(3R)-8-bromo-3-butyl-7-fluoro-2-methyl-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepine 1,1-dioxide

C19H22BrFN2O2S — CID 170964138

IUPAC(3R)-8-bromo-3-butyl-7-fluoro-2-methyl-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepine 1,1-dioxide
SMILESCCCC[C@@H]1CN(c2ccccc2)c2cc(F)c(Br)cc2S(=O)(=O)N1C
InChIInChI=1S/C19H22BrFN2O2S/c1-3-4-8-15-13-23(14-9-6-5-7-10-14)18-12-17(21)16(20)11-19(18)26(24,25)22(15)2/h5-7,9-12,15H,3-4,8,13H2,1-2H3/t15-/m1/s1
InChIKeyMODJJTPWMWZPJX-OAHLLOKOSA-N
MW441.37 g/mol
LogP4.92
Rot. Bonds4

About (3R)-8-bromo-3-butyl-7-fluoro-2-methyl-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepine 1,1-dioxide

(3R)-8-bromo-3-butyl-7-fluoro-2-methyl-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepine 1,1-dioxide (PubChem CID 170964138) has the molecular formula C19H22BrFN2O2S and a molecular weight of 441.37 g/mol. Its IUPAC name is (3R)-8-bromo-3-butyl-7-fluoro-2-methyl-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepine 1,1-dioxide.

Molecular Properties

Compound Name(3R)-8-bromo-3-butyl-7-fluoro-2-methyl-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepine 1,1-dioxide
PubChem CID170964138
Molecular FormulaC19H22BrFN2O2S
Molecular Weight441.37 g/mol
Exact Mass440.06
IUPAC Name(3R)-8-bromo-3-butyl-7-fluoro-2-methyl-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepine 1,1-dioxide
SMILESCCCC[C@@H]1CN(c2ccccc2)c2cc(F)c(Br)cc2S(=O)(=O)N1C
InChIInChI=1S/C19H22BrFN2O2S/c1-3-4-8-15-13-23(14-9-6-5-7-10-14)18-12-17(21)16(20)11-19(18)26(24,25)22(15)2/h5-7,9-12,15H,3-4,8,13H2,1-2H3/t15-/m1/s1
InChIKeyMODJJTPWMWZPJX-OAHLLOKOSA-N
XLogP4.92
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.37
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3R)-8-bromo-3-butyl-7-fluoro-2-methyl-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepine 1,1-dioxide with MolForge

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Launch Full Analysis

Related Compounds

3-butyl-7-methoxy-2-methyl-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepine 1,1-dioxide
CID 175983628
4-(3-butyl-2-methyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl)benzoic acid
CID 170192329
(3R)-3-butyl-7-(2-chlorophenoxy)-8-(4-fluorophenyl)-2-methyl-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepine 1,1-dioxide
CID 171450516
5-(3-butyl-7-formyl-2-methyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl)-2-fluorobenzoic acid
CID 170963923
3-(3-butyl-2-methyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl)benzoic acid
CID 169162039
5-[3-butyl-2-methyl-1,1-dioxo-5-phenyl-7-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]-2-fluorobenzoic acid
CID 170963664
3-(3-butyl-2-methyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl)-5-methylbenzoic acid
CID 170192291
methyl 3-(3-butyl-2-methyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl)-2-fluoroprop-2-enoate
CID 174110658
3-(4-fluorobutyl)-2-methyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-ol
CID 169162413
3-[[(3R)-3-butyl-2-methyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]oxy]-2-methoxypropanoic acid
CID 166153124
3-[(3-butyl-2-methyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl)-methylamino]-2-fluorobenzoic acid
CID 170192718
ethyl (E)-3-(3-butyl-2-methyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl)prop-2-enoate
CID 169161993

Frequently Asked Questions

What is the IUPAC name of (3R)-8-bromo-3-butyl-7-fluoro-2-methyl-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepine 1,1-dioxide?
The IUPAC name of (3R)-8-bromo-3-butyl-7-fluoro-2-methyl-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepine 1,1-dioxide (CID 170964138) is (3R)-8-bromo-3-butyl-7-fluoro-2-methyl-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepine 1,1-dioxide.
What is the SMILES notation for (3R)-8-bromo-3-butyl-7-fluoro-2-methyl-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepine 1,1-dioxide?
The canonical SMILES for (3R)-8-bromo-3-butyl-7-fluoro-2-methyl-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepine 1,1-dioxide is CCCC[C@@H]1CN(c2ccccc2)c2cc(F)c(Br)cc2S(=O)(=O)N1C.
What is the InChIKey of (3R)-8-bromo-3-butyl-7-fluoro-2-methyl-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepine 1,1-dioxide?
The InChIKey is MODJJTPWMWZPJX-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H22BrFN2O2S/c1-3-4-8-15-13-23(14-9-6-5-7-10-14)18-12-17(21)16(20)11-19(18)26(24,25)22(15)2/h5-7,9-12,15H,3-4,8,13H2,1-2H3/t15-/m1/s1.
What are the key properties of (3R)-8-bromo-3-butyl-7-fluoro-2-methyl-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepine 1,1-dioxide?
(3R)-8-bromo-3-butyl-7-fluoro-2-methyl-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepine 1,1-dioxide has a molecular weight of 441.37 g/mol, XLogP of 4.92, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-8-bromo-3-butyl-7-fluoro-2-methyl-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepine 1,1-dioxide is sourced from PubChem (CID 170964138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).