methyl (7S)-3-benzyl-7-methyl-2-(trifluoromethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate

C21H20F3N3O2 — CID 154593759

IUPACmethyl (7S)-3-benzyl-7-methyl-2-(trifluoromethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate
SMILESCOC(=O)N1c2ccc3c(nc(C(F)(F)F)n3Cc3ccccc3)c2CC[C@@H]1C
InChIInChI=1S/C21H20F3N3O2/c1-13-8-9-15-16(27(13)20(28)29-2)10-11-17-18(15)25-19(21(22,23)24)26(17)12-14-6-4-3-5-7-14/h3-7,10-11,13H,8-9,12H2,1-2H3/t13-/m0/s1
InChIKeyPTIPQJXMZDEAJJ-ZDUSSCGKSA-N
MW403.40 g/mol
LogP5.01
Rot. Bonds2

About methyl (7S)-3-benzyl-7-methyl-2-(trifluoromethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate

methyl (7S)-3-benzyl-7-methyl-2-(trifluoromethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate (PubChem CID 154593759) has the molecular formula C21H20F3N3O2 and a molecular weight of 403.40 g/mol. Its IUPAC name is methyl (7S)-3-benzyl-7-methyl-2-(trifluoromethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate.

Molecular Properties

Compound Namemethyl (7S)-3-benzyl-7-methyl-2-(trifluoromethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate
PubChem CID154593759
Molecular FormulaC21H20F3N3O2
Molecular Weight403.40 g/mol
Exact Mass403.15
IUPAC Namemethyl (7S)-3-benzyl-7-methyl-2-(trifluoromethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate
SMILESCOC(=O)N1c2ccc3c(nc(C(F)(F)F)n3Cc3ccccc3)c2CC[C@@H]1C
InChIInChI=1S/C21H20F3N3O2/c1-13-8-9-15-16(27(13)20(28)29-2)10-11-17-18(15)25-19(21(22,23)24)26(17)12-14-6-4-3-5-7-14/h3-7,10-11,13H,8-9,12H2,1-2H3/t13-/m0/s1
InChIKeyPTIPQJXMZDEAJJ-ZDUSSCGKSA-N
XLogP5.01
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.40
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (7S)-3-benzyl-7-methyl-2-(trifluoromethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate?
The IUPAC name of methyl (7S)-3-benzyl-7-methyl-2-(trifluoromethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate (CID 154593759) is methyl (7S)-3-benzyl-7-methyl-2-(trifluoromethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate.
What is the SMILES notation for methyl (7S)-3-benzyl-7-methyl-2-(trifluoromethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate?
The canonical SMILES for methyl (7S)-3-benzyl-7-methyl-2-(trifluoromethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate is COC(=O)N1c2ccc3c(nc(C(F)(F)F)n3Cc3ccccc3)c2CC[C@@H]1C.
What is the InChIKey of methyl (7S)-3-benzyl-7-methyl-2-(trifluoromethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate?
The InChIKey is PTIPQJXMZDEAJJ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H20F3N3O2/c1-13-8-9-15-16(27(13)20(28)29-2)10-11-17-18(15)25-19(21(22,23)24)26(17)12-14-6-4-3-5-7-14/h3-7,10-11,13H,8-9,12H2,1-2H3/t13-/m0/s1.
What are the key properties of methyl (7S)-3-benzyl-7-methyl-2-(trifluoromethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate?
methyl (7S)-3-benzyl-7-methyl-2-(trifluoromethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate has a molecular weight of 403.40 g/mol, XLogP of 5.01, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (7S)-3-benzyl-7-methyl-2-(trifluoromethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate is sourced from PubChem (CID 154593759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).