7-fluoro-8-methoxy-2,3,4,5-tetrahydro-1,5-benzothiazepine

C10H12FNOS — CID 114827363

IUPAC7-fluoro-8-methoxy-2,3,4,5-tetrahydro-1,5-benzothiazepine
SMILESCOc1cc2c(cc1F)NCCCS2
InChIInChI=1S/C10H12FNOS/c1-13-9-6-10-8(5-7(9)11)12-3-2-4-14-10/h5-6,12H,2-4H2,1H3
InChIKeyFGIGVKOHDQYYPD-UHFFFAOYSA-N
MW213.28 g/mol
LogP2.74
Rot. Bonds1

About 7-fluoro-8-methoxy-2,3,4,5-tetrahydro-1,5-benzothiazepine

7-fluoro-8-methoxy-2,3,4,5-tetrahydro-1,5-benzothiazepine (PubChem CID 114827363) has the molecular formula C10H12FNOS and a molecular weight of 213.28 g/mol. Its IUPAC name is 7-fluoro-8-methoxy-2,3,4,5-tetrahydro-1,5-benzothiazepine.

Molecular Properties

Compound Name7-fluoro-8-methoxy-2,3,4,5-tetrahydro-1,5-benzothiazepine
PubChem CID114827363
Molecular FormulaC10H12FNOS
Molecular Weight213.28 g/mol
Exact Mass213.06
IUPAC Name7-fluoro-8-methoxy-2,3,4,5-tetrahydro-1,5-benzothiazepine
SMILESCOc1cc2c(cc1F)NCCCS2
InChIInChI=1S/C10H12FNOS/c1-13-9-6-10-8(5-7(9)11)12-3-2-4-14-10/h5-6,12H,2-4H2,1H3
InChIKeyFGIGVKOHDQYYPD-UHFFFAOYSA-N
XLogP2.74
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.28
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

7-fluoro-2,3,4,5-tetrahydro-1,5-benzothiazepine-8-sulfonyl chloride
CID 75525748
7,8-dimethoxy-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine
CID 79014767
ethane;6-fluoro-5-methoxy-2-methyl-2,3-dihydro-1H-indole
CID 145147315
3-(2,2-dimethylpropyl)-7-fluoro-8-methoxy-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine
CID 107475377
2-(2,5-difluoro-4-methoxyphenyl)piperazine
CID 116856206
3-ethylidene-5-fluoro-6-methoxy-1,2-dihydroisoindole
CID 153364923
7-fluoro-8-methoxy-4'-methylspiro[2,5-dihydro-1H-1,5-benzodiazepine-3,1'-cyclohexane]-4-one
CID 115443221
1-bromo-2,4-difluoro-5-methoxybenzene;1,5-dibromo-2,4-difluorobenzene
CID 160948339
7-methoxy-6-methylspiro[3,4-dihydro-2H-1-benzothiepine-5,3'-pyrrolidine]
CID 82624587
6-methoxy-7-methyl-1,2,3,4-tetrahydroquinoline
CID 84656157
1-(2,5-difluoro-4-methoxyphenyl)cyclobutan-1-amine
CID 117303916
7,8-dimethoxy-5-propan-2-yl-1,2,3,4-tetrahydro-1,5-benzodiazepine
CID 83002003

Frequently Asked Questions

What is the IUPAC name of 7-fluoro-8-methoxy-2,3,4,5-tetrahydro-1,5-benzothiazepine?
The IUPAC name of 7-fluoro-8-methoxy-2,3,4,5-tetrahydro-1,5-benzothiazepine (CID 114827363) is 7-fluoro-8-methoxy-2,3,4,5-tetrahydro-1,5-benzothiazepine.
What is the SMILES notation for 7-fluoro-8-methoxy-2,3,4,5-tetrahydro-1,5-benzothiazepine?
The canonical SMILES for 7-fluoro-8-methoxy-2,3,4,5-tetrahydro-1,5-benzothiazepine is COc1cc2c(cc1F)NCCCS2.
What is the InChIKey of 7-fluoro-8-methoxy-2,3,4,5-tetrahydro-1,5-benzothiazepine?
The InChIKey is FGIGVKOHDQYYPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12FNOS/c1-13-9-6-10-8(5-7(9)11)12-3-2-4-14-10/h5-6,12H,2-4H2,1H3.
What are the key properties of 7-fluoro-8-methoxy-2,3,4,5-tetrahydro-1,5-benzothiazepine?
7-fluoro-8-methoxy-2,3,4,5-tetrahydro-1,5-benzothiazepine has a molecular weight of 213.28 g/mol, XLogP of 2.74, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-8-methoxy-2,3,4,5-tetrahydro-1,5-benzothiazepine is sourced from PubChem (CID 114827363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).