(2,3,4,5,6-pentafluorophenyl) 4-[[3-(2,2-dimethylpropanoyloxymethyl)-2-methyl-4-oxo-7,8-dihydro-6H-cyclopenta[g]quinazolin-6-yl]amino]benzoate

C31H26F5N3O5 — CID 19066361

About (2,3,4,5,6-pentafluorophenyl) 4-[[3-(2,2-dimethylpropanoyloxymethyl)-2-methyl-4-oxo-7,8-dihydro-6H-cyclopenta[g]quinazolin-6-yl]amino]benzoate

(2,3,4,5,6-pentafluorophenyl) 4-[[3-(2,2-dimethylpropanoyloxymethyl)-2-methyl-4-oxo-7,8-dihydro-6H-cyclopenta[g]quinazolin-6-yl]amino]benzoate (PubChem CID 19066361) has the molecular formula C31H26F5N3O5 and a molecular weight of 615.56 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl) 4-[[3-(2,2-dimethylpropanoyloxymethyl)-2-methyl-4-oxo-7,8-dihydro-6H-cyclopenta[g]quinazolin-6-yl]amino]benzoate.

Molecular Properties

• Compound Name: (2,3,4,5,6-pentafluorophenyl) 4-[[3-(2,2-dimethylpropanoyloxymethyl)-2-methyl-4-oxo-7,8-dihydro-6H-cyclopenta[g]quinazolin-6-yl]amino]benzoate
• PubChem CID: 19066361
• Molecular Formula: C31H26F5N3O5
• Molecular Weight: 615.56 g/mol
• Exact Mass: 615.18
• IUPAC Name: (2,3,4,5,6-pentafluorophenyl) 4-[[3-(2,2-dimethylpropanoyloxymethyl)-2-methyl-4-oxo-7,8-dihydro-6H-cyclopenta[g]quinazolin-6-yl]amino]benzoate
• SMILES: Cc1nc2cc3c(cc2c(=O)n1COC(=O)C(C)(C)C)C(Nc1ccc(C(=O)Oc2c(F)c(F)c(F)c(F)c2F)cc1)CC3
• InChI: InChI=1S/C31H26F5N3O5/c1-14-37-21-11-16-7-10-20(18(16)12-19(21)28(40)39(14)13-43-30(42)31(2,3)4)38-17-8-5-15(6-9-17)29(41)44-27-25(35)23(33)22(32)24(34)26(27)36/h5-6,8-9,11-12,20,38H,7,10,13H2,1-4H3
• InChIKey: VFWLHKMVEAPCRE-UHFFFAOYSA-N
• XLogP: 6.27
• TPSA: 99.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.56
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentafluorophenyl) 4-[[3-(2,2-dimethylpropanoyloxymethyl)-2-methyl-4-oxo-7,8-dihydro-6H-cyclopenta[g]quinazolin-6-yl]amino]benzoate?

The IUPAC name of (2,3,4,5,6-pentafluorophenyl) 4-[[3-(2,2-dimethylpropanoyloxymethyl)-2-methyl-4-oxo-7,8-dihydro-6H-cyclopenta[g]quinazolin-6-yl]amino]benzoate (CID 19066361) is (2,3,4,5,6-pentafluorophenyl) 4-[[3-(2,2-dimethylpropanoyloxymethyl)-2-methyl-4-oxo-7,8-dihydro-6H-cyclopenta[g]quinazolin-6-yl]amino]benzoate.

What is the SMILES notation for (2,3,4,5,6-pentafluorophenyl) 4-[[3-(2,2-dimethylpropanoyloxymethyl)-2-methyl-4-oxo-7,8-dihydro-6H-cyclopenta[g]quinazolin-6-yl]amino]benzoate?

The canonical SMILES for (2,3,4,5,6-pentafluorophenyl) 4-[[3-(2,2-dimethylpropanoyloxymethyl)-2-methyl-4-oxo-7,8-dihydro-6H-cyclopenta[g]quinazolin-6-yl]amino]benzoate is Cc1nc2cc3c(cc2c(=O)n1COC(=O)C(C)(C)C)C(Nc1ccc(C(=O)Oc2c(F)c(F)c(F)c(F)c2F)cc1)CC3.

What is the InChIKey of (2,3,4,5,6-pentafluorophenyl) 4-[[3-(2,2-dimethylpropanoyloxymethyl)-2-methyl-4-oxo-7,8-dihydro-6H-cyclopenta[g]quinazolin-6-yl]amino]benzoate?

The InChIKey is VFWLHKMVEAPCRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26F5N3O5/c1-14-37-21-11-16-7-10-20(18(16)12-19(21)28(40)39(14)13-43-30(42)31(2,3)4)38-17-8-5-15(6-9-17)29(41)44-27-25(35)23(33)22(32)24(34)26(27)36/h5-6,8-9,11-12,20,38H,7,10,13H2,1-4H3.

What are the key properties of (2,3,4,5,6-pentafluorophenyl) 4-[[3-(2,2-dimethylpropanoyloxymethyl)-2-methyl-4-oxo-7,8-dihydro-6H-cyclopenta[g]quinazolin-6-yl]amino]benzoate?

(2,3,4,5,6-pentafluorophenyl) 4-[[3-(2,2-dimethylpropanoyloxymethyl)-2-methyl-4-oxo-7,8-dihydro-6H-cyclopenta[g]quinazolin-6-yl]amino]benzoate has a molecular weight of 615.56 g/mol, XLogP of 6.27, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2,3,4,5,6-pentafluorophenyl) 4-[[3-(2,2-dimethylpropanoyloxymethyl)-2-methyl-4-oxo-7,8-dihydro-6H-cyclopenta[g]quinazolin-6-yl]amino]benzoate is sourced from PubChem (CID 19066361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).