N-[[8-(1-ethoxyisoquinoline-5-carbonyl)-3,4-dihydro-2H-chromen-4-yl]methyl]-2,2,2-trifluoroacetamide

C24H21F3N2O4 — CID 118326256

IUPACN-[[8-(1-ethoxyisoquinoline-5-carbonyl)-3,4-dihydro-2H-chromen-4-yl]methyl]-2,2,2-trifluoroacetamide
SMILESCCOc1nccc2c(C(=O)c3cccc4c3OCCC4CNC(=O)C(F)(F)F)cccc12
InChIInChI=1S/C24H21F3N2O4/c1-2-32-22-18-7-4-6-17(16(18)9-11-28-22)20(30)19-8-3-5-15-14(10-12-33-21(15)19)13-29-23(31)24(25,26)27/h3-9,11,14H,2,10,12-13H2,1H3,(H,29,31)
InChIKeyOETXGAGWTAMLTR-UHFFFAOYSA-N
MW458.44 g/mol
LogP4.41
Rot. Bonds6

About N-[[8-(1-ethoxyisoquinoline-5-carbonyl)-3,4-dihydro-2H-chromen-4-yl]methyl]-2,2,2-trifluoroacetamide

N-[[8-(1-ethoxyisoquinoline-5-carbonyl)-3,4-dihydro-2H-chromen-4-yl]methyl]-2,2,2-trifluoroacetamide (PubChem CID 118326256) has the molecular formula C24H21F3N2O4 and a molecular weight of 458.44 g/mol. Its IUPAC name is N-[[8-(1-ethoxyisoquinoline-5-carbonyl)-3,4-dihydro-2H-chromen-4-yl]methyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[[8-(1-ethoxyisoquinoline-5-carbonyl)-3,4-dihydro-2H-chromen-4-yl]methyl]-2,2,2-trifluoroacetamide
PubChem CID118326256
Molecular FormulaC24H21F3N2O4
Molecular Weight458.44 g/mol
Exact Mass458.15
IUPAC NameN-[[8-(1-ethoxyisoquinoline-5-carbonyl)-3,4-dihydro-2H-chromen-4-yl]methyl]-2,2,2-trifluoroacetamide
SMILESCCOc1nccc2c(C(=O)c3cccc4c3OCCC4CNC(=O)C(F)(F)F)cccc12
InChIInChI=1S/C24H21F3N2O4/c1-2-32-22-18-7-4-6-17(16(18)9-11-28-22)20(30)19-8-3-5-15-14(10-12-33-21(15)19)13-29-23(31)24(25,26)27/h3-9,11,14H,2,10,12-13H2,1H3,(H,29,31)
InChIKeyOETXGAGWTAMLTR-UHFFFAOYSA-N
XLogP4.41
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.44
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[8-(1-ethoxyisoquinoline-5-carbonyl)-3,4-dihydro-2H-chromen-4-yl]methyl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[[8-(1-ethoxyisoquinoline-5-carbonyl)-3,4-dihydro-2H-chromen-4-yl]methyl]-2,2,2-trifluoroacetamide (CID 118326256) is N-[[8-(1-ethoxyisoquinoline-5-carbonyl)-3,4-dihydro-2H-chromen-4-yl]methyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[[8-(1-ethoxyisoquinoline-5-carbonyl)-3,4-dihydro-2H-chromen-4-yl]methyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[[8-(1-ethoxyisoquinoline-5-carbonyl)-3,4-dihydro-2H-chromen-4-yl]methyl]-2,2,2-trifluoroacetamide is CCOc1nccc2c(C(=O)c3cccc4c3OCCC4CNC(=O)C(F)(F)F)cccc12.
What is the InChIKey of N-[[8-(1-ethoxyisoquinoline-5-carbonyl)-3,4-dihydro-2H-chromen-4-yl]methyl]-2,2,2-trifluoroacetamide?
The InChIKey is OETXGAGWTAMLTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F3N2O4/c1-2-32-22-18-7-4-6-17(16(18)9-11-28-22)20(30)19-8-3-5-15-14(10-12-33-21(15)19)13-29-23(31)24(25,26)27/h3-9,11,14H,2,10,12-13H2,1H3,(H,29,31).
What are the key properties of N-[[8-(1-ethoxyisoquinoline-5-carbonyl)-3,4-dihydro-2H-chromen-4-yl]methyl]-2,2,2-trifluoroacetamide?
N-[[8-(1-ethoxyisoquinoline-5-carbonyl)-3,4-dihydro-2H-chromen-4-yl]methyl]-2,2,2-trifluoroacetamide has a molecular weight of 458.44 g/mol, XLogP of 4.41, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[8-(1-ethoxyisoquinoline-5-carbonyl)-3,4-dihydro-2H-chromen-4-yl]methyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 118326256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).