8-ethyl-3-methyl-4-[8-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1-oxa-8-azaspiro[4.5]dec-3-en-2-one

C22H25F3N2O3 — CID 66549995

IUPAC8-ethyl-3-methyl-4-[8-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1-oxa-8-azaspiro[4.5]dec-3-en-2-one
SMILESCCN1CCC2(CC1)OC(=O)C(C)=C2C(=O)N1CCc2cccc(C(F)(F)F)c2C1
InChIInChI=1S/C22H25F3N2O3/c1-3-26-11-8-21(9-12-26)18(14(2)20(29)30-21)19(28)27-10-7-15-5-4-6-17(16(15)13-27)22(23,24)25/h4-6H,3,7-13H2,1-2H3
InChIKeyPCEGDYBIUZWJKN-UHFFFAOYSA-N
MW422.45 g/mol
LogP3.32
Rot. Bonds2

About 8-ethyl-3-methyl-4-[8-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1-oxa-8-azaspiro[4.5]dec-3-en-2-one

8-ethyl-3-methyl-4-[8-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1-oxa-8-azaspiro[4.5]dec-3-en-2-one (PubChem CID 66549995) has the molecular formula C22H25F3N2O3 and a molecular weight of 422.45 g/mol. Its IUPAC name is 8-ethyl-3-methyl-4-[8-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1-oxa-8-azaspiro[4.5]dec-3-en-2-one.

Molecular Properties

Compound Name8-ethyl-3-methyl-4-[8-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1-oxa-8-azaspiro[4.5]dec-3-en-2-one
PubChem CID66549995
Molecular FormulaC22H25F3N2O3
Molecular Weight422.45 g/mol
Exact Mass422.18
IUPAC Name8-ethyl-3-methyl-4-[8-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1-oxa-8-azaspiro[4.5]dec-3-en-2-one
SMILESCCN1CCC2(CC1)OC(=O)C(C)=C2C(=O)N1CCc2cccc(C(F)(F)F)c2C1
InChIInChI=1S/C22H25F3N2O3/c1-3-26-11-8-21(9-12-26)18(14(2)20(29)30-21)19(28)27-10-7-15-5-4-6-17(16(15)13-27)22(23,24)25/h4-6H,3,7-13H2,1-2H3
InChIKeyPCEGDYBIUZWJKN-UHFFFAOYSA-N
XLogP3.32
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.45
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-ethyl-3-methyl-4-[8-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1-oxa-8-azaspiro[4.5]dec-3-en-2-one?
The IUPAC name of 8-ethyl-3-methyl-4-[8-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1-oxa-8-azaspiro[4.5]dec-3-en-2-one (CID 66549995) is 8-ethyl-3-methyl-4-[8-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1-oxa-8-azaspiro[4.5]dec-3-en-2-one.
What is the SMILES notation for 8-ethyl-3-methyl-4-[8-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1-oxa-8-azaspiro[4.5]dec-3-en-2-one?
The canonical SMILES for 8-ethyl-3-methyl-4-[8-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1-oxa-8-azaspiro[4.5]dec-3-en-2-one is CCN1CCC2(CC1)OC(=O)C(C)=C2C(=O)N1CCc2cccc(C(F)(F)F)c2C1.
What is the InChIKey of 8-ethyl-3-methyl-4-[8-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1-oxa-8-azaspiro[4.5]dec-3-en-2-one?
The InChIKey is PCEGDYBIUZWJKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F3N2O3/c1-3-26-11-8-21(9-12-26)18(14(2)20(29)30-21)19(28)27-10-7-15-5-4-6-17(16(15)13-27)22(23,24)25/h4-6H,3,7-13H2,1-2H3.
What are the key properties of 8-ethyl-3-methyl-4-[8-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1-oxa-8-azaspiro[4.5]dec-3-en-2-one?
8-ethyl-3-methyl-4-[8-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1-oxa-8-azaspiro[4.5]dec-3-en-2-one has a molecular weight of 422.45 g/mol, XLogP of 3.32, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-ethyl-3-methyl-4-[8-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1-oxa-8-azaspiro[4.5]dec-3-en-2-one is sourced from PubChem (CID 66549995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).