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

C25H31F3N2O4S — CID 70836531

IUPAC3-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
SMILESCC1C(=O)OC2(CCN(C3CCS(=O)CC3)CC2)C1C(=O)N1CCc2ccc(C(F)(F)F)cc2C1
InChIInChI=1S/C25H31F3N2O4S/c1-16-21(22(31)30-9-4-17-2-3-19(25(26,27)28)14-18(17)15-30)24(34-23(16)32)7-10-29(11-8-24)20-5-12-35(33)13-6-20/h2-3,14,16,20-21H,4-13,15H2,1H3
InChIKeyFLVYCTUXSORCBI-UHFFFAOYSA-N
MW512.59 g/mol
LogP3.14
Rot. Bonds2

About 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

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 (PubChem CID 70836531) has the molecular formula C25H31F3N2O4S and a molecular weight of 512.59 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-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
PubChem CID70836531
Molecular FormulaC25H31F3N2O4S
Molecular Weight512.59 g/mol
Exact Mass512.20
IUPAC Name3-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
SMILESCC1C(=O)OC2(CCN(C3CCS(=O)CC3)CC2)C1C(=O)N1CCc2ccc(C(F)(F)F)cc2C1
InChIInChI=1S/C25H31F3N2O4S/c1-16-21(22(31)30-9-4-17-2-3-19(25(26,27)28)14-18(17)15-30)24(34-23(16)32)7-10-29(11-8-24)20-5-12-35(33)13-6-20/h2-3,14,16,20-21H,4-13,15H2,1H3
InChIKeyFLVYCTUXSORCBI-UHFFFAOYSA-N
XLogP3.14
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.59
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1C(=O)OC2(CCN(C3CCS(=O)CC3)CC2)C1C(=O)N1CCc2ccc(C(F)(F)F)cc2C1.
What is the InChIKey of 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?
The InChIKey is FLVYCTUXSORCBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31F3N2O4S/c1-16-21(22(31)30-9-4-17-2-3-19(25(26,27)28)14-18(17)15-30)24(34-23(16)32)7-10-29(11-8-24)20-5-12-35(33)13-6-20/h2-3,14,16,20-21H,4-13,15H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 512.59 g/mol, XLogP of 3.14, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 70836531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).