8-(3-bromobenzoyl)-3-[(4-tert-butylphenyl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

C25H29BrN2O3 — CID 66902134

About 8-(3-bromobenzoyl)-3-[(4-tert-butylphenyl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

8-(3-bromobenzoyl)-3-[(4-tert-butylphenyl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one (PubChem CID 66902134) has the molecular formula C25H29BrN2O3 and a molecular weight of 485.42 g/mol. Its IUPAC name is 8-(3-bromobenzoyl)-3-[(4-tert-butylphenyl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one.

Molecular Properties

• Compound Name: 8-(3-bromobenzoyl)-3-[(4-tert-butylphenyl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• PubChem CID: 66902134
• Molecular Formula: C25H29BrN2O3
• Molecular Weight: 485.42 g/mol
• Exact Mass: 484.14
• IUPAC Name: 8-(3-bromobenzoyl)-3-[(4-tert-butylphenyl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• SMILES: CC(C)(C)c1ccc(CN2CC3(CCN(C(=O)c4cccc(Br)c4)CC3)OC2=O)cc1
• InChI: InChI=1S/C25H29BrN2O3/c1-24(2,3)20-9-7-18(8-10-20)16-28-17-25(31-23(28)30)11-13-27(14-12-25)22(29)19-5-4-6-21(26)15-19/h4-10,15H,11-14,16-17H2,1-3H3
• InChIKey: VSVPFAUHPMTLCG-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 49.85 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.42
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 8-(3-bromobenzoyl)-3-[(4-tert-butylphenyl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one?

The IUPAC name of 8-(3-bromobenzoyl)-3-[(4-tert-butylphenyl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one (CID 66902134) is 8-(3-bromobenzoyl)-3-[(4-tert-butylphenyl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one.

What is the SMILES notation for 8-(3-bromobenzoyl)-3-[(4-tert-butylphenyl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one?

The canonical SMILES for 8-(3-bromobenzoyl)-3-[(4-tert-butylphenyl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one is CC(C)(C)c1ccc(CN2CC3(CCN(C(=O)c4cccc(Br)c4)CC3)OC2=O)cc1.

What is the InChIKey of 8-(3-bromobenzoyl)-3-[(4-tert-butylphenyl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one?

The InChIKey is VSVPFAUHPMTLCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29BrN2O3/c1-24(2,3)20-9-7-18(8-10-20)16-28-17-25(31-23(28)30)11-13-27(14-12-25)22(29)19-5-4-6-21(26)15-19/h4-10,15H,11-14,16-17H2,1-3H3.

What are the key properties of 8-(3-bromobenzoyl)-3-[(4-tert-butylphenyl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one?

8-(3-bromobenzoyl)-3-[(4-tert-butylphenyl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one has a molecular weight of 485.42 g/mol, XLogP of 5.37, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(3-bromobenzoyl)-3-[(4-tert-butylphenyl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one is sourced from PubChem (CID 66902134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).