8-bromo-7-fluoro-3-methyl-2,3,4,5-tetrahydro-1λ6,5-benzothiazepine 1,1-dioxide

C10H11BrFNO2S — CID 105357403

IUPAC8-bromo-7-fluoro-3-methyl-2,3,4,5-tetrahydro-1λ6,5-benzothiazepine 1,1-dioxide
SMILESCC1CNc2cc(F)c(Br)cc2S(=O)(=O)C1
InChIInChI=1S/C10H11BrFNO2S/c1-6-4-13-9-3-8(12)7(11)2-10(9)16(14,15)5-6/h2-3,6,13H,4-5H2,1H3
InChIKeyNLNBTUVXOVURMT-UHFFFAOYSA-N
MW308.17 g/mol
LogP2.42
Rot. Bonds

About 8-bromo-7-fluoro-3-methyl-2,3,4,5-tetrahydro-1λ6,5-benzothiazepine 1,1-dioxide

8-bromo-7-fluoro-3-methyl-2,3,4,5-tetrahydro-1λ6,5-benzothiazepine 1,1-dioxide (PubChem CID 105357403) has the molecular formula C10H11BrFNO2S and a molecular weight of 308.17 g/mol. Its IUPAC name is 8-bromo-7-fluoro-3-methyl-2,3,4,5-tetrahydro-1λ6,5-benzothiazepine 1,1-dioxide.

Molecular Properties

Compound Name8-bromo-7-fluoro-3-methyl-2,3,4,5-tetrahydro-1λ6,5-benzothiazepine 1,1-dioxide
PubChem CID105357403
Molecular FormulaC10H11BrFNO2S
Molecular Weight308.17 g/mol
Exact Mass306.97
IUPAC Name8-bromo-7-fluoro-3-methyl-2,3,4,5-tetrahydro-1λ6,5-benzothiazepine 1,1-dioxide
SMILESCC1CNc2cc(F)c(Br)cc2S(=O)(=O)C1
InChIInChI=1S/C10H11BrFNO2S/c1-6-4-13-9-3-8(12)7(11)2-10(9)16(14,15)5-6/h2-3,6,13H,4-5H2,1H3
InChIKeyNLNBTUVXOVURMT-UHFFFAOYSA-N
XLogP2.42
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.17
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 8-bromo-7-fluoro-3-methyl-2,3,4,5-tetrahydro-1λ6,5-benzothiazepine 1,1-dioxide with MolForge

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Related Compounds

7-bromo-6-fluoro-1,1-dioxo-4H-1λ6,4-benzothiazin-3-one
CID 105356994
3-(3-bromo-4-fluorophenyl)-6-methyl-1,4-thiazepane 1,1-dioxide
CID 66226179
6-bromo-7-fluoro-2-(methoxymethyl)-1,2,3,4-tetrahydroquinoxaline
CID 81082002
7-bromo-2-butan-2-yl-6-fluoro-1,2,3,4-tetrahydroquinoxaline
CID 116739867
7-bromo-8-fluoro-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one
CID 79290408
3-ethyl-7-fluoro-3,4-dihydro-2H-1λ6,4-benzothiazine 1,1-dioxide
CID 84625806
7-bromo-8-fluoro-3-phenyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one
CID 116739793
8-bromo-3-tert-butyl-7-chloro-2,3,4,5-tetrahydro-1λ6,2,5-benzothiadiazepine 1,1-dioxide
CID 174207247
7,9-difluoro-3-methyl-2,3,4,5-tetrahydro-1,5-benzoxazepine
CID 82230165
6-bromo-7-fluoro-3,4-dihydro-1H-quinolin-2-one
CID 43457689
2,6,7-trimethyl-3,4-dihydro-2H-1λ6,4-benzothiazine 1,1-dioxide
CID 84624940
8-bromo-7-fluoro-3,3a,4,5,10,10a-hexahydro-1H-furo[3,4-b][1,5]benzodiazepine
CID 116739917

Frequently Asked Questions

What is the IUPAC name of 8-bromo-7-fluoro-3-methyl-2,3,4,5-tetrahydro-1λ6,5-benzothiazepine 1,1-dioxide?
The IUPAC name of 8-bromo-7-fluoro-3-methyl-2,3,4,5-tetrahydro-1λ6,5-benzothiazepine 1,1-dioxide (CID 105357403) is 8-bromo-7-fluoro-3-methyl-2,3,4,5-tetrahydro-1λ6,5-benzothiazepine 1,1-dioxide.
What is the SMILES notation for 8-bromo-7-fluoro-3-methyl-2,3,4,5-tetrahydro-1λ6,5-benzothiazepine 1,1-dioxide?
The canonical SMILES for 8-bromo-7-fluoro-3-methyl-2,3,4,5-tetrahydro-1λ6,5-benzothiazepine 1,1-dioxide is CC1CNc2cc(F)c(Br)cc2S(=O)(=O)C1.
What is the InChIKey of 8-bromo-7-fluoro-3-methyl-2,3,4,5-tetrahydro-1λ6,5-benzothiazepine 1,1-dioxide?
The InChIKey is NLNBTUVXOVURMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrFNO2S/c1-6-4-13-9-3-8(12)7(11)2-10(9)16(14,15)5-6/h2-3,6,13H,4-5H2,1H3.
What are the key properties of 8-bromo-7-fluoro-3-methyl-2,3,4,5-tetrahydro-1λ6,5-benzothiazepine 1,1-dioxide?
8-bromo-7-fluoro-3-methyl-2,3,4,5-tetrahydro-1λ6,5-benzothiazepine 1,1-dioxide has a molecular weight of 308.17 g/mol, XLogP of 2.42, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-7-fluoro-3-methyl-2,3,4,5-tetrahydro-1λ6,5-benzothiazepine 1,1-dioxide is sourced from PubChem (CID 105357403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).