4-[[3-(2,2-dimethylpropanoyloxymethyl)-2-methyl-4-oxo-7,8-dihydro-6H-cyclopenta[g]quinazolin-6-yl]-prop-2-ynylamino]-2-fluorobenzoic acid

C28H28FN3O5 — CID 19066366

About 4-[[3-(2,2-dimethylpropanoyloxymethyl)-2-methyl-4-oxo-7,8-dihydro-6H-cyclopenta[g]quinazolin-6-yl]-prop-2-ynylamino]-2-fluorobenzoic acid

4-[[3-(2,2-dimethylpropanoyloxymethyl)-2-methyl-4-oxo-7,8-dihydro-6H-cyclopenta[g]quinazolin-6-yl]-prop-2-ynylamino]-2-fluorobenzoic acid (PubChem CID 19066366) has the molecular formula C28H28FN3O5 and a molecular weight of 505.55 g/mol. Its IUPAC name is 4-[[3-(2,2-dimethylpropanoyloxymethyl)-2-methyl-4-oxo-7,8-dihydro-6H-cyclopenta[g]quinazolin-6-yl]-prop-2-ynylamino]-2-fluorobenzoic acid.

Molecular Properties

• Compound Name: 4-[[3-(2,2-dimethylpropanoyloxymethyl)-2-methyl-4-oxo-7,8-dihydro-6H-cyclopenta[g]quinazolin-6-yl]-prop-2-ynylamino]-2-fluorobenzoic acid
• PubChem CID: 19066366
• Molecular Formula: C28H28FN3O5
• Molecular Weight: 505.55 g/mol
• Exact Mass: 505.20
• IUPAC Name: 4-[[3-(2,2-dimethylpropanoyloxymethyl)-2-methyl-4-oxo-7,8-dihydro-6H-cyclopenta[g]quinazolin-6-yl]-prop-2-ynylamino]-2-fluorobenzoic acid
• SMILES: C#CCN(c1ccc(C(=O)O)c(F)c1)C1CCc2cc3nc(C)n(COC(=O)C(C)(C)C)c(=O)c3cc21
• InChI: InChI=1S/C28H28FN3O5/c1-6-11-31(18-8-9-19(26(34)35)22(29)13-18)24-10-7-17-12-23-21(14-20(17)24)25(33)32(16(2)30-23)15-37-27(36)28(3,4)5/h1,8-9,12-14,24H,7,10-11,15H2,2-5H3,(H,34,35)
• InChIKey: WLDSUVXUKGNYRM-UHFFFAOYSA-N
• XLogP: 4.22
• TPSA: 101.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.55
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(2,2-dimethylpropanoyloxymethyl)-2-methyl-4-oxo-7,8-dihydro-6H-cyclopenta[g]quinazolin-6-yl]-prop-2-ynylamino]-2-fluorobenzoic acid?

The IUPAC name of 4-[[3-(2,2-dimethylpropanoyloxymethyl)-2-methyl-4-oxo-7,8-dihydro-6H-cyclopenta[g]quinazolin-6-yl]-prop-2-ynylamino]-2-fluorobenzoic acid (CID 19066366) is 4-[[3-(2,2-dimethylpropanoyloxymethyl)-2-methyl-4-oxo-7,8-dihydro-6H-cyclopenta[g]quinazolin-6-yl]-prop-2-ynylamino]-2-fluorobenzoic acid.

What is the SMILES notation for 4-[[3-(2,2-dimethylpropanoyloxymethyl)-2-methyl-4-oxo-7,8-dihydro-6H-cyclopenta[g]quinazolin-6-yl]-prop-2-ynylamino]-2-fluorobenzoic acid?

The canonical SMILES for 4-[[3-(2,2-dimethylpropanoyloxymethyl)-2-methyl-4-oxo-7,8-dihydro-6H-cyclopenta[g]quinazolin-6-yl]-prop-2-ynylamino]-2-fluorobenzoic acid is C#CCN(c1ccc(C(=O)O)c(F)c1)C1CCc2cc3nc(C)n(COC(=O)C(C)(C)C)c(=O)c3cc21.

What is the InChIKey of 4-[[3-(2,2-dimethylpropanoyloxymethyl)-2-methyl-4-oxo-7,8-dihydro-6H-cyclopenta[g]quinazolin-6-yl]-prop-2-ynylamino]-2-fluorobenzoic acid?

The InChIKey is WLDSUVXUKGNYRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28FN3O5/c1-6-11-31(18-8-9-19(26(34)35)22(29)13-18)24-10-7-17-12-23-21(14-20(17)24)25(33)32(16(2)30-23)15-37-27(36)28(3,4)5/h1,8-9,12-14,24H,7,10-11,15H2,2-5H3,(H,34,35).

What are the key properties of 4-[[3-(2,2-dimethylpropanoyloxymethyl)-2-methyl-4-oxo-7,8-dihydro-6H-cyclopenta[g]quinazolin-6-yl]-prop-2-ynylamino]-2-fluorobenzoic acid?

4-[[3-(2,2-dimethylpropanoyloxymethyl)-2-methyl-4-oxo-7,8-dihydro-6H-cyclopenta[g]quinazolin-6-yl]-prop-2-ynylamino]-2-fluorobenzoic acid has a molecular weight of 505.55 g/mol, XLogP of 4.22, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[3-(2,2-dimethylpropanoyloxymethyl)-2-methyl-4-oxo-7,8-dihydro-6H-cyclopenta[g]quinazolin-6-yl]-prop-2-ynylamino]-2-fluorobenzoic acid is sourced from PubChem (CID 19066366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).