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

C34H34F2N2O3S — CID 171450701

IUPAC(3R)-3-cyclohexyl-7-(3-fluoro-2-methylphenoxy)-8-(4-fluorophenyl)-2-methyl-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepine 1,1-dioxide
SMILESCc1c(F)cccc1Oc1cc2c(cc1-c1ccc(F)cc1)S(=O)(=O)N(C)[C@H](C1CCCCC1)CN2c1ccccc1
InChIInChI=1S/C34H34F2N2O3S/c1-23-29(36)14-9-15-32(23)41-33-21-30-34(20-28(33)24-16-18-26(35)19-17-24)42(39,40)37(2)31(25-10-5-3-6-11-25)22-38(30)27-12-7-4-8-13-27/h4,7-9,12-21,25,31H,3,5-6,10-11,22H2,1-2H3/t31-/m0/s1
InChIKeyIXXRQYPRCDGSEX-HKBQPEDESA-N
MW588.72 g/mol
LogP8.45
Rot. Bonds5

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

(3R)-3-cyclohexyl-7-(3-fluoro-2-methylphenoxy)-8-(4-fluorophenyl)-2-methyl-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepine 1,1-dioxide (PubChem CID 171450701) has the molecular formula C34H34F2N2O3S and a molecular weight of 588.72 g/mol. Its IUPAC name is (3R)-3-cyclohexyl-7-(3-fluoro-2-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-2-methylphenoxy)-8-(4-fluorophenyl)-2-methyl-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepine 1,1-dioxide
PubChem CID171450701
Molecular FormulaC34H34F2N2O3S
Molecular Weight588.72 g/mol
Exact Mass588.23
IUPAC Name(3R)-3-cyclohexyl-7-(3-fluoro-2-methylphenoxy)-8-(4-fluorophenyl)-2-methyl-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepine 1,1-dioxide
SMILESCc1c(F)cccc1Oc1cc2c(cc1-c1ccc(F)cc1)S(=O)(=O)N(C)[C@H](C1CCCCC1)CN2c1ccccc1
InChIInChI=1S/C34H34F2N2O3S/c1-23-29(36)14-9-15-32(23)41-33-21-30-34(20-28(33)24-16-18-26(35)19-17-24)42(39,40)37(2)31(25-10-5-3-6-11-25)22-38(30)27-12-7-4-8-13-27/h4,7-9,12-21,25,31H,3,5-6,10-11,22H2,1-2H3/t31-/m0/s1
InChIKeyIXXRQYPRCDGSEX-HKBQPEDESA-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

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-cyclohexyl-7-(3-fluoro-2-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-2-methylphenoxy)-8-(4-fluorophenyl)-2-methyl-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepine 1,1-dioxide (CID 171450701) is (3R)-3-cyclohexyl-7-(3-fluoro-2-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-2-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-2-methylphenoxy)-8-(4-fluorophenyl)-2-methyl-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepine 1,1-dioxide is Cc1c(F)cccc1Oc1cc2c(cc1-c1ccc(F)cc1)S(=O)(=O)N(C)[C@H](C1CCCCC1)CN2c1ccccc1.
What is the InChIKey of (3R)-3-cyclohexyl-7-(3-fluoro-2-methylphenoxy)-8-(4-fluorophenyl)-2-methyl-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepine 1,1-dioxide?
The InChIKey is IXXRQYPRCDGSEX-HKBQPEDESA-N. The full InChI is InChI=1S/C34H34F2N2O3S/c1-23-29(36)14-9-15-32(23)41-33-21-30-34(20-28(33)24-16-18-26(35)19-17-24)42(39,40)37(2)31(25-10-5-3-6-11-25)22-38(30)27-12-7-4-8-13-27/h4,7-9,12-21,25,31H,3,5-6,10-11,22H2,1-2H3/t31-/m0/s1.
What are the key properties of (3R)-3-cyclohexyl-7-(3-fluoro-2-methylphenoxy)-8-(4-fluorophenyl)-2-methyl-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepine 1,1-dioxide?
(3R)-3-cyclohexyl-7-(3-fluoro-2-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-2-methylphenoxy)-8-(4-fluorophenyl)-2-methyl-5-phenyl-3,4-dihydro-1λ6,2,5-benzothiadiazepine 1,1-dioxide is sourced from PubChem (CID 171450701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).