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

C27H31F3N2O4 — CID 70812665

IUPAC3-methyl-8-(oxan-4-yl)-4-[7-(trifluoromethyl)spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-2-carbonyl]-1-oxa-8-azaspiro[4.5]dec-3-en-2-one
SMILESCC1=C(C(=O)N2Cc3cc(C(F)(F)F)ccc3C3(CC3)C2)C2(CCN(C3CCOCC3)CC2)OC1=O
InChIInChI=1S/C27H31F3N2O4/c1-17-22(26(36-24(17)34)8-10-31(11-9-26)20-4-12-35-13-5-20)23(33)32-15-18-14-19(27(28,29)30)2-3-21(18)25(16-32)6-7-25/h2-3,14,20H,4-13,15-16H2,1H3
InChIKeyKHDTWMUALDYJEL-UHFFFAOYSA-N
MW504.55 g/mol
LogP3.97
Rot. Bonds2

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

3-methyl-8-(oxan-4-yl)-4-[7-(trifluoromethyl)spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-2-carbonyl]-1-oxa-8-azaspiro[4.5]dec-3-en-2-one (PubChem CID 70812665) has the molecular formula C27H31F3N2O4 and a molecular weight of 504.55 g/mol. Its IUPAC name is 3-methyl-8-(oxan-4-yl)-4-[7-(trifluoromethyl)spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-2-carbonyl]-1-oxa-8-azaspiro[4.5]dec-3-en-2-one.

Molecular Properties

Compound Name3-methyl-8-(oxan-4-yl)-4-[7-(trifluoromethyl)spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-2-carbonyl]-1-oxa-8-azaspiro[4.5]dec-3-en-2-one
PubChem CID70812665
Molecular FormulaC27H31F3N2O4
Molecular Weight504.55 g/mol
Exact Mass504.22
IUPAC Name3-methyl-8-(oxan-4-yl)-4-[7-(trifluoromethyl)spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-2-carbonyl]-1-oxa-8-azaspiro[4.5]dec-3-en-2-one
SMILESCC1=C(C(=O)N2Cc3cc(C(F)(F)F)ccc3C3(CC3)C2)C2(CCN(C3CCOCC3)CC2)OC1=O
InChIInChI=1S/C27H31F3N2O4/c1-17-22(26(36-24(17)34)8-10-31(11-9-26)20-4-12-35-13-5-20)23(33)32-15-18-14-19(27(28,29)30)2-3-21(18)25(16-32)6-7-25/h2-3,14,20H,4-13,15-16H2,1H3
InChIKeyKHDTWMUALDYJEL-UHFFFAOYSA-N
XLogP3.97
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.55
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Related Compounds

3-methyl-4-[5-methyl-3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]-8-(oxan-4-yl)-1-oxa-8-azaspiro[4.5]dec-3-en-2-one
CID 70812637
3-methyl-8-propan-2-yl-4-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-1-oxa-8-azaspiro[4.5]dec-3-en-2-one
CID 66551234
8-acetyl-4-(4-cyclohexylpiperazine-1-carbonyl)-3-methyl-1-oxa-8-azaspiro[4.5]dec-3-en-2-one
CID 50757802
8-[(3S,4S)-3-methoxyoxan-4-yl]-3-methyl-4-[1-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethenyl]-1-oxa-8-azaspiro[4.5]dec-3-en-2-one
CID 88992222
5-methyl-1'-(oxan-4-yl)spiro[2-benzofuran-3,4'-piperidine]-1-one
CID 58089586
[8-(4-methoxycyclohexyl)-3-methyl-1-oxa-8-azaspiro[4.5]dec-3-en-4-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone
CID 123980381
3-methyl-8-(1-oxothian-4-yl)-4-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1-oxa-8-azaspiro[4.5]decan-2-one
CID 70836531
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
[(2S,5R)-2-cyclopropyl-5-[4-(4-fluoro-3-methylphenyl)piperidin-1-yl]oxan-2-yl]-[(4R)-4-hydroxy-4-methyl-7-(trifluoromethyl)-1,3-dihydroisoquinolin-2-yl]methanone
CID 134384213
4,4-dimethyl-7-(4-morpholin-4-ylpiperidin-1-yl)-N-[4-(trifluoromethyl)phenyl]-1,3-dihydroisoquinoline-2-carboxamide
CID 162731181
8-[1-(4-fluorophenyl)-2-methoxyethyl]-3-methyl-4-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]-1-oxa-8-azaspiro[4.5]dec-3-en-2-one
CID 70812486
[(2S,5R)-2-cyclopropyl-5-[4-(4-fluoro-3-methylphenyl)piperidin-1-yl]oxan-2-yl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 134384234

Frequently Asked Questions

What is the IUPAC name of 3-methyl-8-(oxan-4-yl)-4-[7-(trifluoromethyl)spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-2-carbonyl]-1-oxa-8-azaspiro[4.5]dec-3-en-2-one?
The IUPAC name of 3-methyl-8-(oxan-4-yl)-4-[7-(trifluoromethyl)spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-2-carbonyl]-1-oxa-8-azaspiro[4.5]dec-3-en-2-one (CID 70812665) is 3-methyl-8-(oxan-4-yl)-4-[7-(trifluoromethyl)spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-2-carbonyl]-1-oxa-8-azaspiro[4.5]dec-3-en-2-one.
What is the SMILES notation for 3-methyl-8-(oxan-4-yl)-4-[7-(trifluoromethyl)spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-2-carbonyl]-1-oxa-8-azaspiro[4.5]dec-3-en-2-one?
The canonical SMILES for 3-methyl-8-(oxan-4-yl)-4-[7-(trifluoromethyl)spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-2-carbonyl]-1-oxa-8-azaspiro[4.5]dec-3-en-2-one is CC1=C(C(=O)N2Cc3cc(C(F)(F)F)ccc3C3(CC3)C2)C2(CCN(C3CCOCC3)CC2)OC1=O.
What is the InChIKey of 3-methyl-8-(oxan-4-yl)-4-[7-(trifluoromethyl)spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-2-carbonyl]-1-oxa-8-azaspiro[4.5]dec-3-en-2-one?
The InChIKey is KHDTWMUALDYJEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F3N2O4/c1-17-22(26(36-24(17)34)8-10-31(11-9-26)20-4-12-35-13-5-20)23(33)32-15-18-14-19(27(28,29)30)2-3-21(18)25(16-32)6-7-25/h2-3,14,20H,4-13,15-16H2,1H3.
What are the key properties of 3-methyl-8-(oxan-4-yl)-4-[7-(trifluoromethyl)spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-2-carbonyl]-1-oxa-8-azaspiro[4.5]dec-3-en-2-one?
3-methyl-8-(oxan-4-yl)-4-[7-(trifluoromethyl)spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-2-carbonyl]-1-oxa-8-azaspiro[4.5]dec-3-en-2-one has a molecular weight of 504.55 g/mol, XLogP of 3.97, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-8-(oxan-4-yl)-4-[7-(trifluoromethyl)spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-2-carbonyl]-1-oxa-8-azaspiro[4.5]dec-3-en-2-one is sourced from PubChem (CID 70812665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).