mass: 438.22
• IUPAC Name: 1-[[2-[(2E,4Z)-6-chlorohepta-2,4,6-trien-3-yl]-5-methyl-1,3-oxazol-4-yl]methyl]-N-[2-(diethylamino)ethyl]-3-fluoroazetidine-3-carboxamide
• SMILES: C=C(Cl)/C=C\C(=C/C)c1nc(CN2CC(F)(C(=O)NCCN(CC)CC)C2)c(C)o1
• InChI: InChI=1S/C22H32ClFN4O2/c1-6-18(10-9-16(4)23)20-26-19(17(5)30-20)13-28-14-22(24,15-28)21(29)25-11-12-27(7-2)8-3/h6,9-10H,4,7-8,11-15H2,1-3,5H3,(H,25,29)/b10-9-,18-6-
• InChIKey: PFUWVHUJQLSZNO-MVMBIMPJSA-N
• XLogP: 3.68
• TPSA: 61.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	438.98
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[[2-[(2E,4Z)-6-chlorohepta-2,4,6-trien-3-yl]-5-methyl-1,3-oxazol-4-yl]methyl]-N-[2-(diethylamino)ethyl]-3-fluoroazetidine-3-carboxamide?

The IUPAC name of 1-[[2-[(2E,4Z)-6-chlorohepta-2,4,6-trien-3-yl]-5-methyl-1,3-oxazol-4-yl]methyl]-N-[2-(diethylamino)ethyl]-3-fluoroazetidine-3-carboxamide (CID 178059587) is 1-[[2-[(2E,4Z)-6-chlorohepta-2,4,6-trien-3-yl]-5-methyl-1,3-oxazol-4-yl]methyl]-N-[2-(diethylamino)ethyl]-3-fluoroazetidine-3-carboxamide.

What is the SMILES notation for 1-[[2-[(2E,4Z)-6-chlorohepta-2,4,6-trien-3-yl]-5-methyl-1,3-oxazol-4-yl]methyl]-N-[2-(diethylamino)ethyl]-3-fluoroazetidine-3-carboxamide?

The canonical SMILES for 1-[[2-[(2E,4Z)-6-chlorohepta-2,4,6-trien-3-yl]-5-methyl-1,3-oxazol-4-yl]methyl]-N-[2-(diethylamino)ethyl]-3-fluoroazetidine-3-carboxamide is C=C(Cl)/C=C\C(=C/C)c1nc(CN2CC(F)(C(=O)NCCN(CC)CC)C2)c(C)o1.

What is the InChIKey of 1-[[2-[(2E,4Z)-6-chlorohepta-2,4,6-trien-3-yl]-5-methyl-1,3-oxazol-4-yl]methyl]-N-[2-(diethylamino)ethyl]-3-fluoroazetidine-3-carboxamide?

The InChIKey is PFUWVHUJQLSZNO-MVMBIMPJSA-N. The full InChI is InChI=1S/C22H32ClFN4O2/c1-6-18(10-9-16(4)23)20-26-19(17(5)30-20)13-28-14-22(24,15-28)21(29)25-11-12-27(7-2)8-3/h6,9-10H,4,7-8,11-15H2,1-3,5H3,(H,25,29)/b10-9-,18-6-.

What are the key properties of 1-[[2-[(2E,4Z)-6-chlorohepta-2,4,6-trien-3-yl]-5-methyl-1,3-oxazol-4-yl]methyl]-N-[2-(diethylamino)ethyl]-3-fluoroazetidine-3-carboxamide?

1-[[2-[(2E,4Z)-6-chlorohepta-2,4,6-trien-3-yl]-5-methyl-1,3-oxazol-4-yl]methyl]-N-[2-(diethylamino)ethyl]-3-fluoroazetidine-3-carboxamide has a molecular weight of 438.98 g/mol, XLogP of 3.68, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[2-[(2E,4Z)-6-chlorohepta-2,4,6-trien-3-yl]-5-methyl-1,3-oxazol-4-yl]methyl]-N-[2-(diethylamino)ethyl]-3-fluoroazetidine-3-carboxamide is sourced from PubChem (CID 178059587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).