1-(6-bromo-1,2,3,4-tetrahydronaphthalen-1-yl)-6-[[3-(trifluoromethyl)-2-pyridinyl]oxy]quinazolin-4-one

C24H17BrF3N3O2 — CID 58439452

IUPAC1-(6-bromo-1,2,3,4-tetrahydronaphthalen-1-yl)-6-[[3-(trifluoromethyl)-2-pyridinyl]oxy]quinazolin-4-one
SMILESO=c1ncn(C2CCCc3cc(Br)ccc32)c2ccc(Oc3ncccc3C(F)(F)F)cc12
InChIInChI=1S/C24H17BrF3N3O2/c25-15-6-8-17-14(11-15)3-1-5-20(17)31-13-30-22(32)18-12-16(7-9-21(18)31)33-23-19(24(26,27)28)4-2-10-29-23/h2,4,6-13,20H,1,3,5H2
InChIKeyICIHYSVAPWWEKV-UHFFFAOYSA-N
MW516.32 g/mol
LogP6.29
Rot. Bonds3

About 1-(6-bromo-1,2,3,4-tetrahydronaphthalen-1-yl)-6-[[3-(trifluoromethyl)-2-pyridinyl]oxy]quinazolin-4-one

1-(6-bromo-1,2,3,4-tetrahydronaphthalen-1-yl)-6-[[3-(trifluoromethyl)-2-pyridinyl]oxy]quinazolin-4-one (PubChem CID 58439452) has the molecular formula C24H17BrF3N3O2 and a molecular weight of 516.32 g/mol. Its IUPAC name is 1-(6-bromo-1,2,3,4-tetrahydronaphthalen-1-yl)-6-[[3-(trifluoromethyl)-2-pyridinyl]oxy]quinazolin-4-one.

Molecular Properties

Compound Name1-(6-bromo-1,2,3,4-tetrahydronaphthalen-1-yl)-6-[[3-(trifluoromethyl)-2-pyridinyl]oxy]quinazolin-4-one
PubChem CID58439452
Molecular FormulaC24H17BrF3N3O2
Molecular Weight516.32 g/mol
Exact Mass515.05
IUPAC Name1-(6-bromo-1,2,3,4-tetrahydronaphthalen-1-yl)-6-[[3-(trifluoromethyl)-2-pyridinyl]oxy]quinazolin-4-one
SMILESO=c1ncn(C2CCCc3cc(Br)ccc32)c2ccc(Oc3ncccc3C(F)(F)F)cc12
InChIInChI=1S/C24H17BrF3N3O2/c25-15-6-8-17-14(11-15)3-1-5-20(17)31-13-30-22(32)18-12-16(7-9-21(18)31)33-23-19(24(26,27)28)4-2-10-29-23/h2,4,6-13,20H,1,3,5H2
InChIKeyICIHYSVAPWWEKV-UHFFFAOYSA-N
XLogP6.29
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.32
LogP ≤ 56.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(6-bromo-1,2,3,4-tetrahydronaphthalen-1-yl)-6-[[3-(trifluoromethyl)-2-pyridinyl]oxy]quinazolin-4-one?
The IUPAC name of 1-(6-bromo-1,2,3,4-tetrahydronaphthalen-1-yl)-6-[[3-(trifluoromethyl)-2-pyridinyl]oxy]quinazolin-4-one (CID 58439452) is 1-(6-bromo-1,2,3,4-tetrahydronaphthalen-1-yl)-6-[[3-(trifluoromethyl)-2-pyridinyl]oxy]quinazolin-4-one.
What is the SMILES notation for 1-(6-bromo-1,2,3,4-tetrahydronaphthalen-1-yl)-6-[[3-(trifluoromethyl)-2-pyridinyl]oxy]quinazolin-4-one?
The canonical SMILES for 1-(6-bromo-1,2,3,4-tetrahydronaphthalen-1-yl)-6-[[3-(trifluoromethyl)-2-pyridinyl]oxy]quinazolin-4-one is O=c1ncn(C2CCCc3cc(Br)ccc32)c2ccc(Oc3ncccc3C(F)(F)F)cc12.
What is the InChIKey of 1-(6-bromo-1,2,3,4-tetrahydronaphthalen-1-yl)-6-[[3-(trifluoromethyl)-2-pyridinyl]oxy]quinazolin-4-one?
The InChIKey is ICIHYSVAPWWEKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17BrF3N3O2/c25-15-6-8-17-14(11-15)3-1-5-20(17)31-13-30-22(32)18-12-16(7-9-21(18)31)33-23-19(24(26,27)28)4-2-10-29-23/h2,4,6-13,20H,1,3,5H2.
What are the key properties of 1-(6-bromo-1,2,3,4-tetrahydronaphthalen-1-yl)-6-[[3-(trifluoromethyl)-2-pyridinyl]oxy]quinazolin-4-one?
1-(6-bromo-1,2,3,4-tetrahydronaphthalen-1-yl)-6-[[3-(trifluoromethyl)-2-pyridinyl]oxy]quinazolin-4-one has a molecular weight of 516.32 g/mol, XLogP of 6.29, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-bromo-1,2,3,4-tetrahydronaphthalen-1-yl)-6-[[3-(trifluoromethyl)-2-pyridinyl]oxy]quinazolin-4-one is sourced from PubChem (CID 58439452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).