N-[(E)-1-bromo-1-(2-methoxycyclohepta-1,3,6-trien-1-yl)-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]furan-2-carboxamide

C21H23BrN2O4 — CID 142904535

About N-[(E)-1-bromo-1-(2-methoxycyclohepta-1,3,6-trien-1-yl)-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]furan-2-carboxamide

N-[(E)-1-bromo-1-(2-methoxycyclohepta-1,3,6-trien-1-yl)-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]furan-2-carboxamide (PubChem CID 142904535) has the molecular formula C21H23BrN2O4 and a molecular weight of 447.33 g/mol. Its IUPAC name is N-[(E)-1-bromo-1-(2-methoxycyclohepta-1,3,6-trien-1-yl)-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[(E)-1-bromo-1-(2-methoxycyclohepta-1,3,6-trien-1-yl)-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]furan-2-carboxamide
• PubChem CID: 142904535
• Molecular Formula: C21H23BrN2O4
• Molecular Weight: 447.33 g/mol
• Exact Mass: 446.08
• IUPAC Name: N-[(E)-1-bromo-1-(2-methoxycyclohepta-1,3,6-trien-1-yl)-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]furan-2-carboxamide
• SMILES: COC1=C(/C(Br)=C(\NC(=O)c2ccco2)C(=O)N2CCCCC2)C=CCC=C1
• InChI: InChI=1S/C21H23BrN2O4/c1-27-16-10-5-2-4-9-15(16)18(22)19(21(26)24-12-6-3-7-13-24)23-20(25)17-11-8-14-28-17/h4-5,8-11,14H,2-3,6-7,12-13H2,1H3,(H,23,25)/b19-18+
• InChIKey: QXJSWLBQJIYOIL-VHEBQXMUSA-N
• XLogP: 4.05
• TPSA: 71.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	447.33
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(E)-1-bromo-1-(2-methoxycyclohepta-1,3,6-trien-1-yl)-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]furan-2-carboxamide?

The IUPAC name of N-[(E)-1-bromo-1-(2-methoxycyclohepta-1,3,6-trien-1-yl)-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]furan-2-carboxamide (CID 142904535) is N-[(E)-1-bromo-1-(2-methoxycyclohepta-1,3,6-trien-1-yl)-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]furan-2-carboxamide.

What is the SMILES notation for N-[(E)-1-bromo-1-(2-methoxycyclohepta-1,3,6-trien-1-yl)-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]furan-2-carboxamide?

The canonical SMILES for N-[(E)-1-bromo-1-(2-methoxycyclohepta-1,3,6-trien-1-yl)-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]furan-2-carboxamide is COC1=C(/C(Br)=C(\NC(=O)c2ccco2)C(=O)N2CCCCC2)C=CCC=C1.

What is the InChIKey of N-[(E)-1-bromo-1-(2-methoxycyclohepta-1,3,6-trien-1-yl)-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]furan-2-carboxamide?

The InChIKey is QXJSWLBQJIYOIL-VHEBQXMUSA-N. The full InChI is InChI=1S/C21H23BrN2O4/c1-27-16-10-5-2-4-9-15(16)18(22)19(21(26)24-12-6-3-7-13-24)23-20(25)17-11-8-14-28-17/h4-5,8-11,14H,2-3,6-7,12-13H2,1H3,(H,23,25)/b19-18+.

What are the key properties of N-[(E)-1-bromo-1-(2-methoxycyclohepta-1,3,6-trien-1-yl)-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]furan-2-carboxamide?

N-[(E)-1-bromo-1-(2-methoxycyclohepta-1,3,6-trien-1-yl)-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]furan-2-carboxamide has a molecular weight of 447.33 g/mol, XLogP of 4.05, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-1-bromo-1-(2-methoxycyclohepta-1,3,6-trien-1-yl)-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]furan-2-carboxamide is sourced from PubChem (CID 142904535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).