tert-butyl 4-[(2,7-dimethyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-2-fluorobenzoate

C25H26FN3O3 — CID 135493603

IUPACtert-butyl 4-[(2,7-dimethyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-2-fluorobenzoate
SMILESC#CCN(Cc1cc2c(=O)[nH]c(C)nc2cc1C)c1ccc(C(=O)OC(C)(C)C)c(F)c1
InChIInChI=1S/C25H26FN3O3/c1-7-10-29(18-8-9-19(21(26)13-18)24(31)32-25(4,5)6)14-17-12-20-22(11-15(17)2)27-16(3)28-23(20)30/h1,8-9,11-13H,10,14H2,2-6H3,(H,27,28,30)
InChIKeyWUMVZATYLCIUDB-UHFFFAOYSA-N
MW435.50 g/mol
LogP4.27
Rot. Bonds5

About tert-butyl 4-[(2,7-dimethyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-2-fluorobenzoate

tert-butyl 4-[(2,7-dimethyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-2-fluorobenzoate (PubChem CID 135493603) has the molecular formula C25H26FN3O3 and a molecular weight of 435.50 g/mol. Its IUPAC name is tert-butyl 4-[(2,7-dimethyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-2-fluorobenzoate.

Molecular Properties

Compound Nametert-butyl 4-[(2,7-dimethyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-2-fluorobenzoate
PubChem CID135493603
Molecular FormulaC25H26FN3O3
Molecular Weight435.50 g/mol
Exact Mass435.20
IUPAC Nametert-butyl 4-[(2,7-dimethyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-2-fluorobenzoate
SMILESC#CCN(Cc1cc2c(=O)[nH]c(C)nc2cc1C)c1ccc(C(=O)OC(C)(C)C)c(F)c1
InChIInChI=1S/C25H26FN3O3/c1-7-10-29(18-8-9-19(21(26)13-18)24(31)32-25(4,5)6)14-17-12-20-22(11-15(17)2)27-16(3)28-23(20)30/h1,8-9,11-13H,10,14H2,2-6H3,(H,27,28,30)
InChIKeyWUMVZATYLCIUDB-UHFFFAOYSA-N
XLogP4.27
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.50
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 tert-butyl 4-[(2,7-dimethyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-2-fluorobenzoate?
The IUPAC name of tert-butyl 4-[(2,7-dimethyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-2-fluorobenzoate (CID 135493603) is tert-butyl 4-[(2,7-dimethyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-2-fluorobenzoate.
What is the SMILES notation for tert-butyl 4-[(2,7-dimethyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-2-fluorobenzoate?
The canonical SMILES for tert-butyl 4-[(2,7-dimethyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-2-fluorobenzoate is C#CCN(Cc1cc2c(=O)[nH]c(C)nc2cc1C)c1ccc(C(=O)OC(C)(C)C)c(F)c1.
What is the InChIKey of tert-butyl 4-[(2,7-dimethyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-2-fluorobenzoate?
The InChIKey is WUMVZATYLCIUDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN3O3/c1-7-10-29(18-8-9-19(21(26)13-18)24(31)32-25(4,5)6)14-17-12-20-22(11-15(17)2)27-16(3)28-23(20)30/h1,8-9,11-13H,10,14H2,2-6H3,(H,27,28,30).
What are the key properties of tert-butyl 4-[(2,7-dimethyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-2-fluorobenzoate?
tert-butyl 4-[(2,7-dimethyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-2-fluorobenzoate has a molecular weight of 435.50 g/mol, XLogP of 4.27, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(2,7-dimethyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-2-fluorobenzoate is sourced from PubChem (CID 135493603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).