DesChloro Tolvaptan

CAT: 1596-AR-T02619-01Size: 10 UnitsDry Ice: NoHazardous: No

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CAT#:1596-AR-T02619-01Size:10 Units

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CAS Number

1432725-23-9

Synonyms

N- (4- (5-hydroxy-2,3,4,5-tetrahydro-1H-benzo[b]azepine-1-carbonyl) -3-methylphenyl) -2-methylbenzamide

Molecular Formula

C26H26N2O3

Molecular Weight

414.51

API Name

Tolvaptan

Chemical Information

N-(4-(5-Hydroxy-2,3,4,5-tetrahydro-1H-benzo[b]azepine-1-carbonyl)-3-methylphenyl)-2-methylbenzamide

CAS Number	1432725-23-9
PubChem CID	71767690
IUPAC Name	N-[4-(5-hydroxy-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)-3-methylphenyl]-2-methylbenzamide
Molecular Formula	C26H26N2O3
Molecular Weight	414.5
XLogP	4.1
Topological Polar Surface Area	69.6
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	3
Heavy Atom Count	31
Formal Charge	0
Complexity	638

SMILES

CC1=CC=CC=C1C(=O)NC2=CC(=C(C=C2)C(=O)N3CCCC(C4=CC=CC=C43)O)C

InChI

InChI=1S/C26H26N2O3/c1-17-8-3-4-9-20(17)25(30)27-19-13-14-21(18(2)16-19)26(31)28-15-7-12-24(29)22-10-5-6-11-23(22)28/h3-6,8-11,13-14,16,24,29H,7,12,15H2,1-2H3,(H,27,30)

InChIKey

TWKDOSHOLYKYDR-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 1432725-23-9

CID: 71767690

Formula: C26H26N2O3

MW: 414.5

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	414.5
XLogP3	4.1
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	3
Exact Mass	414.19434270
Monoisotopic Mass	414.19434270
Topological Polar Surface Area	69.6 Å²
Heavy Atom Count	31
Formal Charge	0
Complexity	638
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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CS-EO-00192	DesChloro Tolvaptan
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DesChloro Tolvaptan

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