(3R)-8-bromo-7-chloro-2-methyl-3-(oxan-4-yl)-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepine 1,1-dioxide

C20H22BrClN2O3S — CID 170963902

IUPAC(3R)-8-bromo-7-chloro-2-methyl-3-(oxan-4-yl)-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepine 1,1-dioxide
SMILESCN1[C@H](C2CCOCC2)CN(c2ccccc2)c2cc(Cl)c(Br)cc2S1(=O)=O
InChIInChI=1S/C20H22BrClN2O3S/c1-23-19(14-7-9-27-10-8-14)13-24(15-5-3-2-4-6-15)18-12-17(22)16(21)11-20(18)28(23,25)26/h2-6,11-12,14,19H,7-10,13H2,1H3/t19-/m0/s1
InChIKeyRVZVBQGWPNVTMA-IBGZPJMESA-N
MW485.83 g/mol
LogP4.67
Rot. Bonds2

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

(3R)-8-bromo-7-chloro-2-methyl-3-(oxan-4-yl)-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepine 1,1-dioxide (PubChem CID 170963902) has the molecular formula C20H22BrClN2O3S and a molecular weight of 485.83 g/mol. Its IUPAC name is (3R)-8-bromo-7-chloro-2-methyl-3-(oxan-4-yl)-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepine 1,1-dioxide.

Molecular Properties

Compound Name(3R)-8-bromo-7-chloro-2-methyl-3-(oxan-4-yl)-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepine 1,1-dioxide
PubChem CID170963902
Molecular FormulaC20H22BrClN2O3S
Molecular Weight485.83 g/mol
Exact Mass484.02
IUPAC Name(3R)-8-bromo-7-chloro-2-methyl-3-(oxan-4-yl)-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepine 1,1-dioxide
SMILESCN1[C@H](C2CCOCC2)CN(c2ccccc2)c2cc(Cl)c(Br)cc2S1(=O)=O
InChIInChI=1S/C20H22BrClN2O3S/c1-23-19(14-7-9-27-10-8-14)13-24(15-5-3-2-4-6-15)18-12-17(22)16(21)11-20(18)28(23,25)26/h2-6,11-12,14,19H,7-10,13H2,1H3/t19-/m0/s1
InChIKeyRVZVBQGWPNVTMA-IBGZPJMESA-N
XLogP4.67
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.83
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Related Compounds

(3R)-8-bromo-7-chloro-3-cyclopropyl-2-methyl-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepine 1,1-dioxide
CID 170963593
(3R)-7-chloro-3-cyclohexyl-2-methyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-ol
CID 177286295
5-[(3R)-7-chloro-3-cyclohexyl-2-methyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]-3-methylfuran-2-carboxylic acid
CID 171450600
3-[(3R)-7-chloro-3-cyclohexyl-2-methyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]-1H-pyrazole-5-carboxylic acid
CID 170963512
4-[(3R)-7-chloro-3-cyclohexyl-2-methyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]-2,2-dimethylbutanoic acid
CID 177286262
(2R)-2-amino-4-[(3R)-7-chloro-3-cyclohexyl-2-methyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]butanoic acid;hydrochloride
CID 177286320
4-(7-chloro-3-cyclohexyl-2-methyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl)pyridine-2-carboxylic acid
CID 174212275
methyl 2-amino-5-[(3R)-7-chloro-3-cyclohexyl-2-methyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]benzoate
CID 170963853
5-[(3S)-7-chloro-2-methyl-3-(oxan-2-yl)-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]-2-fluorobenzoic acid
CID 170963821
methyl 3-amino-5-[(3R)-7-chloro-3-cyclohexyl-2-methyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]thiophene-2-carboxylate
CID 170963577
5-[(3R)-7-chloro-3-cyclohexyl-2-methyl-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepin-8-yl]-2-(phenylcarbamoylamino)benzoic acid
CID 170963669
1-[[3-cyclohexyl-2-methyl-7-(methylamino)-1,1-dioxo-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepine-8-carbonyl]amino]cyclopropane-1-carboxylic acid
CID 177325084

Frequently Asked Questions

What is the IUPAC name of (3R)-8-bromo-7-chloro-2-methyl-3-(oxan-4-yl)-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepine 1,1-dioxide?
The IUPAC name of (3R)-8-bromo-7-chloro-2-methyl-3-(oxan-4-yl)-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepine 1,1-dioxide (CID 170963902) is (3R)-8-bromo-7-chloro-2-methyl-3-(oxan-4-yl)-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepine 1,1-dioxide.
What is the SMILES notation for (3R)-8-bromo-7-chloro-2-methyl-3-(oxan-4-yl)-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepine 1,1-dioxide?
The canonical SMILES for (3R)-8-bromo-7-chloro-2-methyl-3-(oxan-4-yl)-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepine 1,1-dioxide is CN1[C@H](C2CCOCC2)CN(c2ccccc2)c2cc(Cl)c(Br)cc2S1(=O)=O.
What is the InChIKey of (3R)-8-bromo-7-chloro-2-methyl-3-(oxan-4-yl)-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepine 1,1-dioxide?
The InChIKey is RVZVBQGWPNVTMA-IBGZPJMESA-N. The full InChI is InChI=1S/C20H22BrClN2O3S/c1-23-19(14-7-9-27-10-8-14)13-24(15-5-3-2-4-6-15)18-12-17(22)16(21)11-20(18)28(23,25)26/h2-6,11-12,14,19H,7-10,13H2,1H3/t19-/m0/s1.
What are the key properties of (3R)-8-bromo-7-chloro-2-methyl-3-(oxan-4-yl)-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepine 1,1-dioxide?
(3R)-8-bromo-7-chloro-2-methyl-3-(oxan-4-yl)-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepine 1,1-dioxide has a molecular weight of 485.83 g/mol, XLogP of 4.67, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-8-bromo-7-chloro-2-methyl-3-(oxan-4-yl)-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepine 1,1-dioxide is sourced from PubChem (CID 170963902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).