4-[[3-(2,2-dimethylpropanoyloxymethyl)-2,7-dimethyl-4-oxoquinazolin-6-yl]methyl-prop-2-ynylamino]-2-fluorobenzoic acid

C27H28FN3O5 — CID 10005900

IUPAC4-[[3-(2,2-dimethylpropanoyloxymethyl)-2,7-dimethyl-4-oxoquinazolin-6-yl]methyl-prop-2-ynylamino]-2-fluorobenzoic acid
SMILESC#CCN(Cc1cc2c(=O)n(COC(=O)C(C)(C)C)c(C)nc2cc1C)c1ccc(C(=O)O)c(F)c1
InChIInChI=1S/C27H28FN3O5/c1-7-10-30(19-8-9-20(25(33)34)22(28)13-19)14-18-12-21-23(11-16(18)2)29-17(3)31(24(21)32)15-36-26(35)27(4,5)6/h1,8-9,11-13H,10,14-15H2,2-6H3,(H,33,34)
InChIKeyQEQSGABFNGPRTF-UHFFFAOYSA-N
MW493.54 g/mol
LogP4.04
Rot. Bonds7

About 4-[[3-(2,2-dimethylpropanoyloxymethyl)-2,7-dimethyl-4-oxoquinazolin-6-yl]methyl-prop-2-ynylamino]-2-fluorobenzoic acid

4-[[3-(2,2-dimethylpropanoyloxymethyl)-2,7-dimethyl-4-oxoquinazolin-6-yl]methyl-prop-2-ynylamino]-2-fluorobenzoic acid (PubChem CID 10005900) has the molecular formula C27H28FN3O5 and a molecular weight of 493.54 g/mol. Its IUPAC name is 4-[[3-(2,2-dimethylpropanoyloxymethyl)-2,7-dimethyl-4-oxoquinazolin-6-yl]methyl-prop-2-ynylamino]-2-fluorobenzoic acid.

Molecular Properties

Compound Name4-[[3-(2,2-dimethylpropanoyloxymethyl)-2,7-dimethyl-4-oxoquinazolin-6-yl]methyl-prop-2-ynylamino]-2-fluorobenzoic acid
PubChem CID10005900
Molecular FormulaC27H28FN3O5
Molecular Weight493.54 g/mol
Exact Mass493.20
IUPAC Name4-[[3-(2,2-dimethylpropanoyloxymethyl)-2,7-dimethyl-4-oxoquinazolin-6-yl]methyl-prop-2-ynylamino]-2-fluorobenzoic acid
SMILESC#CCN(Cc1cc2c(=O)n(COC(=O)C(C)(C)C)c(C)nc2cc1C)c1ccc(C(=O)O)c(F)c1
InChIInChI=1S/C27H28FN3O5/c1-7-10-30(19-8-9-20(25(33)34)22(28)13-19)14-18-12-21-23(11-16(18)2)29-17(3)31(24(21)32)15-36-26(35)27(4,5)6/h1,8-9,11-13H,10,14-15H2,2-6H3,(H,33,34)
InChIKeyQEQSGABFNGPRTF-UHFFFAOYSA-N
XLogP4.04
TPSA101.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.54
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-(2,2-dimethylpropanoyloxymethyl)-2,7-dimethyl-4-oxoquinazolin-6-yl]methyl-prop-2-ynylamino]-2-fluorobenzoic acid?
The IUPAC name of 4-[[3-(2,2-dimethylpropanoyloxymethyl)-2,7-dimethyl-4-oxoquinazolin-6-yl]methyl-prop-2-ynylamino]-2-fluorobenzoic acid (CID 10005900) is 4-[[3-(2,2-dimethylpropanoyloxymethyl)-2,7-dimethyl-4-oxoquinazolin-6-yl]methyl-prop-2-ynylamino]-2-fluorobenzoic acid.
What is the SMILES notation for 4-[[3-(2,2-dimethylpropanoyloxymethyl)-2,7-dimethyl-4-oxoquinazolin-6-yl]methyl-prop-2-ynylamino]-2-fluorobenzoic acid?
The canonical SMILES for 4-[[3-(2,2-dimethylpropanoyloxymethyl)-2,7-dimethyl-4-oxoquinazolin-6-yl]methyl-prop-2-ynylamino]-2-fluorobenzoic acid is C#CCN(Cc1cc2c(=O)n(COC(=O)C(C)(C)C)c(C)nc2cc1C)c1ccc(C(=O)O)c(F)c1.
What is the InChIKey of 4-[[3-(2,2-dimethylpropanoyloxymethyl)-2,7-dimethyl-4-oxoquinazolin-6-yl]methyl-prop-2-ynylamino]-2-fluorobenzoic acid?
The InChIKey is QEQSGABFNGPRTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN3O5/c1-7-10-30(19-8-9-20(25(33)34)22(28)13-19)14-18-12-21-23(11-16(18)2)29-17(3)31(24(21)32)15-36-26(35)27(4,5)6/h1,8-9,11-13H,10,14-15H2,2-6H3,(H,33,34).
What are the key properties of 4-[[3-(2,2-dimethylpropanoyloxymethyl)-2,7-dimethyl-4-oxoquinazolin-6-yl]methyl-prop-2-ynylamino]-2-fluorobenzoic acid?
4-[[3-(2,2-dimethylpropanoyloxymethyl)-2,7-dimethyl-4-oxoquinazolin-6-yl]methyl-prop-2-ynylamino]-2-fluorobenzoic acid has a molecular weight of 493.54 g/mol, XLogP of 4.04, 7 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)-2,7-dimethyl-4-oxoquinazolin-6-yl]methyl-prop-2-ynylamino]-2-fluorobenzoic acid is sourced from PubChem (CID 10005900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).