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

C23H26FN3O3 — CID 135515172

IUPACtert-butyl 4-[(2,7-dimethyl-4-oxo-3H-quinazolin-6-yl)methyl-methylamino]-2-fluorobenzoate
SMILESCc1nc2cc(C)c(CN(C)c3ccc(C(=O)OC(C)(C)C)c(F)c3)cc2c(=O)[nH]1
InChIInChI=1S/C23H26FN3O3/c1-13-9-20-18(21(28)26-14(2)25-20)10-15(13)12-27(6)16-7-8-17(19(24)11-16)22(29)30-23(3,4)5/h7-11H,12H2,1-6H3,(H,25,26,28)
InChIKeyVEOLSDGDGPAQJO-UHFFFAOYSA-N
MW411.48 g/mol
LogP4.27
Rot. Bonds4

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

tert-butyl 4-[(2,7-dimethyl-4-oxo-3H-quinazolin-6-yl)methyl-methylamino]-2-fluorobenzoate (PubChem CID 135515172) has the molecular formula C23H26FN3O3 and a molecular weight of 411.48 g/mol. Its IUPAC name is tert-butyl 4-[(2,7-dimethyl-4-oxo-3H-quinazolin-6-yl)methyl-methylamino]-2-fluorobenzoate.

Molecular Properties

Compound Nametert-butyl 4-[(2,7-dimethyl-4-oxo-3H-quinazolin-6-yl)methyl-methylamino]-2-fluorobenzoate
PubChem CID135515172
Molecular FormulaC23H26FN3O3
Molecular Weight411.48 g/mol
Exact Mass411.20
IUPAC Nametert-butyl 4-[(2,7-dimethyl-4-oxo-3H-quinazolin-6-yl)methyl-methylamino]-2-fluorobenzoate
SMILESCc1nc2cc(C)c(CN(C)c3ccc(C(=O)OC(C)(C)C)c(F)c3)cc2c(=O)[nH]1
InChIInChI=1S/C23H26FN3O3/c1-13-9-20-18(21(28)26-14(2)25-20)10-15(13)12-27(6)16-7-8-17(19(24)11-16)22(29)30-23(3,4)5/h7-11H,12H2,1-6H3,(H,25,26,28)
InChIKeyVEOLSDGDGPAQJO-UHFFFAOYSA-N
XLogP4.27
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.48
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl 4-[(2,7-dimethyl-4-oxo-3H-quinazolin-6-yl)methyl-methylamino]-2-fluorobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(2,7-dimethyl-4-oxo-3H-quinazolin-6-yl)methyl-methylamino]-2-fluorobenzoate?
The IUPAC name of tert-butyl 4-[(2,7-dimethyl-4-oxo-3H-quinazolin-6-yl)methyl-methylamino]-2-fluorobenzoate (CID 135515172) is tert-butyl 4-[(2,7-dimethyl-4-oxo-3H-quinazolin-6-yl)methyl-methylamino]-2-fluorobenzoate.
What is the SMILES notation for tert-butyl 4-[(2,7-dimethyl-4-oxo-3H-quinazolin-6-yl)methyl-methylamino]-2-fluorobenzoate?
The canonical SMILES for tert-butyl 4-[(2,7-dimethyl-4-oxo-3H-quinazolin-6-yl)methyl-methylamino]-2-fluorobenzoate is Cc1nc2cc(C)c(CN(C)c3ccc(C(=O)OC(C)(C)C)c(F)c3)cc2c(=O)[nH]1.
What is the InChIKey of tert-butyl 4-[(2,7-dimethyl-4-oxo-3H-quinazolin-6-yl)methyl-methylamino]-2-fluorobenzoate?
The InChIKey is VEOLSDGDGPAQJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN3O3/c1-13-9-20-18(21(28)26-14(2)25-20)10-15(13)12-27(6)16-7-8-17(19(24)11-16)22(29)30-23(3,4)5/h7-11H,12H2,1-6H3,(H,25,26,28).
What are the key properties of tert-butyl 4-[(2,7-dimethyl-4-oxo-3H-quinazolin-6-yl)methyl-methylamino]-2-fluorobenzoate?
tert-butyl 4-[(2,7-dimethyl-4-oxo-3H-quinazolin-6-yl)methyl-methylamino]-2-fluorobenzoate has a molecular weight of 411.48 g/mol, XLogP of 4.27, 4 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-methylamino]-2-fluorobenzoate is sourced from PubChem (CID 135515172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).