1-[8-(7,8-difluoro-3,4-dihydro-1H-isoquinoline-2-carbonyl)-5,5-dioxo-5λ6-thia-2-azaspiro[3.4]octan-2-yl]ethanone

C18H20F2N2O4S — CID 167860489

IUPAC1-[8-(7,8-difluoro-3,4-dihydro-1H-isoquinoline-2-carbonyl)-5,5-dioxo-5λ6-thia-2-azaspiro[3.4]octan-2-yl]ethanone
SMILESCC(=O)N1CC2(C1)C(C(=O)N1CCc3ccc(F)c(F)c3C1)CCS2(=O)=O
InChIInChI=1S/C18H20F2N2O4S/c1-11(23)22-9-18(10-22)14(5-7-27(18,25)26)17(24)21-6-4-12-2-3-15(19)16(20)13(12)8-21/h2-3,14H,4-10H2,1H3
InChIKeyRGOPGAQFLMDGQC-UHFFFAOYSA-N
MW398.43 g/mol
LogP0.89
Rot. Bonds1

About 1-[8-(7,8-difluoro-3,4-dihydro-1H-isoquinoline-2-carbonyl)-5,5-dioxo-5λ6-thia-2-azaspiro[3.4]octan-2-yl]ethanone

1-[8-(7,8-difluoro-3,4-dihydro-1H-isoquinoline-2-carbonyl)-5,5-dioxo-5λ6-thia-2-azaspiro[3.4]octan-2-yl]ethanone (PubChem CID 167860489) has the molecular formula C18H20F2N2O4S and a molecular weight of 398.43 g/mol. Its IUPAC name is 1-[8-(7,8-difluoro-3,4-dihydro-1H-isoquinoline-2-carbonyl)-5,5-dioxo-5λ6-thia-2-azaspiro[3.4]octan-2-yl]ethanone.

Molecular Properties

Compound Name1-[8-(7,8-difluoro-3,4-dihydro-1H-isoquinoline-2-carbonyl)-5,5-dioxo-5λ6-thia-2-azaspiro[3.4]octan-2-yl]ethanone
PubChem CID167860489
Molecular FormulaC18H20F2N2O4S
Molecular Weight398.43 g/mol
Exact Mass398.11
IUPAC Name1-[8-(7,8-difluoro-3,4-dihydro-1H-isoquinoline-2-carbonyl)-5,5-dioxo-5λ6-thia-2-azaspiro[3.4]octan-2-yl]ethanone
SMILESCC(=O)N1CC2(C1)C(C(=O)N1CCc3ccc(F)c(F)c3C1)CCS2(=O)=O
InChIInChI=1S/C18H20F2N2O4S/c1-11(23)22-9-18(10-22)14(5-7-27(18,25)26)17(24)21-6-4-12-2-3-15(19)16(20)13(12)8-21/h2-3,14H,4-10H2,1H3
InChIKeyRGOPGAQFLMDGQC-UHFFFAOYSA-N
XLogP0.89
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.43
LogP ≤ 50.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[8-(7,8-difluoro-3,4-dihydro-1H-isoquinoline-2-carbonyl)-5,5-dioxo-5λ6-thia-2-azaspiro[3.4]octan-2-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[8-(7,8-difluoro-3,4-dihydro-1H-isoquinoline-2-carbonyl)-5,5-dioxo-5λ6-thia-2-azaspiro[3.4]octan-2-yl]ethanone?
The IUPAC name of 1-[8-(7,8-difluoro-3,4-dihydro-1H-isoquinoline-2-carbonyl)-5,5-dioxo-5λ6-thia-2-azaspiro[3.4]octan-2-yl]ethanone (CID 167860489) is 1-[8-(7,8-difluoro-3,4-dihydro-1H-isoquinoline-2-carbonyl)-5,5-dioxo-5λ6-thia-2-azaspiro[3.4]octan-2-yl]ethanone.
What is the SMILES notation for 1-[8-(7,8-difluoro-3,4-dihydro-1H-isoquinoline-2-carbonyl)-5,5-dioxo-5λ6-thia-2-azaspiro[3.4]octan-2-yl]ethanone?
The canonical SMILES for 1-[8-(7,8-difluoro-3,4-dihydro-1H-isoquinoline-2-carbonyl)-5,5-dioxo-5λ6-thia-2-azaspiro[3.4]octan-2-yl]ethanone is CC(=O)N1CC2(C1)C(C(=O)N1CCc3ccc(F)c(F)c3C1)CCS2(=O)=O.
What is the InChIKey of 1-[8-(7,8-difluoro-3,4-dihydro-1H-isoquinoline-2-carbonyl)-5,5-dioxo-5λ6-thia-2-azaspiro[3.4]octan-2-yl]ethanone?
The InChIKey is RGOPGAQFLMDGQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F2N2O4S/c1-11(23)22-9-18(10-22)14(5-7-27(18,25)26)17(24)21-6-4-12-2-3-15(19)16(20)13(12)8-21/h2-3,14H,4-10H2,1H3.
What are the key properties of 1-[8-(7,8-difluoro-3,4-dihydro-1H-isoquinoline-2-carbonyl)-5,5-dioxo-5λ6-thia-2-azaspiro[3.4]octan-2-yl]ethanone?
1-[8-(7,8-difluoro-3,4-dihydro-1H-isoquinoline-2-carbonyl)-5,5-dioxo-5λ6-thia-2-azaspiro[3.4]octan-2-yl]ethanone has a molecular weight of 398.43 g/mol, XLogP of 0.89, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[8-(7,8-difluoro-3,4-dihydro-1H-isoquinoline-2-carbonyl)-5,5-dioxo-5λ6-thia-2-azaspiro[3.4]octan-2-yl]ethanone is sourced from PubChem (CID 167860489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).