tert-butyl 4-[[3-(2,2-dimethylpropanoyloxymethyl)-2-methyl-4-oxoquinazolin-6-yl]methyl-methylamino]-2-fluorobenzoate

C28H34FN3O5 — CID 10601815

IUPACtert-butyl 4-[[3-(2,2-dimethylpropanoyloxymethyl)-2-methyl-4-oxoquinazolin-6-yl]methyl-methylamino]-2-fluorobenzoate
SMILESCc1nc2ccc(CN(C)c3ccc(C(=O)OC(C)(C)C)c(F)c3)cc2c(=O)n1COC(=O)C(C)(C)C
InChIInChI=1S/C28H34FN3O5/c1-17-30-23-12-9-18(13-21(23)24(33)32(17)16-36-26(35)27(2,3)4)15-31(8)19-10-11-20(22(29)14-19)25(34)37-28(5,6)7/h9-14H,15-16H2,1-8H3
InChIKeyATMUDELHWJMMMC-UHFFFAOYSA-N
MW511.59 g/mol
LogP4.98
Rot. Bonds6

About tert-butyl 4-[[3-(2,2-dimethylpropanoyloxymethyl)-2-methyl-4-oxoquinazolin-6-yl]methyl-methylamino]-2-fluorobenzoate

tert-butyl 4-[[3-(2,2-dimethylpropanoyloxymethyl)-2-methyl-4-oxoquinazolin-6-yl]methyl-methylamino]-2-fluorobenzoate (PubChem CID 10601815) has the molecular formula C28H34FN3O5 and a molecular weight of 511.59 g/mol. Its IUPAC name is tert-butyl 4-[[3-(2,2-dimethylpropanoyloxymethyl)-2-methyl-4-oxoquinazolin-6-yl]methyl-methylamino]-2-fluorobenzoate.

Molecular Properties

Compound Nametert-butyl 4-[[3-(2,2-dimethylpropanoyloxymethyl)-2-methyl-4-oxoquinazolin-6-yl]methyl-methylamino]-2-fluorobenzoate
PubChem CID10601815
Molecular FormulaC28H34FN3O5
Molecular Weight511.59 g/mol
Exact Mass511.25
IUPAC Nametert-butyl 4-[[3-(2,2-dimethylpropanoyloxymethyl)-2-methyl-4-oxoquinazolin-6-yl]methyl-methylamino]-2-fluorobenzoate
SMILESCc1nc2ccc(CN(C)c3ccc(C(=O)OC(C)(C)C)c(F)c3)cc2c(=O)n1COC(=O)C(C)(C)C
InChIInChI=1S/C28H34FN3O5/c1-17-30-23-12-9-18(13-21(23)24(33)32(17)16-36-26(35)27(2,3)4)15-31(8)19-10-11-20(22(29)14-19)25(34)37-28(5,6)7/h9-14H,15-16H2,1-8H3
InChIKeyATMUDELHWJMMMC-UHFFFAOYSA-N
XLogP4.98
TPSA90.73 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.59
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[3-(2,2-dimethylpropanoyloxymethyl)-2-methyl-4-oxoquinazolin-6-yl]methyl-methylamino]-2-fluorobenzoate?
The IUPAC name of tert-butyl 4-[[3-(2,2-dimethylpropanoyloxymethyl)-2-methyl-4-oxoquinazolin-6-yl]methyl-methylamino]-2-fluorobenzoate (CID 10601815) is tert-butyl 4-[[3-(2,2-dimethylpropanoyloxymethyl)-2-methyl-4-oxoquinazolin-6-yl]methyl-methylamino]-2-fluorobenzoate.
What is the SMILES notation for tert-butyl 4-[[3-(2,2-dimethylpropanoyloxymethyl)-2-methyl-4-oxoquinazolin-6-yl]methyl-methylamino]-2-fluorobenzoate?
The canonical SMILES for tert-butyl 4-[[3-(2,2-dimethylpropanoyloxymethyl)-2-methyl-4-oxoquinazolin-6-yl]methyl-methylamino]-2-fluorobenzoate is Cc1nc2ccc(CN(C)c3ccc(C(=O)OC(C)(C)C)c(F)c3)cc2c(=O)n1COC(=O)C(C)(C)C.
What is the InChIKey of tert-butyl 4-[[3-(2,2-dimethylpropanoyloxymethyl)-2-methyl-4-oxoquinazolin-6-yl]methyl-methylamino]-2-fluorobenzoate?
The InChIKey is ATMUDELHWJMMMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34FN3O5/c1-17-30-23-12-9-18(13-21(23)24(33)32(17)16-36-26(35)27(2,3)4)15-31(8)19-10-11-20(22(29)14-19)25(34)37-28(5,6)7/h9-14H,15-16H2,1-8H3.
What are the key properties of tert-butyl 4-[[3-(2,2-dimethylpropanoyloxymethyl)-2-methyl-4-oxoquinazolin-6-yl]methyl-methylamino]-2-fluorobenzoate?
tert-butyl 4-[[3-(2,2-dimethylpropanoyloxymethyl)-2-methyl-4-oxoquinazolin-6-yl]methyl-methylamino]-2-fluorobenzoate has a molecular weight of 511.59 g/mol, XLogP of 4.98, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[3-(2,2-dimethylpropanoyloxymethyl)-2-methyl-4-oxoquinazolin-6-yl]methyl-methylamino]-2-fluorobenzoate is sourced from PubChem (CID 10601815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).