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

C13H14FNO3S — CID 115099638

IUPAC8-fluoro-1,1-dioxospiro[2,5-dihydro-1λ6,5-benzothiazepine-3,1'-cyclopentane]-4-one
SMILESO=C1Nc2ccc(F)cc2S(=O)(=O)CC12CCCC2
InChIInChI=1S/C13H14FNO3S/c14-9-3-4-10-11(7-9)19(17,18)8-13(12(16)15-10)5-1-2-6-13/h3-4,7H,1-2,5-6,8H2,(H,15,16)
InChIKeyYKSWIZYTDQKMJV-UHFFFAOYSA-N
MW283.32 g/mol
LogP2.11
Rot. Bonds

About 8-fluoro-1,1-dioxospiro[2,5-dihydro-1λ6,5-benzothiazepine-3,1'-cyclopentane]-4-one

8-fluoro-1,1-dioxospiro[2,5-dihydro-1λ6,5-benzothiazepine-3,1'-cyclopentane]-4-one (PubChem CID 115099638) has the molecular formula C13H14FNO3S and a molecular weight of 283.32 g/mol. Its IUPAC name is 8-fluoro-1,1-dioxospiro[2,5-dihydro-1λ6,5-benzothiazepine-3,1'-cyclopentane]-4-one.

Molecular Properties

Compound Name8-fluoro-1,1-dioxospiro[2,5-dihydro-1λ6,5-benzothiazepine-3,1'-cyclopentane]-4-one
PubChem CID115099638
Molecular FormulaC13H14FNO3S
Molecular Weight283.32 g/mol
Exact Mass283.07
IUPAC Name8-fluoro-1,1-dioxospiro[2,5-dihydro-1λ6,5-benzothiazepine-3,1'-cyclopentane]-4-one
SMILESO=C1Nc2ccc(F)cc2S(=O)(=O)CC12CCCC2
InChIInChI=1S/C13H14FNO3S/c14-9-3-4-10-11(7-9)19(17,18)8-13(12(16)15-10)5-1-2-6-13/h3-4,7H,1-2,5-6,8H2,(H,15,16)
InChIKeyYKSWIZYTDQKMJV-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 8-fluoro-1,1-dioxospiro[2,5-dihydro-1λ6,5-benzothiazepine-3,1'-cyclopentane]-4-one with MolForge

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Related Compounds

8-bromo-1,1-dioxospiro[2,5-dihydro-1λ6,5-benzothiazepine-3,1'-cyclopropane]-4-one
CID 115098995
8-fluorospiro[4,5-dihydro-2H-1λ6,5-benzothiazepine-3,1'-cyclopentane] 1,1-dioxide
CID 115099644
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
6-fluoro-1,1-dioxospiro[2,5-dihydro-1λ6,5-benzothiazepine-3,1'-cyclopentane]-4-one
CID 115099527
6-fluorospiro[1H-indole-3,1'-cyclopentane]-2-one
CID 67232508
8-bromo-3,3-dimethyl-1,1-dioxo-2,5-dihydro-1λ6,5-benzothiazepin-4-one
CID 115098522
6-fluorospiro[1H-indole-3,1'-cyclohexane]-2-one
CID 69159711
8-(trifluoromethyl)spiro[2,5-dihydro-1,5-benzothiazepine-3,1'-cyclohexane]-4-one
CID 115099873
2-(7-fluoro-1,1,3-trioxo-4H-1λ6,2,4-benzothiadiazin-2-yl)acetic acid
CID 82093591
7-fluorospiro[4H-1,4-benzoxazine-2,1'-cyclobutane]-3-one
CID 115097478
5-fluorospiro[1H-indole-3,3'-pyrrolidine]-2-one
CID 83820003

Frequently Asked Questions

What is the IUPAC name of 8-fluoro-1,1-dioxospiro[2,5-dihydro-1λ6,5-benzothiazepine-3,1'-cyclopentane]-4-one?
The IUPAC name of 8-fluoro-1,1-dioxospiro[2,5-dihydro-1λ6,5-benzothiazepine-3,1'-cyclopentane]-4-one (CID 115099638) is 8-fluoro-1,1-dioxospiro[2,5-dihydro-1λ6,5-benzothiazepine-3,1'-cyclopentane]-4-one.
What is the SMILES notation for 8-fluoro-1,1-dioxospiro[2,5-dihydro-1λ6,5-benzothiazepine-3,1'-cyclopentane]-4-one?
The canonical SMILES for 8-fluoro-1,1-dioxospiro[2,5-dihydro-1λ6,5-benzothiazepine-3,1'-cyclopentane]-4-one is O=C1Nc2ccc(F)cc2S(=O)(=O)CC12CCCC2.
What is the InChIKey of 8-fluoro-1,1-dioxospiro[2,5-dihydro-1λ6,5-benzothiazepine-3,1'-cyclopentane]-4-one?
The InChIKey is YKSWIZYTDQKMJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FNO3S/c14-9-3-4-10-11(7-9)19(17,18)8-13(12(16)15-10)5-1-2-6-13/h3-4,7H,1-2,5-6,8H2,(H,15,16).
What are the key properties of 8-fluoro-1,1-dioxospiro[2,5-dihydro-1λ6,5-benzothiazepine-3,1'-cyclopentane]-4-one?
8-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 8-fluoro-1,1-dioxospiro[2,5-dihydro-1λ6,5-benzothiazepine-3,1'-cyclopentane]-4-one is sourced from PubChem (CID 115099638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).