8-methoxy-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-7-(oxolan-3-yloxy)-2,3-dihydro-1H-imidazo[1,2-a]quinazolin-5-imine

C25H27F3N4O3 — CID 166476482

IUPAC8-methoxy-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-7-(oxolan-3-yloxy)-2,3-dihydro-1H-imidazo[1,2-a]quinazolin-5-imine
SMILESCOc1cc2c(cc1OC1CCOC1)/c(=N/[C@H](C)c1cccc(C(F)(F)F)c1C)nc1n2CCN1
InChIInChI=1S/C25H27F3N4O3/c1-14-17(5-4-6-19(14)25(26,27)28)15(2)30-23-18-11-22(35-16-7-10-34-13-16)21(33-3)12-20(18)32-9-8-29-24(32)31-23/h4-6,11-12,15-16H,7-10,13H2,1-3H3,(H,29,30,31)/t15-,16?/m1/s1
InChIKeyWIXBZKTZSWQFKV-AAFJCEBUSA-N
MW488.51 g/mol
LogP4.63
Rot. Bonds5

About 8-methoxy-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-7-(oxolan-3-yloxy)-2,3-dihydro-1H-imidazo[1,2-a]quinazolin-5-imine

8-methoxy-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-7-(oxolan-3-yloxy)-2,3-dihydro-1H-imidazo[1,2-a]quinazolin-5-imine (PubChem CID 166476482) has the molecular formula C25H27F3N4O3 and a molecular weight of 488.51 g/mol. Its IUPAC name is 8-methoxy-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-7-(oxolan-3-yloxy)-2,3-dihydro-1H-imidazo[1,2-a]quinazolin-5-imine.

Molecular Properties

Compound Name8-methoxy-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-7-(oxolan-3-yloxy)-2,3-dihydro-1H-imidazo[1,2-a]quinazolin-5-imine
PubChem CID166476482
Molecular FormulaC25H27F3N4O3
Molecular Weight488.51 g/mol
Exact Mass488.20
IUPAC Name8-methoxy-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-7-(oxolan-3-yloxy)-2,3-dihydro-1H-imidazo[1,2-a]quinazolin-5-imine
SMILESCOc1cc2c(cc1OC1CCOC1)/c(=N/[C@H](C)c1cccc(C(F)(F)F)c1C)nc1n2CCN1
InChIInChI=1S/C25H27F3N4O3/c1-14-17(5-4-6-19(14)25(26,27)28)15(2)30-23-18-11-22(35-16-7-10-34-13-16)21(33-3)12-20(18)32-9-8-29-24(32)31-23/h4-6,11-12,15-16H,7-10,13H2,1-3H3,(H,29,30,31)/t15-,16?/m1/s1
InChIKeyWIXBZKTZSWQFKV-AAFJCEBUSA-N
XLogP4.63
TPSA69.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.51
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-methoxy-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-7-(oxolan-3-yloxy)-2,3-dihydro-1H-imidazo[1,2-a]quinazolin-5-imine?
The IUPAC name of 8-methoxy-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-7-(oxolan-3-yloxy)-2,3-dihydro-1H-imidazo[1,2-a]quinazolin-5-imine (CID 166476482) is 8-methoxy-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-7-(oxolan-3-yloxy)-2,3-dihydro-1H-imidazo[1,2-a]quinazolin-5-imine.
What is the SMILES notation for 8-methoxy-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-7-(oxolan-3-yloxy)-2,3-dihydro-1H-imidazo[1,2-a]quinazolin-5-imine?
The canonical SMILES for 8-methoxy-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-7-(oxolan-3-yloxy)-2,3-dihydro-1H-imidazo[1,2-a]quinazolin-5-imine is COc1cc2c(cc1OC1CCOC1)/c(=N/[C@H](C)c1cccc(C(F)(F)F)c1C)nc1n2CCN1.
What is the InChIKey of 8-methoxy-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-7-(oxolan-3-yloxy)-2,3-dihydro-1H-imidazo[1,2-a]quinazolin-5-imine?
The InChIKey is WIXBZKTZSWQFKV-AAFJCEBUSA-N. The full InChI is InChI=1S/C25H27F3N4O3/c1-14-17(5-4-6-19(14)25(26,27)28)15(2)30-23-18-11-22(35-16-7-10-34-13-16)21(33-3)12-20(18)32-9-8-29-24(32)31-23/h4-6,11-12,15-16H,7-10,13H2,1-3H3,(H,29,30,31)/t15-,16?/m1/s1.
What are the key properties of 8-methoxy-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-7-(oxolan-3-yloxy)-2,3-dihydro-1H-imidazo[1,2-a]quinazolin-5-imine?
8-methoxy-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-7-(oxolan-3-yloxy)-2,3-dihydro-1H-imidazo[1,2-a]quinazolin-5-imine has a molecular weight of 488.51 g/mol, XLogP of 4.63, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methoxy-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-7-(oxolan-3-yloxy)-2,3-dihydro-1H-imidazo[1,2-a]quinazolin-5-imine is sourced from PubChem (CID 166476482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).