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

C24H24FN3O3 — CID 135493591

IUPACtert-butyl 2-fluoro-4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzoate
SMILESC#CCN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc(C(=O)OC(C)(C)C)c(F)c1
InChIInChI=1S/C24H24FN3O3/c1-6-11-28(14-16-7-10-21-19(12-16)22(29)27-15(2)26-21)17-8-9-18(20(25)13-17)23(30)31-24(3,4)5/h1,7-10,12-13H,11,14H2,2-5H3,(H,26,27,29)
InChIKeyZFOLJECHLCMPPB-UHFFFAOYSA-N
MW421.47 g/mol
LogP3.97
Rot. Bonds5

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

tert-butyl 2-fluoro-4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzoate (PubChem CID 135493591) has the molecular formula C24H24FN3O3 and a molecular weight of 421.47 g/mol. Its IUPAC name is tert-butyl 2-fluoro-4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzoate.

Molecular Properties

Compound Nametert-butyl 2-fluoro-4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzoate
PubChem CID135493591
Molecular FormulaC24H24FN3O3
Molecular Weight421.47 g/mol
Exact Mass421.18
IUPAC Nametert-butyl 2-fluoro-4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzoate
SMILESC#CCN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc(C(=O)OC(C)(C)C)c(F)c1
InChIInChI=1S/C24H24FN3O3/c1-6-11-28(14-16-7-10-21-19(12-16)22(29)27-15(2)26-21)17-8-9-18(20(25)13-17)23(30)31-24(3,4)5/h1,7-10,12-13H,11,14H2,2-5H3,(H,26,27,29)
InChIKeyZFOLJECHLCMPPB-UHFFFAOYSA-N
XLogP3.97
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.47
LogP ≤ 53.97
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 2-fluoro-4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzoate?
The IUPAC name of tert-butyl 2-fluoro-4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzoate (CID 135493591) is tert-butyl 2-fluoro-4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzoate.
What is the SMILES notation for tert-butyl 2-fluoro-4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzoate?
The canonical SMILES for tert-butyl 2-fluoro-4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzoate is C#CCN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc(C(=O)OC(C)(C)C)c(F)c1.
What is the InChIKey of tert-butyl 2-fluoro-4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzoate?
The InChIKey is ZFOLJECHLCMPPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FN3O3/c1-6-11-28(14-16-7-10-21-19(12-16)22(29)27-15(2)26-21)17-8-9-18(20(25)13-17)23(30)31-24(3,4)5/h1,7-10,12-13H,11,14H2,2-5H3,(H,26,27,29).
What are the key properties of tert-butyl 2-fluoro-4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzoate?
tert-butyl 2-fluoro-4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzoate has a molecular weight of 421.47 g/mol, XLogP of 3.97, 5 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-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzoate is sourced from PubChem (CID 135493591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).