8-[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-3-[(3,5-dimethylphenyl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

C27H28ClN3O4 — CID 66901837

About 8-[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-3-[(3,5-dimethylphenyl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

8-[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-3-[(3,5-dimethylphenyl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one (PubChem CID 66901837) has the molecular formula C27H28ClN3O4 and a molecular weight of 493.99 g/mol. Its IUPAC name is 8-[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-3-[(3,5-dimethylphenyl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one.

Molecular Properties

• Compound Name: 8-[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-3-[(3,5-dimethylphenyl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• PubChem CID: 66901837
• Molecular Formula: C27H28ClN3O4
• Molecular Weight: 493.99 g/mol
• Exact Mass: 493.18
• IUPAC Name: 8-[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-3-[(3,5-dimethylphenyl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• SMILES: Cc1cc(C)cc(CN2CC3(CCN(C(=O)c4c(-c5ccccc5Cl)noc4C)CC3)OC2=O)c1
• InChI: InChI=1S/C27H28ClN3O4/c1-17-12-18(2)14-20(13-17)15-31-16-27(34-26(31)33)8-10-30(11-9-27)25(32)23-19(3)35-29-24(23)21-6-4-5-7-22(21)28/h4-7,12-14H,8-11,15-16H2,1-3H3
• InChIKey: QZZXMJCKCYXLAZ-UHFFFAOYSA-N
• XLogP: 5.55
• TPSA: 75.88 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.99
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 8-[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-3-[(3,5-dimethylphenyl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one?

The IUPAC name of 8-[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-3-[(3,5-dimethylphenyl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one (CID 66901837) is 8-[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-3-[(3,5-dimethylphenyl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one.

What is the SMILES notation for 8-[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-3-[(3,5-dimethylphenyl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one?

The canonical SMILES for 8-[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-3-[(3,5-dimethylphenyl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one is Cc1cc(C)cc(CN2CC3(CCN(C(=O)c4c(-c5ccccc5Cl)noc4C)CC3)OC2=O)c1.

What is the InChIKey of 8-[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-3-[(3,5-dimethylphenyl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one?

The InChIKey is QZZXMJCKCYXLAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClN3O4/c1-17-12-18(2)14-20(13-17)15-31-16-27(34-26(31)33)8-10-30(11-9-27)25(32)23-19(3)35-29-24(23)21-6-4-5-7-22(21)28/h4-7,12-14H,8-11,15-16H2,1-3H3.

What are the key properties of 8-[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-3-[(3,5-dimethylphenyl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one?

8-[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-3-[(3,5-dimethylphenyl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one has a molecular weight of 493.99 g/mol, XLogP of 5.55, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-3-[(3,5-dimethylphenyl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one is sourced from PubChem (CID 66901837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).