8-methoxy-3,5,5-trimethyl-2-(2,2,2-trifluoroethylamino)-6H-benzo[h]quinazolin-4-one

C18H20F3N3O2 — CID 126640071

IUPAC8-methoxy-3,5,5-trimethyl-2-(2,2,2-trifluoroethylamino)-6H-benzo[h]quinazolin-4-one
SMILESCOc1ccc2c(c1)CC(C)(C)c1c-2nc(NCC(F)(F)F)n(C)c1=O
InChIInChI=1S/C18H20F3N3O2/c1-17(2)8-10-7-11(26-4)5-6-12(10)14-13(17)15(25)24(3)16(23-14)22-9-18(19,20)21/h5-7H,8-9H2,1-4H3,(H,22,23)
InChIKeyMIWAJQNPTGHRRJ-UHFFFAOYSA-N
MW367.37 g/mol
LogP3.26
Rot. Bonds3

About 8-methoxy-3,5,5-trimethyl-2-(2,2,2-trifluoroethylamino)-6H-benzo[h]quinazolin-4-one

8-methoxy-3,5,5-trimethyl-2-(2,2,2-trifluoroethylamino)-6H-benzo[h]quinazolin-4-one (PubChem CID 126640071) has the molecular formula C18H20F3N3O2 and a molecular weight of 367.37 g/mol. Its IUPAC name is 8-methoxy-3,5,5-trimethyl-2-(2,2,2-trifluoroethylamino)-6H-benzo[h]quinazolin-4-one.

Molecular Properties

Compound Name8-methoxy-3,5,5-trimethyl-2-(2,2,2-trifluoroethylamino)-6H-benzo[h]quinazolin-4-one
PubChem CID126640071
Molecular FormulaC18H20F3N3O2
Molecular Weight367.37 g/mol
Exact Mass367.15
IUPAC Name8-methoxy-3,5,5-trimethyl-2-(2,2,2-trifluoroethylamino)-6H-benzo[h]quinazolin-4-one
SMILESCOc1ccc2c(c1)CC(C)(C)c1c-2nc(NCC(F)(F)F)n(C)c1=O
InChIInChI=1S/C18H20F3N3O2/c1-17(2)8-10-7-11(26-4)5-6-12(10)14-13(17)15(25)24(3)16(23-14)22-9-18(19,20)21/h5-7H,8-9H2,1-4H3,(H,22,23)
InChIKeyMIWAJQNPTGHRRJ-UHFFFAOYSA-N
XLogP3.26
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.37
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-methoxy-3,5,5-trimethyl-2-(2,2,2-trifluoroethylamino)-6H-benzo[h]quinazolin-4-one?
The IUPAC name of 8-methoxy-3,5,5-trimethyl-2-(2,2,2-trifluoroethylamino)-6H-benzo[h]quinazolin-4-one (CID 126640071) is 8-methoxy-3,5,5-trimethyl-2-(2,2,2-trifluoroethylamino)-6H-benzo[h]quinazolin-4-one.
What is the SMILES notation for 8-methoxy-3,5,5-trimethyl-2-(2,2,2-trifluoroethylamino)-6H-benzo[h]quinazolin-4-one?
The canonical SMILES for 8-methoxy-3,5,5-trimethyl-2-(2,2,2-trifluoroethylamino)-6H-benzo[h]quinazolin-4-one is COc1ccc2c(c1)CC(C)(C)c1c-2nc(NCC(F)(F)F)n(C)c1=O.
What is the InChIKey of 8-methoxy-3,5,5-trimethyl-2-(2,2,2-trifluoroethylamino)-6H-benzo[h]quinazolin-4-one?
The InChIKey is MIWAJQNPTGHRRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F3N3O2/c1-17(2)8-10-7-11(26-4)5-6-12(10)14-13(17)15(25)24(3)16(23-14)22-9-18(19,20)21/h5-7H,8-9H2,1-4H3,(H,22,23).
What are the key properties of 8-methoxy-3,5,5-trimethyl-2-(2,2,2-trifluoroethylamino)-6H-benzo[h]quinazolin-4-one?
8-methoxy-3,5,5-trimethyl-2-(2,2,2-trifluoroethylamino)-6H-benzo[h]quinazolin-4-one has a molecular weight of 367.37 g/mol, XLogP of 3.26, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methoxy-3,5,5-trimethyl-2-(2,2,2-trifluoroethylamino)-6H-benzo[h]quinazolin-4-one is sourced from PubChem (CID 126640071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).