6-[3-(3H-indol-6-yl)-2-(trifluoromethyl)phenoxy]-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-4-one

C30H17F6N3O2 — CID 86578831

IUPAC6-[3-(3H-indol-6-yl)-2-(trifluoromethyl)phenoxy]-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-4-one
SMILESO=c1ncn(Cc2c(F)cc(F)cc2F)c2ccc(Oc3cccc(-c4ccc5c(c4)N=CC5)c3C(F)(F)F)cc12
InChIInChI=1S/C30H17F6N3O2/c31-18-11-23(32)22(24(33)12-18)14-39-15-38-29(40)21-13-19(6-7-26(21)39)41-27-3-1-2-20(28(27)30(34,35)36)17-5-4-16-8-9-37-25(16)10-17/h1-7,9-13,15H,8,14H2
InChIKeyDLIUNGQCJLBQAT-UHFFFAOYSA-N
MW565.47 g/mol
LogP7.60
Rot. Bonds5

About 6-[3-(3H-indol-6-yl)-2-(trifluoromethyl)phenoxy]-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-4-one

6-[3-(3H-indol-6-yl)-2-(trifluoromethyl)phenoxy]-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-4-one (PubChem CID 86578831) has the molecular formula C30H17F6N3O2 and a molecular weight of 565.47 g/mol. Its IUPAC name is 6-[3-(3H-indol-6-yl)-2-(trifluoromethyl)phenoxy]-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-4-one.

Molecular Properties

Compound Name6-[3-(3H-indol-6-yl)-2-(trifluoromethyl)phenoxy]-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-4-one
PubChem CID86578831
Molecular FormulaC30H17F6N3O2
Molecular Weight565.47 g/mol
Exact Mass565.12
IUPAC Name6-[3-(3H-indol-6-yl)-2-(trifluoromethyl)phenoxy]-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-4-one
SMILESO=c1ncn(Cc2c(F)cc(F)cc2F)c2ccc(Oc3cccc(-c4ccc5c(c4)N=CC5)c3C(F)(F)F)cc12
InChIInChI=1S/C30H17F6N3O2/c31-18-11-23(32)22(24(33)12-18)14-39-15-38-29(40)21-13-19(6-7-26(21)39)41-27-3-1-2-20(28(27)30(34,35)36)17-5-4-16-8-9-37-25(16)10-17/h1-7,9-13,15H,8,14H2
InChIKeyDLIUNGQCJLBQAT-UHFFFAOYSA-N
XLogP7.60
TPSA56.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.47
LogP ≤ 57.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[3-(3H-indol-6-yl)-2-(trifluoromethyl)phenoxy]-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-4-one?
The IUPAC name of 6-[3-(3H-indol-6-yl)-2-(trifluoromethyl)phenoxy]-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-4-one (CID 86578831) is 6-[3-(3H-indol-6-yl)-2-(trifluoromethyl)phenoxy]-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-4-one.
What is the SMILES notation for 6-[3-(3H-indol-6-yl)-2-(trifluoromethyl)phenoxy]-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-4-one?
The canonical SMILES for 6-[3-(3H-indol-6-yl)-2-(trifluoromethyl)phenoxy]-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-4-one is O=c1ncn(Cc2c(F)cc(F)cc2F)c2ccc(Oc3cccc(-c4ccc5c(c4)N=CC5)c3C(F)(F)F)cc12.
What is the InChIKey of 6-[3-(3H-indol-6-yl)-2-(trifluoromethyl)phenoxy]-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-4-one?
The InChIKey is DLIUNGQCJLBQAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H17F6N3O2/c31-18-11-23(32)22(24(33)12-18)14-39-15-38-29(40)21-13-19(6-7-26(21)39)41-27-3-1-2-20(28(27)30(34,35)36)17-5-4-16-8-9-37-25(16)10-17/h1-7,9-13,15H,8,14H2.
What are the key properties of 6-[3-(3H-indol-6-yl)-2-(trifluoromethyl)phenoxy]-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-4-one?
6-[3-(3H-indol-6-yl)-2-(trifluoromethyl)phenoxy]-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-4-one has a molecular weight of 565.47 g/mol, XLogP of 7.60, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(3H-indol-6-yl)-2-(trifluoromethyl)phenoxy]-1-[(2,4,6-trifluorophenyl)methyl]quinazolin-4-one is sourced from PubChem (CID 86578831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).