(3R)-3-cyclohexyl-7-(3-fluoro-4-methylphenoxy)-8-(4-fluorophenyl)-2-methyl-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepine 1,1-dioxide

C34H34F2N2O3S — CID 171450696

IUPAC(3R)-3-cyclohexyl-7-(3-fluoro-4-methylphenoxy)-8-(4-fluorophenyl)-2-methyl-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepine 1,1-dioxide
SMILESCc1ccc(Oc2cc3c(cc2-c2ccc(F)cc2)S(=O)(=O)N(C)[C@H](C2CCCCC2)CN3c2ccccc2)cc1F
InChIInChI=1S/C34H34F2N2O3S/c1-23-13-18-28(19-30(23)36)41-33-21-31-34(20-29(33)24-14-16-26(35)17-15-24)42(39,40)37(2)32(25-9-5-3-6-10-25)22-38(31)27-11-7-4-8-12-27/h4,7-8,11-21,25,32H,3,5-6,9-10,22H2,1-2H3/t32-/m0/s1
InChIKeyGVODMZBUTOXXQV-YTTGMZPUSA-N
MW588.72 g/mol
LogP8.45
Rot. Bonds5

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

(3R)-3-cyclohexyl-7-(3-fluoro-4-methylphenoxy)-8-(4-fluorophenyl)-2-methyl-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepine 1,1-dioxide (PubChem CID 171450696) has the molecular formula C34H34F2N2O3S and a molecular weight of 588.72 g/mol. Its IUPAC name is (3R)-3-cyclohexyl-7-(3-fluoro-4-methylphenoxy)-8-(4-fluorophenyl)-2-methyl-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepine 1,1-dioxide.

Molecular Properties

Compound Name(3R)-3-cyclohexyl-7-(3-fluoro-4-methylphenoxy)-8-(4-fluorophenyl)-2-methyl-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepine 1,1-dioxide
PubChem CID171450696
Molecular FormulaC34H34F2N2O3S
Molecular Weight588.72 g/mol
Exact Mass588.23
IUPAC Name(3R)-3-cyclohexyl-7-(3-fluoro-4-methylphenoxy)-8-(4-fluorophenyl)-2-methyl-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepine 1,1-dioxide
SMILESCc1ccc(Oc2cc3c(cc2-c2ccc(F)cc2)S(=O)(=O)N(C)[C@H](C2CCCCC2)CN3c2ccccc2)cc1F
InChIInChI=1S/C34H34F2N2O3S/c1-23-13-18-28(19-30(23)36)41-33-21-31-34(20-29(33)24-14-16-26(35)17-15-24)42(39,40)37(2)32(25-9-5-3-6-10-25)22-38(31)27-11-7-4-8-12-27/h4,7-8,11-21,25,32H,3,5-6,9-10,22H2,1-2H3/t32-/m0/s1
InChIKeyGVODMZBUTOXXQV-YTTGMZPUSA-N
XLogP8.45
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.72
LogP ≤ 58.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-cyclohexyl-7-(3-fluoro-4-methylphenoxy)-8-(4-fluorophenyl)-2-methyl-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepine 1,1-dioxide?
The IUPAC name of (3R)-3-cyclohexyl-7-(3-fluoro-4-methylphenoxy)-8-(4-fluorophenyl)-2-methyl-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepine 1,1-dioxide (CID 171450696) is (3R)-3-cyclohexyl-7-(3-fluoro-4-methylphenoxy)-8-(4-fluorophenyl)-2-methyl-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepine 1,1-dioxide.
What is the SMILES notation for (3R)-3-cyclohexyl-7-(3-fluoro-4-methylphenoxy)-8-(4-fluorophenyl)-2-methyl-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepine 1,1-dioxide?
The canonical SMILES for (3R)-3-cyclohexyl-7-(3-fluoro-4-methylphenoxy)-8-(4-fluorophenyl)-2-methyl-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepine 1,1-dioxide is Cc1ccc(Oc2cc3c(cc2-c2ccc(F)cc2)S(=O)(=O)N(C)[C@H](C2CCCCC2)CN3c2ccccc2)cc1F.
What is the InChIKey of (3R)-3-cyclohexyl-7-(3-fluoro-4-methylphenoxy)-8-(4-fluorophenyl)-2-methyl-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepine 1,1-dioxide?
The InChIKey is GVODMZBUTOXXQV-YTTGMZPUSA-N. The full InChI is InChI=1S/C34H34F2N2O3S/c1-23-13-18-28(19-30(23)36)41-33-21-31-34(20-29(33)24-14-16-26(35)17-15-24)42(39,40)37(2)32(25-9-5-3-6-10-25)22-38(31)27-11-7-4-8-12-27/h4,7-8,11-21,25,32H,3,5-6,9-10,22H2,1-2H3/t32-/m0/s1.
What are the key properties of (3R)-3-cyclohexyl-7-(3-fluoro-4-methylphenoxy)-8-(4-fluorophenyl)-2-methyl-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepine 1,1-dioxide?
(3R)-3-cyclohexyl-7-(3-fluoro-4-methylphenoxy)-8-(4-fluorophenyl)-2-methyl-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepine 1,1-dioxide has a molecular weight of 588.72 g/mol, XLogP of 8.45, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-cyclohexyl-7-(3-fluoro-4-methylphenoxy)-8-(4-fluorophenyl)-2-methyl-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepine 1,1-dioxide is sourced from PubChem (CID 171450696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).