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5-Dehydro Tolvaptan-d7

CAT: 0804-HY-131679S-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-131679S-01Size:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
5-Dehydro Tolvaptan-d7 is the deuterium labeled 5-Dehydro Tolvaptan[1].
CAS Number
1296212-29-7
UNSPSC
12352005
Target
Isotope-Labeled Compounds
Related Pathways
Others
Field of Research
Others
Solubility
10 mM in DMSO
Smiles
C(=O)(N1C=2C(=CC(Cl)=CC2)C(=O)CCC1)C3=C(C)C=C(NC(=O)C4=C(C([2H])([2H])[2H])C(=C(C(=C4[2H])[2H])[2H])[2H])C=C3
Molecular Formula
C26H16D7ClN2O3
Molecular Weight
453.97
References & Citations
[1]Russak EM, et al. Impact of Deuterium Substitution on the Pharmacokinetics of Pharmaceuticals. Ann Pharmacother. 2019;53 (2) :211-216.
Shipping Conditions
Room temperature
Scientific Category
Isotope-Labeled Compounds
Clinical Information
No Development Reported

Chemical Information

5-Dehydro Tolvaptan-d7
CAS Number1296212-29-7
PubChem CID88876159
IUPAC NameN-[4-(7-chloro-5-oxo-3,4-dihydro-2H-1-benzazepine-1-carbonyl)-3-methylphenyl]-2,3,4,5-tetradeuterio-6-(trideuteriomethyl)benzamide
Molecular FormulaC26H23ClN2O3
Molecular Weight454.0
XLogP5
Topological Polar Surface Area66.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count3
Heavy Atom Count32
Formal Charge0
Complexity713
SMILES
[2H]C1=C(C(=C(C(=C1[2H])C(=O)NC2=CC(=C(C=C2)C(=O)N3CCCC(=O)C4=C3C=CC(=C4)Cl)C)C([2H])([2H])[2H])[2H])[2H]
InChI
InChI=1S/C26H23ClN2O3/c1-16-6-3-4-7-20(16)25(31)28-19-10-11-21(17(2)14-19)26(32)29-13-5-8-24(30)22-15-18(27)9-12-23(22)29/h3-4,6-7,9-12,14-15H,5,8,13H2,1-2H3,(H,28,31)/i1D3,3D,4D,6D,7D
InChIKey
VENGMROMZOKURN-FFQSSJIFSA-N
Chemical Structure
2D Structure
2D structure of 5-Dehydro Tolvaptan-d7
CAS: 1296212-29-7
CID: 88876159
Formula: C26H23ClN2O3
MW: 454.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight454.0
XLogP35
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count3
Exact Mass453.1836575
Monoisotopic Mass453.1836575
Topological Polar Surface Area66.5 Ų
Heavy Atom Count32
Formal Charge0
Complexity713
Isotope Atom Count7
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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