2-[8-(4-bromobenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(furan-2-ylmethyl)acetamide

C27H27BrN4O4 — CID 3947972

About 2-[8-(4-bromobenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(furan-2-ylmethyl)acetamide

2-[8-(4-bromobenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(furan-2-ylmethyl)acetamide (PubChem CID 3947972) has the molecular formula C27H27BrN4O4 and a molecular weight of 551.44 g/mol. Its IUPAC name is 2-[8-(4-bromobenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(furan-2-ylmethyl)acetamide.

Molecular Properties

• Compound Name: 2-[8-(4-bromobenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(furan-2-ylmethyl)acetamide
• PubChem CID: 3947972
• Molecular Formula: C27H27BrN4O4
• Molecular Weight: 551.44 g/mol
• Exact Mass: 550.12
• IUPAC Name: 2-[8-(4-bromobenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(furan-2-ylmethyl)acetamide
• SMILES: O=C(CN1CN(c2ccccc2)C2(CCN(C(=O)c3ccc(Br)cc3)CC2)C1=O)NCc1ccco1
• InChI: InChI=1S/C27H27BrN4O4/c28-21-10-8-20(9-11-21)25(34)30-14-12-27(13-15-30)26(35)31(19-32(27)22-5-2-1-3-6-22)18-24(33)29-17-23-7-4-16-36-23/h1-11,16H,12-15,17-19H2,(H,29,33)
• InChIKey: UYXWNPWMJMNHAZ-UHFFFAOYSA-N
• XLogP: 3.64
• TPSA: 86.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.44
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[8-(4-bromobenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(furan-2-ylmethyl)acetamide?

The IUPAC name of 2-[8-(4-bromobenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(furan-2-ylmethyl)acetamide (CID 3947972) is 2-[8-(4-bromobenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(furan-2-ylmethyl)acetamide.

What is the SMILES notation for 2-[8-(4-bromobenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(furan-2-ylmethyl)acetamide?

The canonical SMILES for 2-[8-(4-bromobenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(furan-2-ylmethyl)acetamide is O=C(CN1CN(c2ccccc2)C2(CCN(C(=O)c3ccc(Br)cc3)CC2)C1=O)NCc1ccco1.

What is the InChIKey of 2-[8-(4-bromobenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(furan-2-ylmethyl)acetamide?

The InChIKey is UYXWNPWMJMNHAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27BrN4O4/c28-21-10-8-20(9-11-21)25(34)30-14-12-27(13-15-30)26(35)31(19-32(27)22-5-2-1-3-6-22)18-24(33)29-17-23-7-4-16-36-23/h1-11,16H,12-15,17-19H2,(H,29,33).

What are the key properties of 2-[8-(4-bromobenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(furan-2-ylmethyl)acetamide?

2-[8-(4-bromobenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(furan-2-ylmethyl)acetamide has a molecular weight of 551.44 g/mol, XLogP of 3.64, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[8-(4-bromobenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(furan-2-ylmethyl)acetamide is sourced from PubChem (CID 3947972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).