6-fluoro-1,1-dioxospiro[2,5-dihydro-1λ6,5-benzothiazepine-3,1'-cyclopentane]-4-one

C13H14FNO3S — CID 115099527

IUPAC6-fluoro-1,1-dioxospiro[2,5-dihydro-1λ6,5-benzothiazepine-3,1'-cyclopentane]-4-one
SMILESO=C1Nc2c(F)cccc2S(=O)(=O)CC12CCCC2
InChIInChI=1S/C13H14FNO3S/c14-9-4-3-5-10-11(9)15-12(16)13(6-1-2-7-13)8-19(10,17)18/h3-5H,1-2,6-8H2,(H,15,16)
InChIKeyNFSWAQGGEWCDNA-UHFFFAOYSA-N
MW283.32 g/mol
LogP2.11
Rot. Bonds

About 6-fluoro-1,1-dioxospiro[2,5-dihydro-1λ6,5-benzothiazepine-3,1'-cyclopentane]-4-one

6-fluoro-1,1-dioxospiro[2,5-dihydro-1λ6,5-benzothiazepine-3,1'-cyclopentane]-4-one (PubChem CID 115099527) has the molecular formula C13H14FNO3S and a molecular weight of 283.32 g/mol. Its IUPAC name is 6-fluoro-1,1-dioxospiro[2,5-dihydro-1λ6,5-benzothiazepine-3,1'-cyclopentane]-4-one.

Molecular Properties

Compound Name6-fluoro-1,1-dioxospiro[2,5-dihydro-1λ6,5-benzothiazepine-3,1'-cyclopentane]-4-one
PubChem CID115099527
Molecular FormulaC13H14FNO3S
Molecular Weight283.32 g/mol
Exact Mass283.07
IUPAC Name6-fluoro-1,1-dioxospiro[2,5-dihydro-1λ6,5-benzothiazepine-3,1'-cyclopentane]-4-one
SMILESO=C1Nc2c(F)cccc2S(=O)(=O)CC12CCCC2
InChIInChI=1S/C13H14FNO3S/c14-9-4-3-5-10-11(9)15-12(16)13(6-1-2-7-13)8-19(10,17)18/h3-5H,1-2,6-8H2,(H,15,16)
InChIKeyNFSWAQGGEWCDNA-UHFFFAOYSA-N
XLogP2.11
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.32
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 6-fluoro-1,1-dioxospiro[2,5-dihydro-1λ6,5-benzothiazepine-3,1'-cyclopentane]-4-one with MolForge

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Related Compounds

8-fluoro-1,1-dioxospiro[2,5-dihydro-1λ6,5-benzothiazepine-3,1'-cyclopentane]-4-one
CID 115099638
7-chloro-1,1-dioxospiro[2,5-dihydro-1λ6,5-benzothiazepine-3,1'-cyclobutane]-4-one
CID 115099346
7-methyl-1,1-dioxospiro[2,5-dihydro-1λ6,5-benzothiazepine-3,1'-cyclobutane]-4-one
CID 115099344
5-fluoro-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazine-3-carbonitrile
CID 84625027
6-fluoro-3,3-dimethyl-2,5-dihydro-1,5-benzothiazepin-4-one
CID 115098386
8-bromo-1,1-dioxospiro[2,5-dihydro-1λ6,5-benzothiazepine-3,1'-cyclopropane]-4-one
CID 115098995
5-fluoro-3-methyl-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
CID 70334142
3-ethyl-5-fluoro-3,4-dihydro-2H-1λ6,4-benzothiazine 1,1-dioxide
CID 84625811
(5-fluoro-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazin-3-yl)methanamine
CID 84625983
7-fluorospiro[1H-indole-3,4'-piperidine]-2-one
CID 84623509
4-ethyl-8-fluorospiro[1H-quinoxaline-3,1'-cyclohexane]-2-one
CID 115098036
8-fluorospiro[4H-1,4-benzothiazine-2,1'-cyclopentane]-3-one
CID 115097593

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-1,1-dioxospiro[2,5-dihydro-1λ6,5-benzothiazepine-3,1'-cyclopentane]-4-one?
The IUPAC name of 6-fluoro-1,1-dioxospiro[2,5-dihydro-1λ6,5-benzothiazepine-3,1'-cyclopentane]-4-one (CID 115099527) is 6-fluoro-1,1-dioxospiro[2,5-dihydro-1λ6,5-benzothiazepine-3,1'-cyclopentane]-4-one.
What is the SMILES notation for 6-fluoro-1,1-dioxospiro[2,5-dihydro-1λ6,5-benzothiazepine-3,1'-cyclopentane]-4-one?
The canonical SMILES for 6-fluoro-1,1-dioxospiro[2,5-dihydro-1λ6,5-benzothiazepine-3,1'-cyclopentane]-4-one is O=C1Nc2c(F)cccc2S(=O)(=O)CC12CCCC2.
What is the InChIKey of 6-fluoro-1,1-dioxospiro[2,5-dihydro-1λ6,5-benzothiazepine-3,1'-cyclopentane]-4-one?
The InChIKey is NFSWAQGGEWCDNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FNO3S/c14-9-4-3-5-10-11(9)15-12(16)13(6-1-2-7-13)8-19(10,17)18/h3-5H,1-2,6-8H2,(H,15,16).
What are the key properties of 6-fluoro-1,1-dioxospiro[2,5-dihydro-1λ6,5-benzothiazepine-3,1'-cyclopentane]-4-one?
6-fluoro-1,1-dioxospiro[2,5-dihydro-1λ6,5-benzothiazepine-3,1'-cyclopentane]-4-one has a molecular weight of 283.32 g/mol, XLogP of 2.11, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-1,1-dioxospiro[2,5-dihydro-1λ6,5-benzothiazepine-3,1'-cyclopentane]-4-one is sourced from PubChem (CID 115099527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).