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

C27H32FN3O5 — CID 10815150

IUPACtert-butyl 4-[[3-(2,2-dimethylpropanoyloxymethyl)-2-methyl-4-oxoquinazolin-6-yl]methylamino]-2-fluorobenzoate
SMILESCc1nc2ccc(CNc3ccc(C(=O)OC(C)(C)C)c(F)c3)cc2c(=O)n1COC(=O)C(C)(C)C
InChIInChI=1S/C27H32FN3O5/c1-16-30-22-11-8-17(12-20(22)23(32)31(16)15-35-25(34)26(2,3)4)14-29-18-9-10-19(21(28)13-18)24(33)36-27(5,6)7/h8-13,29H,14-15H2,1-7H3
InChIKeyOOBFUIYYXHJRBY-UHFFFAOYSA-N
MW497.57 g/mol
LogP4.96
Rot. Bonds6

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

tert-butyl 4-[[3-(2,2-dimethylpropanoyloxymethyl)-2-methyl-4-oxoquinazolin-6-yl]methylamino]-2-fluorobenzoate (PubChem CID 10815150) has the molecular formula C27H32FN3O5 and a molecular weight of 497.57 g/mol. Its IUPAC name is tert-butyl 4-[[3-(2,2-dimethylpropanoyloxymethyl)-2-methyl-4-oxoquinazolin-6-yl]methylamino]-2-fluorobenzoate.

Molecular Properties

Compound Nametert-butyl 4-[[3-(2,2-dimethylpropanoyloxymethyl)-2-methyl-4-oxoquinazolin-6-yl]methylamino]-2-fluorobenzoate
PubChem CID10815150
Molecular FormulaC27H32FN3O5
Molecular Weight497.57 g/mol
Exact Mass497.23
IUPAC Nametert-butyl 4-[[3-(2,2-dimethylpropanoyloxymethyl)-2-methyl-4-oxoquinazolin-6-yl]methylamino]-2-fluorobenzoate
SMILESCc1nc2ccc(CNc3ccc(C(=O)OC(C)(C)C)c(F)c3)cc2c(=O)n1COC(=O)C(C)(C)C
InChIInChI=1S/C27H32FN3O5/c1-16-30-22-11-8-17(12-20(22)23(32)31(16)15-35-25(34)26(2,3)4)14-29-18-9-10-19(21(28)13-18)24(33)36-27(5,6)7/h8-13,29H,14-15H2,1-7H3
InChIKeyOOBFUIYYXHJRBY-UHFFFAOYSA-N
XLogP4.96
TPSA99.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.57
LogP ≤ 54.96
H-Bond Donors ≤ 51
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]methylamino]-2-fluorobenzoate?
The IUPAC name of tert-butyl 4-[[3-(2,2-dimethylpropanoyloxymethyl)-2-methyl-4-oxoquinazolin-6-yl]methylamino]-2-fluorobenzoate (CID 10815150) is tert-butyl 4-[[3-(2,2-dimethylpropanoyloxymethyl)-2-methyl-4-oxoquinazolin-6-yl]methylamino]-2-fluorobenzoate.
What is the SMILES notation for tert-butyl 4-[[3-(2,2-dimethylpropanoyloxymethyl)-2-methyl-4-oxoquinazolin-6-yl]methylamino]-2-fluorobenzoate?
The canonical SMILES for tert-butyl 4-[[3-(2,2-dimethylpropanoyloxymethyl)-2-methyl-4-oxoquinazolin-6-yl]methylamino]-2-fluorobenzoate is Cc1nc2ccc(CNc3ccc(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]methylamino]-2-fluorobenzoate?
The InChIKey is OOBFUIYYXHJRBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32FN3O5/c1-16-30-22-11-8-17(12-20(22)23(32)31(16)15-35-25(34)26(2,3)4)14-29-18-9-10-19(21(28)13-18)24(33)36-27(5,6)7/h8-13,29H,14-15H2,1-7H3.
What are the key properties of tert-butyl 4-[[3-(2,2-dimethylpropanoyloxymethyl)-2-methyl-4-oxoquinazolin-6-yl]methylamino]-2-fluorobenzoate?
tert-butyl 4-[[3-(2,2-dimethylpropanoyloxymethyl)-2-methyl-4-oxoquinazolin-6-yl]methylamino]-2-fluorobenzoate has a molecular weight of 497.57 g/mol, XLogP of 4.96, 6 rotatable bonds, 1 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]methylamino]-2-fluorobenzoate is sourced from PubChem (CID 10815150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).