ethyl 1-(4-methyl-3-oxo-1,4-dihydroisochromen-7-yl)-2,4-dioxo-3-[(1R)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]-1,3-diazinane-5-carboxylate

C27H25F3N2O6 — CID 131709353

About ethyl 1-(4-methyl-3-oxo-1,4-dihydroisochromen-7-yl)-2,4-dioxo-3-[(1R)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]-1,3-diazinane-5-carboxylate

ethyl 1-(4-methyl-3-oxo-1,4-dihydroisochromen-7-yl)-2,4-dioxo-3-[(1R)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]-1,3-diazinane-5-carboxylate (PubChem CID 131709353) has the molecular formula C27H25F3N2O6 and a molecular weight of 530.50 g/mol. Its IUPAC name is ethyl 1-(4-methyl-3-oxo-1,4-dihydroisochromen-7-yl)-2,4-dioxo-3-[(1R)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]-1,3-diazinane-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-(4-methyl-3-oxo-1,4-dihydroisochromen-7-yl)-2,4-dioxo-3-[(1R)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]-1,3-diazinane-5-carboxylate
• PubChem CID: 131709353
• Molecular Formula: C27H25F3N2O6
• Molecular Weight: 530.50 g/mol
• Exact Mass: 530.17
• IUPAC Name: ethyl 1-(4-methyl-3-oxo-1,4-dihydroisochromen-7-yl)-2,4-dioxo-3-[(1R)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]-1,3-diazinane-5-carboxylate
• SMILES: CCOC(=O)C1CN(c2ccc3c(c2)COC(=O)C3C)C(=O)N([C@@H]2CCc3c2cccc3C(F)(F)F)C1=O
• InChI: InChI=1S/C27H25F3N2O6/c1-3-37-25(35)20-12-31(16-7-8-17-14(2)24(34)38-13-15(17)11-16)26(36)32(23(20)33)22-10-9-18-19(22)5-4-6-21(18)27(28,29)30/h4-8,11,14,20,22H,3,9-10,12-13H2,1-2H3/t14?,20?,22-/m1/s1
• InChIKey: BICUXVZKNNYVRG-RKAKBXOYSA-N
• XLogP: 4.50
• TPSA: 93.22 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.50
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(4-methyl-3-oxo-1,4-dihydroisochromen-7-yl)-2,4-dioxo-3-[(1R)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]-1,3-diazinane-5-carboxylate?

The IUPAC name of ethyl 1-(4-methyl-3-oxo-1,4-dihydroisochromen-7-yl)-2,4-dioxo-3-[(1R)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]-1,3-diazinane-5-carboxylate (CID 131709353) is ethyl 1-(4-methyl-3-oxo-1,4-dihydroisochromen-7-yl)-2,4-dioxo-3-[(1R)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]-1,3-diazinane-5-carboxylate.

What is the SMILES notation for ethyl 1-(4-methyl-3-oxo-1,4-dihydroisochromen-7-yl)-2,4-dioxo-3-[(1R)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]-1,3-diazinane-5-carboxylate?

The canonical SMILES for ethyl 1-(4-methyl-3-oxo-1,4-dihydroisochromen-7-yl)-2,4-dioxo-3-[(1R)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]-1,3-diazinane-5-carboxylate is CCOC(=O)C1CN(c2ccc3c(c2)COC(=O)C3C)C(=O)N([C@@H]2CCc3c2cccc3C(F)(F)F)C1=O.

What is the InChIKey of ethyl 1-(4-methyl-3-oxo-1,4-dihydroisochromen-7-yl)-2,4-dioxo-3-[(1R)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]-1,3-diazinane-5-carboxylate?

The InChIKey is BICUXVZKNNYVRG-RKAKBXOYSA-N. The full InChI is InChI=1S/C27H25F3N2O6/c1-3-37-25(35)20-12-31(16-7-8-17-14(2)24(34)38-13-15(17)11-16)26(36)32(23(20)33)22-10-9-18-19(22)5-4-6-21(18)27(28,29)30/h4-8,11,14,20,22H,3,9-10,12-13H2,1-2H3/t14?,20?,22-/m1/s1.

What are the key properties of ethyl 1-(4-methyl-3-oxo-1,4-dihydroisochromen-7-yl)-2,4-dioxo-3-[(1R)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]-1,3-diazinane-5-carboxylate?

ethyl 1-(4-methyl-3-oxo-1,4-dihydroisochromen-7-yl)-2,4-dioxo-3-[(1R)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]-1,3-diazinane-5-carboxylate has a molecular weight of 530.50 g/mol, XLogP of 4.50, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-(4-methyl-3-oxo-1,4-dihydroisochromen-7-yl)-2,4-dioxo-3-[(1R)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]-1,3-diazinane-5-carboxylate is sourced from PubChem (CID 131709353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).