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

C25H26FN3O5 — CID 19066365

IUPAC4-[[3-(2,2-dimethylpropanoyloxymethyl)-2-methyl-4-oxo-7,8-dihydro-6H-cyclopenta[g]quinazolin-6-yl]amino]-2-fluorobenzoic acid
SMILESCc1nc2cc3c(cc2c(=O)n1COC(=O)C(C)(C)C)C(Nc1ccc(C(=O)O)c(F)c1)CC3
InChIInChI=1S/C25H26FN3O5/c1-13-27-21-9-14-5-8-20(28-15-6-7-16(23(31)32)19(26)10-15)17(14)11-18(21)22(30)29(13)12-34-24(33)25(2,3)4/h6-7,9-11,20,28H,5,8,12H2,1-4H3,(H,31,32)
InChIKeyLVZIJWKWTQCNES-UHFFFAOYSA-N
MW467.50 g/mol
LogP4.19
Rot. Bonds5

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

4-[[3-(2,2-dimethylpropanoyloxymethyl)-2-methyl-4-oxo-7,8-dihydro-6H-cyclopenta[g]quinazolin-6-yl]amino]-2-fluorobenzoic acid (PubChem CID 19066365) has the molecular formula C25H26FN3O5 and a molecular weight of 467.50 g/mol. Its IUPAC name is 4-[[3-(2,2-dimethylpropanoyloxymethyl)-2-methyl-4-oxo-7,8-dihydro-6H-cyclopenta[g]quinazolin-6-yl]amino]-2-fluorobenzoic acid.

Molecular Properties

Compound Name4-[[3-(2,2-dimethylpropanoyloxymethyl)-2-methyl-4-oxo-7,8-dihydro-6H-cyclopenta[g]quinazolin-6-yl]amino]-2-fluorobenzoic acid
PubChem CID19066365
Molecular FormulaC25H26FN3O5
Molecular Weight467.50 g/mol
Exact Mass467.19
IUPAC Name4-[[3-(2,2-dimethylpropanoyloxymethyl)-2-methyl-4-oxo-7,8-dihydro-6H-cyclopenta[g]quinazolin-6-yl]amino]-2-fluorobenzoic acid
SMILESCc1nc2cc3c(cc2c(=O)n1COC(=O)C(C)(C)C)C(Nc1ccc(C(=O)O)c(F)c1)CC3
InChIInChI=1S/C25H26FN3O5/c1-13-27-21-9-14-5-8-20(28-15-6-7-16(23(31)32)19(26)10-15)17(14)11-18(21)22(30)29(13)12-34-24(33)25(2,3)4/h6-7,9-11,20,28H,5,8,12H2,1-4H3,(H,31,32)
InChIKeyLVZIJWKWTQCNES-UHFFFAOYSA-N
XLogP4.19
TPSA110.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.50
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[[3-(2,2-dimethylpropanoyloxymethyl)-2-methyl-4-oxo-7,8-dihydro-6H-cyclopenta[g]quinazolin-6-yl]amino]-2-fluorobenzoic acid with MolForge

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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]amino]-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]amino]-2-fluorobenzoic acid (CID 19066365) is 4-[[3-(2,2-dimethylpropanoyloxymethyl)-2-methyl-4-oxo-7,8-dihydro-6H-cyclopenta[g]quinazolin-6-yl]amino]-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]amino]-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]amino]-2-fluorobenzoic acid is Cc1nc2cc3c(cc2c(=O)n1COC(=O)C(C)(C)C)C(Nc1ccc(C(=O)O)c(F)c1)CC3.
What is the InChIKey of 4-[[3-(2,2-dimethylpropanoyloxymethyl)-2-methyl-4-oxo-7,8-dihydro-6H-cyclopenta[g]quinazolin-6-yl]amino]-2-fluorobenzoic acid?
The InChIKey is LVZIJWKWTQCNES-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN3O5/c1-13-27-21-9-14-5-8-20(28-15-6-7-16(23(31)32)19(26)10-15)17(14)11-18(21)22(30)29(13)12-34-24(33)25(2,3)4/h6-7,9-11,20,28H,5,8,12H2,1-4H3,(H,31,32).
What are the key properties of 4-[[3-(2,2-dimethylpropanoyloxymethyl)-2-methyl-4-oxo-7,8-dihydro-6H-cyclopenta[g]quinazolin-6-yl]amino]-2-fluorobenzoic acid?
4-[[3-(2,2-dimethylpropanoyloxymethyl)-2-methyl-4-oxo-7,8-dihydro-6H-cyclopenta[g]quinazolin-6-yl]amino]-2-fluorobenzoic acid has a molecular weight of 467.50 g/mol, XLogP of 4.19, 5 rotatable bonds, 2 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]amino]-2-fluorobenzoic acid is sourced from PubChem (CID 19066365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).