1-[8-(2,6-difluoro-3-methylbenzoyl)-2,8-diazaspiro[4.5]decan-2-yl]-2-methyl-3-(2,4,5-trimethoxyphenyl)prop-2-en-1-one

C29H34F2N2O5 — CID 3795913

About 1-[8-(2,6-difluoro-3-methylbenzoyl)-2,8-diazaspiro[4.5]decan-2-yl]-2-methyl-3-(2,4,5-trimethoxyphenyl)prop-2-en-1-one

1-[8-(2,6-difluoro-3-methylbenzoyl)-2,8-diazaspiro[4.5]decan-2-yl]-2-methyl-3-(2,4,5-trimethoxyphenyl)prop-2-en-1-one (PubChem CID 3795913) has the molecular formula C29H34F2N2O5 and a molecular weight of 528.60 g/mol. Its IUPAC name is 1-[8-(2,6-difluoro-3-methylbenzoyl)-2,8-diazaspiro[4.5]decan-2-yl]-2-methyl-3-(2,4,5-trimethoxyphenyl)prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[8-(2,6-difluoro-3-methylbenzoyl)-2,8-diazaspiro[4.5]decan-2-yl]-2-methyl-3-(2,4,5-trimethoxyphenyl)prop-2-en-1-one
• PubChem CID: 3795913
• Molecular Formula: C29H34F2N2O5
• Molecular Weight: 528.60 g/mol
• Exact Mass: 528.24
• IUPAC Name: 1-[8-(2,6-difluoro-3-methylbenzoyl)-2,8-diazaspiro[4.5]decan-2-yl]-2-methyl-3-(2,4,5-trimethoxyphenyl)prop-2-en-1-one
• SMILES: COc1cc(OC)c(OC)cc1C=C(C)C(=O)N1CCC2(CCN(C(=O)c3c(F)ccc(C)c3F)CC2)C1
• InChI: InChI=1S/C29H34F2N2O5/c1-18-6-7-21(30)25(26(18)31)28(35)32-11-8-29(9-12-32)10-13-33(17-29)27(34)19(2)14-20-15-23(37-4)24(38-5)16-22(20)36-3/h6-7,14-16H,8-13,17H2,1-5H3
• InChIKey: KSQFLBPMMSEFKS-UHFFFAOYSA-N
• XLogP: 4.86
• TPSA: 68.31 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.60
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[8-(2,6-difluoro-3-methylbenzoyl)-2,8-diazaspiro[4.5]decan-2-yl]-2-methyl-3-(2,4,5-trimethoxyphenyl)prop-2-en-1-one?

The IUPAC name of 1-[8-(2,6-difluoro-3-methylbenzoyl)-2,8-diazaspiro[4.5]decan-2-yl]-2-methyl-3-(2,4,5-trimethoxyphenyl)prop-2-en-1-one (CID 3795913) is 1-[8-(2,6-difluoro-3-methylbenzoyl)-2,8-diazaspiro[4.5]decan-2-yl]-2-methyl-3-(2,4,5-trimethoxyphenyl)prop-2-en-1-one.

What is the SMILES notation for 1-[8-(2,6-difluoro-3-methylbenzoyl)-2,8-diazaspiro[4.5]decan-2-yl]-2-methyl-3-(2,4,5-trimethoxyphenyl)prop-2-en-1-one?

The canonical SMILES for 1-[8-(2,6-difluoro-3-methylbenzoyl)-2,8-diazaspiro[4.5]decan-2-yl]-2-methyl-3-(2,4,5-trimethoxyphenyl)prop-2-en-1-one is COc1cc(OC)c(OC)cc1C=C(C)C(=O)N1CCC2(CCN(C(=O)c3c(F)ccc(C)c3F)CC2)C1.

What is the InChIKey of 1-[8-(2,6-difluoro-3-methylbenzoyl)-2,8-diazaspiro[4.5]decan-2-yl]-2-methyl-3-(2,4,5-trimethoxyphenyl)prop-2-en-1-one?

The InChIKey is KSQFLBPMMSEFKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34F2N2O5/c1-18-6-7-21(30)25(26(18)31)28(35)32-11-8-29(9-12-32)10-13-33(17-29)27(34)19(2)14-20-15-23(37-4)24(38-5)16-22(20)36-3/h6-7,14-16H,8-13,17H2,1-5H3.

What are the key properties of 1-[8-(2,6-difluoro-3-methylbenzoyl)-2,8-diazaspiro[4.5]decan-2-yl]-2-methyl-3-(2,4,5-trimethoxyphenyl)prop-2-en-1-one?

1-[8-(2,6-difluoro-3-methylbenzoyl)-2,8-diazaspiro[4.5]decan-2-yl]-2-methyl-3-(2,4,5-trimethoxyphenyl)prop-2-en-1-one has a molecular weight of 528.60 g/mol, XLogP of 4.86, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[8-(2,6-difluoro-3-methylbenzoyl)-2,8-diazaspiro[4.5]decan-2-yl]-2-methyl-3-(2,4,5-trimethoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 3795913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).