ethyl 11-methyl-9-(trifluoromethyl)-1,2,4,5-tetrahydroazepino[4,5-b]quinoline-3-carboxylate

C18H19F3N2O2 — CID 54448460

IUPACethyl 11-methyl-9-(trifluoromethyl)-1,2,4,5-tetrahydroazepino[4,5-b]quinoline-3-carboxylate
SMILESCCOC(=O)N1CCc2nc3ccc(C(F)(F)F)cc3c(C)c2CC1
InChIInChI=1S/C18H19F3N2O2/c1-3-25-17(24)23-8-6-13-11(2)14-10-12(18(19,20)21)4-5-15(14)22-16(13)7-9-23/h4-5,10H,3,6-9H2,1-2H3
InChIKeyWTGDCAGMWWCNPS-UHFFFAOYSA-N
MW352.36 g/mol
LogP4.12
Rot. Bonds1

About ethyl 11-methyl-9-(trifluoromethyl)-1,2,4,5-tetrahydroazepino[4,5-b]quinoline-3-carboxylate

ethyl 11-methyl-9-(trifluoromethyl)-1,2,4,5-tetrahydroazepino[4,5-b]quinoline-3-carboxylate (PubChem CID 54448460) has the molecular formula C18H19F3N2O2 and a molecular weight of 352.36 g/mol. Its IUPAC name is ethyl 11-methyl-9-(trifluoromethyl)-1,2,4,5-tetrahydroazepino[4,5-b]quinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 11-methyl-9-(trifluoromethyl)-1,2,4,5-tetrahydroazepino[4,5-b]quinoline-3-carboxylate
PubChem CID54448460
Molecular FormulaC18H19F3N2O2
Molecular Weight352.36 g/mol
Exact Mass352.14
IUPAC Nameethyl 11-methyl-9-(trifluoromethyl)-1,2,4,5-tetrahydroazepino[4,5-b]quinoline-3-carboxylate
SMILESCCOC(=O)N1CCc2nc3ccc(C(F)(F)F)cc3c(C)c2CC1
InChIInChI=1S/C18H19F3N2O2/c1-3-25-17(24)23-8-6-13-11(2)14-10-12(18(19,20)21)4-5-15(14)22-16(13)7-9-23/h4-5,10H,3,6-9H2,1-2H3
InChIKeyWTGDCAGMWWCNPS-UHFFFAOYSA-N
XLogP4.12
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.36
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 11-methyl-9-(trifluoromethyl)-1,2,4,5-tetrahydroazepino[4,5-b]quinoline-3-carboxylate?
The IUPAC name of ethyl 11-methyl-9-(trifluoromethyl)-1,2,4,5-tetrahydroazepino[4,5-b]quinoline-3-carboxylate (CID 54448460) is ethyl 11-methyl-9-(trifluoromethyl)-1,2,4,5-tetrahydroazepino[4,5-b]quinoline-3-carboxylate.
What is the SMILES notation for ethyl 11-methyl-9-(trifluoromethyl)-1,2,4,5-tetrahydroazepino[4,5-b]quinoline-3-carboxylate?
The canonical SMILES for ethyl 11-methyl-9-(trifluoromethyl)-1,2,4,5-tetrahydroazepino[4,5-b]quinoline-3-carboxylate is CCOC(=O)N1CCc2nc3ccc(C(F)(F)F)cc3c(C)c2CC1.
What is the InChIKey of ethyl 11-methyl-9-(trifluoromethyl)-1,2,4,5-tetrahydroazepino[4,5-b]quinoline-3-carboxylate?
The InChIKey is WTGDCAGMWWCNPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3N2O2/c1-3-25-17(24)23-8-6-13-11(2)14-10-12(18(19,20)21)4-5-15(14)22-16(13)7-9-23/h4-5,10H,3,6-9H2,1-2H3.
What are the key properties of ethyl 11-methyl-9-(trifluoromethyl)-1,2,4,5-tetrahydroazepino[4,5-b]quinoline-3-carboxylate?
ethyl 11-methyl-9-(trifluoromethyl)-1,2,4,5-tetrahydroazepino[4,5-b]quinoline-3-carboxylate has a molecular weight of 352.36 g/mol, XLogP of 4.12, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 11-methyl-9-(trifluoromethyl)-1,2,4,5-tetrahydroazepino[4,5-b]quinoline-3-carboxylate is sourced from PubChem (CID 54448460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).