6-methyl-7-(2-quinazolin-7-ylethynyl)-N-[3-(trifluoromethyl)phenyl]-1,2-benzoxazol-3-amine

C25H15F3N4O — CID 146487064

IUPAC6-methyl-7-(2-quinazolin-7-ylethynyl)-N-[3-(trifluoromethyl)phenyl]-1,2-benzoxazol-3-amine
SMILESCc1ccc2c(Nc3cccc(C(F)(F)F)c3)noc2c1C#Cc1ccc2cncnc2c1
InChIInChI=1S/C25H15F3N4O/c1-15-5-9-21-23(20(15)10-7-16-6-8-17-13-29-14-30-22(17)11-16)33-32-24(21)31-19-4-2-3-18(12-19)25(26,27)28/h2-6,8-9,11-14H,1H3,(H,31,32)
InChIKeyCDLJBWIJERQBAP-UHFFFAOYSA-N
MW444.42 g/mol
LogP6.24
Rot. Bonds2

About 6-methyl-7-(2-quinazolin-7-ylethynyl)-N-[3-(trifluoromethyl)phenyl]-1,2-benzoxazol-3-amine

6-methyl-7-(2-quinazolin-7-ylethynyl)-N-[3-(trifluoromethyl)phenyl]-1,2-benzoxazol-3-amine (PubChem CID 146487064) has the molecular formula C25H15F3N4O and a molecular weight of 444.42 g/mol. Its IUPAC name is 6-methyl-7-(2-quinazolin-7-ylethynyl)-N-[3-(trifluoromethyl)phenyl]-1,2-benzoxazol-3-amine.

Molecular Properties

Compound Name6-methyl-7-(2-quinazolin-7-ylethynyl)-N-[3-(trifluoromethyl)phenyl]-1,2-benzoxazol-3-amine
PubChem CID146487064
Molecular FormulaC25H15F3N4O
Molecular Weight444.42 g/mol
Exact Mass444.12
IUPAC Name6-methyl-7-(2-quinazolin-7-ylethynyl)-N-[3-(trifluoromethyl)phenyl]-1,2-benzoxazol-3-amine
SMILESCc1ccc2c(Nc3cccc(C(F)(F)F)c3)noc2c1C#Cc1ccc2cncnc2c1
InChIInChI=1S/C25H15F3N4O/c1-15-5-9-21-23(20(15)10-7-16-6-8-17-13-29-14-30-22(17)11-16)33-32-24(21)31-19-4-2-3-18(12-19)25(26,27)28/h2-6,8-9,11-14H,1H3,(H,31,32)
InChIKeyCDLJBWIJERQBAP-UHFFFAOYSA-N
XLogP6.24
TPSA63.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.42
LogP ≤ 56.24
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 6-methyl-7-(2-quinazolin-7-ylethynyl)-N-[3-(trifluoromethyl)phenyl]-1,2-benzoxazol-3-amine?
The IUPAC name of 6-methyl-7-(2-quinazolin-7-ylethynyl)-N-[3-(trifluoromethyl)phenyl]-1,2-benzoxazol-3-amine (CID 146487064) is 6-methyl-7-(2-quinazolin-7-ylethynyl)-N-[3-(trifluoromethyl)phenyl]-1,2-benzoxazol-3-amine.
What is the SMILES notation for 6-methyl-7-(2-quinazolin-7-ylethynyl)-N-[3-(trifluoromethyl)phenyl]-1,2-benzoxazol-3-amine?
The canonical SMILES for 6-methyl-7-(2-quinazolin-7-ylethynyl)-N-[3-(trifluoromethyl)phenyl]-1,2-benzoxazol-3-amine is Cc1ccc2c(Nc3cccc(C(F)(F)F)c3)noc2c1C#Cc1ccc2cncnc2c1.
What is the InChIKey of 6-methyl-7-(2-quinazolin-7-ylethynyl)-N-[3-(trifluoromethyl)phenyl]-1,2-benzoxazol-3-amine?
The InChIKey is CDLJBWIJERQBAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H15F3N4O/c1-15-5-9-21-23(20(15)10-7-16-6-8-17-13-29-14-30-22(17)11-16)33-32-24(21)31-19-4-2-3-18(12-19)25(26,27)28/h2-6,8-9,11-14H,1H3,(H,31,32).
What are the key properties of 6-methyl-7-(2-quinazolin-7-ylethynyl)-N-[3-(trifluoromethyl)phenyl]-1,2-benzoxazol-3-amine?
6-methyl-7-(2-quinazolin-7-ylethynyl)-N-[3-(trifluoromethyl)phenyl]-1,2-benzoxazol-3-amine has a molecular weight of 444.42 g/mol, XLogP of 6.24, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-7-(2-quinazolin-7-ylethynyl)-N-[3-(trifluoromethyl)phenyl]-1,2-benzoxazol-3-amine is sourced from PubChem (CID 146487064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).