6-(1-adamantyl)-7-phenoxy-2-[4-(trifluoromethyl)phenyl]quinazoline

C31H27F3N2O — CID 154361639

IUPAC6-(1-adamantyl)-7-phenoxy-2-[4-(trifluoromethyl)phenyl]quinazoline
SMILESFC(F)(F)c1ccc(-c2ncc3cc(C45CC6CC(CC(C6)C4)C5)c(Oc4ccccc4)cc3n2)cc1
InChIInChI=1S/C31H27F3N2O/c32-31(33,34)24-8-6-22(7-9-24)29-35-18-23-13-26(30-15-19-10-20(16-30)12-21(11-19)17-30)28(14-27(23)36-29)37-25-4-2-1-3-5-25/h1-9,13-14,18-21H,10-12,15-17H2
InChIKeyQZQJWDFSEXZCOX-UHFFFAOYSA-N
MW500.56 g/mol
LogP8.58
Rot. Bonds4

About 6-(1-adamantyl)-7-phenoxy-2-[4-(trifluoromethyl)phenyl]quinazoline

6-(1-adamantyl)-7-phenoxy-2-[4-(trifluoromethyl)phenyl]quinazoline (PubChem CID 154361639) has the molecular formula C31H27F3N2O and a molecular weight of 500.56 g/mol. Its IUPAC name is 6-(1-adamantyl)-7-phenoxy-2-[4-(trifluoromethyl)phenyl]quinazoline.

Molecular Properties

Compound Name6-(1-adamantyl)-7-phenoxy-2-[4-(trifluoromethyl)phenyl]quinazoline
PubChem CID154361639
Molecular FormulaC31H27F3N2O
Molecular Weight500.56 g/mol
Exact Mass500.21
IUPAC Name6-(1-adamantyl)-7-phenoxy-2-[4-(trifluoromethyl)phenyl]quinazoline
SMILESFC(F)(F)c1ccc(-c2ncc3cc(C45CC6CC(CC(C6)C4)C5)c(Oc4ccccc4)cc3n2)cc1
InChIInChI=1S/C31H27F3N2O/c32-31(33,34)24-8-6-22(7-9-24)29-35-18-23-13-26(30-15-19-10-20(16-30)12-21(11-19)17-30)28(14-27(23)36-29)37-25-4-2-1-3-5-25/h1-9,13-14,18-21H,10-12,15-17H2
InChIKeyQZQJWDFSEXZCOX-UHFFFAOYSA-N
XLogP8.58
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.56
LogP ≤ 58.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-(1-adamantyl)-7-phenoxy-2-[4-(trifluoromethyl)phenyl]quinazoline?
The IUPAC name of 6-(1-adamantyl)-7-phenoxy-2-[4-(trifluoromethyl)phenyl]quinazoline (CID 154361639) is 6-(1-adamantyl)-7-phenoxy-2-[4-(trifluoromethyl)phenyl]quinazoline.
What is the SMILES notation for 6-(1-adamantyl)-7-phenoxy-2-[4-(trifluoromethyl)phenyl]quinazoline?
The canonical SMILES for 6-(1-adamantyl)-7-phenoxy-2-[4-(trifluoromethyl)phenyl]quinazoline is FC(F)(F)c1ccc(-c2ncc3cc(C45CC6CC(CC(C6)C4)C5)c(Oc4ccccc4)cc3n2)cc1.
What is the InChIKey of 6-(1-adamantyl)-7-phenoxy-2-[4-(trifluoromethyl)phenyl]quinazoline?
The InChIKey is QZQJWDFSEXZCOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27F3N2O/c32-31(33,34)24-8-6-22(7-9-24)29-35-18-23-13-26(30-15-19-10-20(16-30)12-21(11-19)17-30)28(14-27(23)36-29)37-25-4-2-1-3-5-25/h1-9,13-14,18-21H,10-12,15-17H2.
What are the key properties of 6-(1-adamantyl)-7-phenoxy-2-[4-(trifluoromethyl)phenyl]quinazoline?
6-(1-adamantyl)-7-phenoxy-2-[4-(trifluoromethyl)phenyl]quinazoline has a molecular weight of 500.56 g/mol, XLogP of 8.58, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-adamantyl)-7-phenoxy-2-[4-(trifluoromethyl)phenyl]quinazoline is sourced from PubChem (CID 154361639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).