7-[4-[(2-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl)oxy]phenyl]-2-(trifluoromethyl)quinazoline

C24H24F3N3O — CID 24872396

IUPAC7-[4-[(2-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl)oxy]phenyl]-2-(trifluoromethyl)quinazoline
SMILESCN1CC2CCCC(Oc3ccc(-c4ccc5cnc(C(F)(F)F)nc5c4)cc3)C2C1
InChIInChI=1S/C24H24F3N3O/c1-30-13-18-3-2-4-22(20(18)14-30)31-19-9-7-15(8-10-19)16-5-6-17-12-28-23(24(25,26)27)29-21(17)11-16/h5-12,18,20,22H,2-4,13-14H2,1H3
InChIKeyPQXCSKAAFHALKR-UHFFFAOYSA-N
MW427.47 g/mol
LogP5.42
Rot. Bonds3

About 7-[4-[(2-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl)oxy]phenyl]-2-(trifluoromethyl)quinazoline

7-[4-[(2-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl)oxy]phenyl]-2-(trifluoromethyl)quinazoline (PubChem CID 24872396) has the molecular formula C24H24F3N3O and a molecular weight of 427.47 g/mol. Its IUPAC name is 7-[4-[(2-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl)oxy]phenyl]-2-(trifluoromethyl)quinazoline.

Molecular Properties

Compound Name7-[4-[(2-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl)oxy]phenyl]-2-(trifluoromethyl)quinazoline
PubChem CID24872396
Molecular FormulaC24H24F3N3O
Molecular Weight427.47 g/mol
Exact Mass427.19
IUPAC Name7-[4-[(2-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl)oxy]phenyl]-2-(trifluoromethyl)quinazoline
SMILESCN1CC2CCCC(Oc3ccc(-c4ccc5cnc(C(F)(F)F)nc5c4)cc3)C2C1
InChIInChI=1S/C24H24F3N3O/c1-30-13-18-3-2-4-22(20(18)14-30)31-19-9-7-15(8-10-19)16-5-6-17-12-28-23(24(25,26)27)29-21(17)11-16/h5-12,18,20,22H,2-4,13-14H2,1H3
InChIKeyPQXCSKAAFHALKR-UHFFFAOYSA-N
XLogP5.42
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.47
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-[4-[(2-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl)oxy]phenyl]-2-(trifluoromethyl)quinazoline?
The IUPAC name of 7-[4-[(2-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl)oxy]phenyl]-2-(trifluoromethyl)quinazoline (CID 24872396) is 7-[4-[(2-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl)oxy]phenyl]-2-(trifluoromethyl)quinazoline.
What is the SMILES notation for 7-[4-[(2-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl)oxy]phenyl]-2-(trifluoromethyl)quinazoline?
The canonical SMILES for 7-[4-[(2-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl)oxy]phenyl]-2-(trifluoromethyl)quinazoline is CN1CC2CCCC(Oc3ccc(-c4ccc5cnc(C(F)(F)F)nc5c4)cc3)C2C1.
What is the InChIKey of 7-[4-[(2-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl)oxy]phenyl]-2-(trifluoromethyl)quinazoline?
The InChIKey is PQXCSKAAFHALKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F3N3O/c1-30-13-18-3-2-4-22(20(18)14-30)31-19-9-7-15(8-10-19)16-5-6-17-12-28-23(24(25,26)27)29-21(17)11-16/h5-12,18,20,22H,2-4,13-14H2,1H3.
What are the key properties of 7-[4-[(2-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl)oxy]phenyl]-2-(trifluoromethyl)quinazoline?
7-[4-[(2-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl)oxy]phenyl]-2-(trifluoromethyl)quinazoline has a molecular weight of 427.47 g/mol, XLogP of 5.42, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[(2-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl)oxy]phenyl]-2-(trifluoromethyl)quinazoline is sourced from PubChem (CID 24872396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).