8-fluorospiro[4,5-dihydro-2H-1λ6,5-benzothiazepine-3,1'-cyclopentane] 1,1-dioxide

C13H16FNO2S — CID 115099644

IUPAC8-fluorospiro[4,5-dihydro-2H-1λ6,5-benzothiazepine-3,1'-cyclopentane] 1,1-dioxide
SMILESO=S1(=O)CC2(CCCC2)CNc2ccc(F)cc21
InChIInChI=1S/C13H16FNO2S/c14-10-3-4-11-12(7-10)18(16,17)9-13(8-15-11)5-1-2-6-13/h3-4,7,15H,1-2,5-6,8-9H2
InChIKeySZRVNZJCLFFVAA-UHFFFAOYSA-N
MW269.34 g/mol
LogP2.59
Rot. Bonds

About 8-fluorospiro[4,5-dihydro-2H-1λ6,5-benzothiazepine-3,1'-cyclopentane] 1,1-dioxide

8-fluorospiro[4,5-dihydro-2H-1λ6,5-benzothiazepine-3,1'-cyclopentane] 1,1-dioxide (PubChem CID 115099644) has the molecular formula C13H16FNO2S and a molecular weight of 269.34 g/mol. Its IUPAC name is 8-fluorospiro[4,5-dihydro-2H-1λ6,5-benzothiazepine-3,1'-cyclopentane] 1,1-dioxide.

Molecular Properties

Compound Name8-fluorospiro[4,5-dihydro-2H-1λ6,5-benzothiazepine-3,1'-cyclopentane] 1,1-dioxide
PubChem CID115099644
Molecular FormulaC13H16FNO2S
Molecular Weight269.34 g/mol
Exact Mass269.09
IUPAC Name8-fluorospiro[4,5-dihydro-2H-1λ6,5-benzothiazepine-3,1'-cyclopentane] 1,1-dioxide
SMILESO=S1(=O)CC2(CCCC2)CNc2ccc(F)cc21
InChIInChI=1S/C13H16FNO2S/c14-10-3-4-11-12(7-10)18(16,17)9-13(8-15-11)5-1-2-6-13/h3-4,7,15H,1-2,5-6,8-9H2
InChIKeySZRVNZJCLFFVAA-UHFFFAOYSA-N
XLogP2.59
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 8-fluorospiro[4,5-dihydro-2H-1λ6,5-benzothiazepine-3,1'-cyclopentane] 1,1-dioxide with MolForge

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

Launch Full Analysis

Related Compounds

8-methoxyspiro[4,5-dihydro-2H-1λ6,5-benzothiazepine-3,1'-cyclohexane] 1,1-dioxide
CID 115099872
8-fluoro-1,1-dioxospiro[2,5-dihydro-1λ6,5-benzothiazepine-3,1'-cyclopentane]-4-one
CID 115099638
1,1-dioxospiro[4,5-dihydro-2H-1λ6,5-benzothiazepine-3,1'-cyclobutane]-7-amine
CID 115099965
7-methoxyspiro[4,5-dihydro-2H-1λ6,5-benzothiazepine-3,1'-cyclohexane] 1,1-dioxide
CID 115099820
methyl 1,1-dioxospiro[4,5-dihydro-2H-1λ6,5-benzothiazepine-3,1'-cyclopropane]-7-carboxylate
CID 115098955
7-fluorospiro[1,2,4,5-tetrahydro-1,5-benzodiazepine-3,4'-oxane]
CID 115440802
6-fluorospiro[1,2-dihydroindole-3,1'-cyclohexane]
CID 115024124
6,7-difluorospiro[1,2,4,5-tetrahydro-1,5-benzodiazepine-3,1'-cyclopentane]
CID 115434710
7-(trifluoromethyl)spiro[3,4-dihydro-1λ6,4-benzothiazine-2,1'-cyclohexane] 1,1-dioxide
CID 115098146
7-chlorospiro[1,2,4,5-tetrahydro-1,5-benzodiazepine-3,1'-cyclopentane]
CID 115434699
3-ethyl-7-fluoro-3,4-dihydro-2H-1λ6,4-benzothiazine 1,1-dioxide
CID 84625806
7-fluoro-3-propan-2-yl-3,4-dihydro-2H-1λ6,4-benzothiazine 1,1-dioxide
CID 84630796

Frequently Asked Questions

What is the IUPAC name of 8-fluorospiro[4,5-dihydro-2H-1λ6,5-benzothiazepine-3,1'-cyclopentane] 1,1-dioxide?
The IUPAC name of 8-fluorospiro[4,5-dihydro-2H-1λ6,5-benzothiazepine-3,1'-cyclopentane] 1,1-dioxide (CID 115099644) is 8-fluorospiro[4,5-dihydro-2H-1λ6,5-benzothiazepine-3,1'-cyclopentane] 1,1-dioxide.
What is the SMILES notation for 8-fluorospiro[4,5-dihydro-2H-1λ6,5-benzothiazepine-3,1'-cyclopentane] 1,1-dioxide?
The canonical SMILES for 8-fluorospiro[4,5-dihydro-2H-1λ6,5-benzothiazepine-3,1'-cyclopentane] 1,1-dioxide is O=S1(=O)CC2(CCCC2)CNc2ccc(F)cc21.
What is the InChIKey of 8-fluorospiro[4,5-dihydro-2H-1λ6,5-benzothiazepine-3,1'-cyclopentane] 1,1-dioxide?
The InChIKey is SZRVNZJCLFFVAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO2S/c14-10-3-4-11-12(7-10)18(16,17)9-13(8-15-11)5-1-2-6-13/h3-4,7,15H,1-2,5-6,8-9H2.
What are the key properties of 8-fluorospiro[4,5-dihydro-2H-1λ6,5-benzothiazepine-3,1'-cyclopentane] 1,1-dioxide?
8-fluorospiro[4,5-dihydro-2H-1λ6,5-benzothiazepine-3,1'-cyclopentane] 1,1-dioxide has a molecular weight of 269.34 g/mol, XLogP of 2.59, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-fluorospiro[4,5-dihydro-2H-1λ6,5-benzothiazepine-3,1'-cyclopentane] 1,1-dioxide is sourced from PubChem (CID 115099644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).