4-[4,4-dimethyl-7-(trifluoromethyl)-1,3-dihydroisoquinoline-2-carbonyl]-3-methyl-8-(oxan-4-yl)-1-oxa-8-azaspiro[4.5]dec-3-en-2-one

C27H33F3N2O4 — CID 70812518

IUPAC4-[4,4-dimethyl-7-(trifluoromethyl)-1,3-dihydroisoquinoline-2-carbonyl]-3-methyl-8-(oxan-4-yl)-1-oxa-8-azaspiro[4.5]dec-3-en-2-one
SMILESCC1=C(C(=O)N2Cc3cc(C(F)(F)F)ccc3C(C)(C)C2)C2(CCN(C3CCOCC3)CC2)OC1=O
InChIInChI=1S/C27H33F3N2O4/c1-17-22(26(36-24(17)34)8-10-31(11-9-26)20-6-12-35-13-7-20)23(33)32-15-18-14-19(27(28,29)30)4-5-21(18)25(2,3)16-32/h4-5,14,20H,6-13,15-16H2,1-3H3
InChIKeyUESLMSRRGLWSHW-UHFFFAOYSA-N
MW506.57 g/mol
LogP4.21
Rot. Bonds2

About 4-[4,4-dimethyl-7-(trifluoromethyl)-1,3-dihydroisoquinoline-2-carbonyl]-3-methyl-8-(oxan-4-yl)-1-oxa-8-azaspiro[4.5]dec-3-en-2-one

4-[4,4-dimethyl-7-(trifluoromethyl)-1,3-dihydroisoquinoline-2-carbonyl]-3-methyl-8-(oxan-4-yl)-1-oxa-8-azaspiro[4.5]dec-3-en-2-one (PubChem CID 70812518) has the molecular formula C27H33F3N2O4 and a molecular weight of 506.57 g/mol. Its IUPAC name is 4-[4,4-dimethyl-7-(trifluoromethyl)-1,3-dihydroisoquinoline-2-carbonyl]-3-methyl-8-(oxan-4-yl)-1-oxa-8-azaspiro[4.5]dec-3-en-2-one.

Molecular Properties

Compound Name4-[4,4-dimethyl-7-(trifluoromethyl)-1,3-dihydroisoquinoline-2-carbonyl]-3-methyl-8-(oxan-4-yl)-1-oxa-8-azaspiro[4.5]dec-3-en-2-one
PubChem CID70812518
Molecular FormulaC27H33F3N2O4
Molecular Weight506.57 g/mol
Exact Mass506.24
IUPAC Name4-[4,4-dimethyl-7-(trifluoromethyl)-1,3-dihydroisoquinoline-2-carbonyl]-3-methyl-8-(oxan-4-yl)-1-oxa-8-azaspiro[4.5]dec-3-en-2-one
SMILESCC1=C(C(=O)N2Cc3cc(C(F)(F)F)ccc3C(C)(C)C2)C2(CCN(C3CCOCC3)CC2)OC1=O
InChIInChI=1S/C27H33F3N2O4/c1-17-22(26(36-24(17)34)8-10-31(11-9-26)20-6-12-35-13-7-20)23(33)32-15-18-14-19(27(28,29)30)4-5-21(18)25(2,3)16-32/h4-5,14,20H,6-13,15-16H2,1-3H3
InChIKeyUESLMSRRGLWSHW-UHFFFAOYSA-N
XLogP4.21
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.57
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-[4,4-dimethyl-7-(trifluoromethyl)-1,3-dihydroisoquinoline-2-carbonyl]-3-methyl-8-(oxan-4-yl)-1-oxa-8-azaspiro[4.5]dec-3-en-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4,4-dimethyl-7-(trifluoromethyl)-1,3-dihydroisoquinoline-2-carbonyl]-3-methyl-8-(oxan-4-yl)-1-oxa-8-azaspiro[4.5]dec-3-en-2-one?
The IUPAC name of 4-[4,4-dimethyl-7-(trifluoromethyl)-1,3-dihydroisoquinoline-2-carbonyl]-3-methyl-8-(oxan-4-yl)-1-oxa-8-azaspiro[4.5]dec-3-en-2-one (CID 70812518) is 4-[4,4-dimethyl-7-(trifluoromethyl)-1,3-dihydroisoquinoline-2-carbonyl]-3-methyl-8-(oxan-4-yl)-1-oxa-8-azaspiro[4.5]dec-3-en-2-one.
What is the SMILES notation for 4-[4,4-dimethyl-7-(trifluoromethyl)-1,3-dihydroisoquinoline-2-carbonyl]-3-methyl-8-(oxan-4-yl)-1-oxa-8-azaspiro[4.5]dec-3-en-2-one?
The canonical SMILES for 4-[4,4-dimethyl-7-(trifluoromethyl)-1,3-dihydroisoquinoline-2-carbonyl]-3-methyl-8-(oxan-4-yl)-1-oxa-8-azaspiro[4.5]dec-3-en-2-one is CC1=C(C(=O)N2Cc3cc(C(F)(F)F)ccc3C(C)(C)C2)C2(CCN(C3CCOCC3)CC2)OC1=O.
What is the InChIKey of 4-[4,4-dimethyl-7-(trifluoromethyl)-1,3-dihydroisoquinoline-2-carbonyl]-3-methyl-8-(oxan-4-yl)-1-oxa-8-azaspiro[4.5]dec-3-en-2-one?
The InChIKey is UESLMSRRGLWSHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33F3N2O4/c1-17-22(26(36-24(17)34)8-10-31(11-9-26)20-6-12-35-13-7-20)23(33)32-15-18-14-19(27(28,29)30)4-5-21(18)25(2,3)16-32/h4-5,14,20H,6-13,15-16H2,1-3H3.
What are the key properties of 4-[4,4-dimethyl-7-(trifluoromethyl)-1,3-dihydroisoquinoline-2-carbonyl]-3-methyl-8-(oxan-4-yl)-1-oxa-8-azaspiro[4.5]dec-3-en-2-one?
4-[4,4-dimethyl-7-(trifluoromethyl)-1,3-dihydroisoquinoline-2-carbonyl]-3-methyl-8-(oxan-4-yl)-1-oxa-8-azaspiro[4.5]dec-3-en-2-one has a molecular weight of 506.57 g/mol, XLogP of 4.21, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4,4-dimethyl-7-(trifluoromethyl)-1,3-dihydroisoquinoline-2-carbonyl]-3-methyl-8-(oxan-4-yl)-1-oxa-8-azaspiro[4.5]dec-3-en-2-one is sourced from PubChem (CID 70812518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).