tert-butyl 2-fluoro-4-[methyl-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl]amino]benzoate

C22H24FN3O3 — CID 135503898

IUPACtert-butyl 2-fluoro-4-[methyl-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl]amino]benzoate
SMILESCc1nc2ccc(CN(C)c3ccc(C(=O)OC(C)(C)C)c(F)c3)cc2c(=O)[nH]1
InChIInChI=1S/C22H24FN3O3/c1-13-24-19-9-6-14(10-17(19)20(27)25-13)12-26(5)15-7-8-16(18(23)11-15)21(28)29-22(2,3)4/h6-11H,12H2,1-5H3,(H,24,25,27)
InChIKeyDQWDTXLXXMRZKH-UHFFFAOYSA-N
MW397.45 g/mol
LogP3.96
Rot. Bonds4

About tert-butyl 2-fluoro-4-[methyl-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl]amino]benzoate

tert-butyl 2-fluoro-4-[methyl-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl]amino]benzoate (PubChem CID 135503898) has the molecular formula C22H24FN3O3 and a molecular weight of 397.45 g/mol. Its IUPAC name is tert-butyl 2-fluoro-4-[methyl-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl]amino]benzoate.

Molecular Properties

Compound Nametert-butyl 2-fluoro-4-[methyl-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl]amino]benzoate
PubChem CID135503898
Molecular FormulaC22H24FN3O3
Molecular Weight397.45 g/mol
Exact Mass397.18
IUPAC Nametert-butyl 2-fluoro-4-[methyl-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl]amino]benzoate
SMILESCc1nc2ccc(CN(C)c3ccc(C(=O)OC(C)(C)C)c(F)c3)cc2c(=O)[nH]1
InChIInChI=1S/C22H24FN3O3/c1-13-24-19-9-6-14(10-17(19)20(27)25-13)12-26(5)15-7-8-16(18(23)11-15)21(28)29-22(2,3)4/h6-11H,12H2,1-5H3,(H,24,25,27)
InChIKeyDQWDTXLXXMRZKH-UHFFFAOYSA-N
XLogP3.96
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.45
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-fluoro-4-[methyl-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl]amino]benzoate?
The IUPAC name of tert-butyl 2-fluoro-4-[methyl-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl]amino]benzoate (CID 135503898) is tert-butyl 2-fluoro-4-[methyl-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl]amino]benzoate.
What is the SMILES notation for tert-butyl 2-fluoro-4-[methyl-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl]amino]benzoate?
The canonical SMILES for tert-butyl 2-fluoro-4-[methyl-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl]amino]benzoate is Cc1nc2ccc(CN(C)c3ccc(C(=O)OC(C)(C)C)c(F)c3)cc2c(=O)[nH]1.
What is the InChIKey of tert-butyl 2-fluoro-4-[methyl-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl]amino]benzoate?
The InChIKey is DQWDTXLXXMRZKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN3O3/c1-13-24-19-9-6-14(10-17(19)20(27)25-13)12-26(5)15-7-8-16(18(23)11-15)21(28)29-22(2,3)4/h6-11H,12H2,1-5H3,(H,24,25,27).
What are the key properties of tert-butyl 2-fluoro-4-[methyl-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl]amino]benzoate?
tert-butyl 2-fluoro-4-[methyl-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl]amino]benzoate has a molecular weight of 397.45 g/mol, XLogP of 3.96, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-fluoro-4-[methyl-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl]amino]benzoate is sourced from PubChem (CID 135503898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).